|
|
6 HB01A HOH...OH2 DIMER
16 2 1 3 1 0 0 0 0 0 0 0 0 -0.107700 2.162400 1.967400 1XA 0 -0.87390 -0.87390 1 O1 1
42 1 1 0 0 0 0 0 0 0 0 0 0 0.472700 1.763800 2.602700 1XA 0 0.45030 0.45030 1 H2 2
42 1 1 0 0 0 0 0 0 0 0 0 0 -0.932100 2.293900 2.417500 1XA 0 0.45020 0.45020 1 H3 3
16 5 1 6 1 0 0 0 0 0 0 0 0 -0.615800 0.090600 -0.100800 2XA 0 -0.92530 -0.92530 2 O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.425300 0.806000 0.497400 2XA 0 0.47470 0.47470 2 H2 5
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.381500 0.411300 -0.960100 2XA 0 0.42400 0.42400 2 H3 6
6 HB01B HOH...HOH CYCLIC DIMER, CS
16 2 1 3 1 0 0 0 0 0 0 0 0 -0.231076 0.000000 -1.384550 1XA 0 -0.87570 -0.87570 H2O1 O1 1
42 1 1 0 0 0 0 0 0 0 0 0 0 0.003003 0.000000 -2.301930 1XA 0 0.42800 0.42800 H2O1 H2 2
42 1 1 0 0 0 0 0 0 0 0 0 0 0.585529 0.000000 -0.900843 1XA 0 0.44770 0.44770 H2O1 H3 3
16 5 1 6 1 0 0 0 0 0 0 0 0 0.231076 0.000000 1.384550 2XA 0 -0.87570 -0.87570 H2O2 O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.585529 0.000000 0.900843 2XA 0 0.44770 0.44770 H2O2 H2 5
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.003003 0.000000 2.301930 2XA 0 0.42800 0.42800 H2O2 H3 6
9 HB02A HOH...OHCH3 DIMER
3 2 1 3 1 4 1 5 1 0 0 0 0 0.670700 -0.160700 3.661800 1XA 0 -0.17800 -0.17800 METH C1 1
16 1 1 6 1 0 0 0 0 0 0 0 0 0.841700 -1.045400 2.581500 1XA 0 -0.74670 -0.74670 METH O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.174800 0.758100 3.400800 1XA 0 0.18560 0.18560 METH H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.377500 0.057600 3.839100 1XA 0 0.15920 0.15920 METH H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 1.112600 -0.556900 4.570800 1XA 0 0.15400 0.15400 METH H5 5
42 2 1 0 0 0 0 0 0 0 0 0 0 0.388800 -1.858000 2.758700 1XA 0 0.44940 0.44940 METH H6 6
16 8 1 9 1 0 0 0 0 0 0 0 0 -0.100700 0.451600 0.218000 2XA 0 -0.92630 -0.92630 H2O O1 7
42 7 1 0 0 0 0 0 0 0 0 0 0 0.224600 -0.107200 0.916600 2XA 0 0.47950 0.47950 H2O H2 8
42 7 1 0 0 0 0 0 0 0 0 0 0 0.624900 0.552100 -0.381800 2XA 0 0.42320 0.42320 H2O H3 9
9 HB02B CH3OH...OH2 DIMER
3 2 1 3 1 4 1 5 1 0 0 0 0 -2.950100 -0.877100 -1.699400 1XA 0 -0.15610 -0.15610 METH C1 1
16 1 1 6 1 0 0 0 0 0 0 0 0 -2.204300 0.236200 -1.312100 1XA 0 -0.77760 -0.77760 METH O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.822300 -0.519800 -2.231600 1XA 0 0.15940 0.15940 METH H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -2.392500 -1.534800 -2.363900 1XA 0 0.13110 0.13110 METH H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -3.288700 -1.462400 -0.846400 1XA 0 0.13110 0.13110 METH H5 5
42 2 1 0 0 0 0 0 0 0 0 0 0 -1.430400 -0.053300 -0.842200 1XA 0 0.48560 0.48560 METH H6 6
16 8 1 9 1 0 0 0 0 0 0 0 0 0.253900 -0.495500 0.168100 2XA 0 -0.87440 -0.87440 H2O O1 7
42 7 1 0 0 0 0 0 0 0 0 0 0 0.240300 -0.068600 1.014800 2XA 0 0.45050 0.45050 H2O H2 8
42 7 1 0 0 0 0 0 0 0 0 0 0 1.004500 -0.140200 -0.289600 2XA 0 0.45040 0.45040 H2O H3 9
12 HB03A CH3OH...OHCH3 METHANOL DIMER
3 2 1 3 1 4 1 5 1 0 0 0 0 0.088800 -0.126100 0.190200 1XA 0 -0.17710 -0.17710 METH C1 1
16 1 1 6 1 0 0 0 0 0 0 0 0 0.030800 0.090800 1.578700 1XA 0 -0.74650 -0.74650 METH O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.048600 0.236800 -0.146800 1XA 0 0.18570 0.18570 METH H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 0.010700 -1.180700 -0.054300 1XA 0 0.15810 0.15810 METH H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.693100 0.420100 -0.328000 1XA 0 0.15460 0.15460 METH H5 5
42 2 1 0 0 0 0 0 0 0 0 0 0 -0.792100 -0.230800 1.919500 1XA 0 0.44990 0.44990 METH H6 6
3 8 1 9 1 10 1 11 1 0 0 0 0 3.163600 -0.085000 3.510300 1XA 0 -0.15580 -0.15580 METH C11 7
16 7 1 12 1 0 0 0 0 0 0 0 0 2.422700 -1.065000 2.850300 1XA 0 -0.77840 -0.77840 METH O22 8
41 7 1 0 0 0 0 0 0 0 0 0 0 4.058000 -0.554500 3.899000 1XA 0 0.15930 0.15930 METH H33 9
41 7 1 0 0 0 0 0 0 0 0 0 0 3.465400 0.721300 2.844100 1XA 0 0.13010 0.13010 METH H44 10
41 7 1 0 0 0 0 0 0 0 0 0 0 2.618200 0.350300 4.345800 1XA 0 0.13050 0.13050 METH H55 11
42 8 1 0 0 0 0 0 0 0 0 0 0 1.632400 -0.673400 2.495600 1XA 0 0.48970 0.48970 METH H66 12
16 HB04A C6H5OH...OH2 DIMER
2 2 1 3 2 4 1 0 0 0 0 0 0 -0.009600 0.027400 0.078300 1XA 0 0.41040 0.41040 PHEN C1 1
2 1 1 5 2 6 1 0 0 0 0 0 0 1.378300 0.022600 0.117200 1XA 0 -0.30350 -0.30350 PHEN C2 2
2 1 2 7 1 8 1 0 0 0 0 0 0 -0.693500 1.233500 -0.023900 1XA 0 -0.25380 -0.25380 PHEN C3 3
16 1 1 9 1 0 0 0 0 0 0 0 0 -0.739000 -1.102500 0.136100 1XA 0 -0.80840 -0.80840 PHEN O4 4
2 2 2 10 1 11 1 0 0 0 0 0 0 2.071900 1.221500 0.053600 1XA 0 -0.18010 -0.18010 PHEN C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 1.906800 -0.911200 0.196300 1XA 0 0.21160 0.21160 PHEN H6 6
2 3 1 10 2 12 1 0 0 0 0 0 0 0.011500 2.420100 -0.086300 1XA 0 -0.18180 -0.18180 PHEN C7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.767500 1.218800 -0.052700 1XA 0 0.20740 0.20740 PHEN H8 8
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.180900 -1.872200 0.204500 1XA 0 0.51540 0.51540 PHEN H9 9
2 5 1 7 2 13 1 0 0 0 0 0 0 1.399300 2.426300 -0.048300 1XA 0 -0.23040 -0.23040 PHEN C10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.147400 1.207000 0.084400 1XA 0 0.19560 0.19560 PHEN H11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.526800 3.348400 -0.165400 1XA 0 0.19640 0.19640 PHEN H12 12
41 10 1 0 0 0 0 0 0 0 0 0 0 1.942400 3.352700 -0.097200 1XA 0 0.19130 0.19130 PHEN H13 13
16 15 1 16 1 0 0 0 0 0 0 0 0 0.790300 -3.558600 0.346600 2XA 0 -0.88140 -0.88140 H2O O1 14
42 14 1 0 0 0 0 0 0 0 0 0 0 0.626000 -4.057200 1.136400 2XA 0 0.45560 0.45560 H2O H2 15
42 14 1 0 0 0 0 0 0 0 0 0 0 0.668800 -4.159600 -0.376900 2XA 0 0.45560 0.45560 H2O H3 16
16 HB04B HOH...OHC6H5 DIMER
2 2 1 3 2 4 1 0 0 0 0 0 0 0.122700 -0.062200 -0.253200 1XA 0 0.41490 0.41490 PHEN C1 1
2 1 1 5 2 6 1 0 0 0 0 0 0 1.479000 0.007200 0.012600 1XA 0 -0.28590 -0.28590 PHEN C2 2
2 1 2 7 1 8 1 0 0 0 0 0 0 -0.646200 1.091000 -0.310700 1XA 0 -0.26540 -0.26540 PHEN C3 3
16 1 1 9 1 0 0 0 0 0 0 0 0 -0.507900 -1.248500 -0.471700 1XA 0 -0.79100 -0.79100 PHEN O4 4
2 2 2 10 1 11 1 0 0 0 0 0 0 2.071400 1.243700 0.223300 1XA 0 -0.18280 -0.18280 PHEN C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 2.070300 -0.892300 0.054900 1XA 0 0.19360 0.19360 PHEN H6 6
2 3 1 10 2 12 1 0 0 0 0 0 0 -0.041000 2.315500 -0.099800 1XA 0 -0.18520 -0.18520 PHEN C7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.697900 1.010900 -0.513100 1XA 0 0.24530 0.24530 PHEN H8 8
42 4 1 0 0 0 0 0 0 0 0 0 0 0.089000 -1.974500 -0.352800 1XA 0 0.46390 0.46390 PHEN H9 9
2 5 1 7 2 13 1 0 0 0 0 0 0 1.318700 2.402400 0.168000 1XA 0 -0.22170 -0.22170 PHEN C10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.125500 1.293400 0.430300 1XA 0 0.20590 0.20590 PHEN H11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 -0.637400 3.209300 -0.142800 1XA 0 0.20930 0.20930 PHEN H12 12
41 10 1 0 0 0 0 0 0 0 0 0 0 1.780300 3.358900 0.331800 1XA 0 0.20200 0.20200 PHEN H13 13
16 15 1 16 1 0 0 0 0 0 0 0 0 -3.457900 -0.983100 -1.123300 2XA 0 -0.90790 -0.90790 H2O O1 14
42 14 1 0 0 0 0 0 0 0 0 0 0 -2.599100 -1.248100 -0.815100 2XA 0 0.47750 0.47750 H2O H2 15
42 14 1 0 0 0 0 0 0 0 0 0 0 -3.388800 -0.975000 -2.067900 2XA 0 0.42760 0.42760 H2O H3 16
15 HB05A T-NMA...OH2 DIMER
3 2 1 7 1 8 1 9 1 0 0 0 0 0.022200 0.187600 -0.013600 1XA 0 -0.58450 -0.58450 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.025100 0.058400 1.496200 1XA 0 0.73720 0.73720 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.054300 -0.032900 2.114300 1XA 0 -0.62270 -0.62270 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.182500 0.052400 2.089100 1XA 0 -0.83100 -0.83100 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.308600 -0.065200 3.523100 1XA 0 -0.26590 -0.26590 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.007600 0.131700 1.537600 1XA 0 0.45760 0.45760 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.972000 0.263700 -0.435700 1XA 0 0.17520 0.17520 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.596300 1.065500 -0.285700 1XA 0 0.19620 0.19620 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.526000 -0.674600 -0.434400 1XA 0 0.19620 0.19620 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.813700 0.755400 4.028600 1XA 0 0.18060 0.18060 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.360500 -0.051500 3.777300 1XA 0 0.16010 0.16010 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.872300 -0.990400 3.879800 1XA 0 0.18100 0.18100 TNMA H12 12
16 14 1 15 1 0 0 0 0 0 0 0 0 -3.798400 0.295400 0.413500 2XA 0 -0.88230 -0.88230 H2O O1 13
42 13 1 0 0 0 0 0 0 0 0 0 0 -4.241300 1.094600 0.161500 2XA 0 0.45100 0.45100 H2O H2 14
42 13 1 0 0 0 0 0 0 0 0 0 0 -4.296600 -0.414500 0.031200 2XA 0 0.45100 0.45100 H2O H3 15
15 HB05B HOH...T-NMA DIMER
3 2 1 7 1 8 1 9 1 0 0 0 0 -0.050500 -0.009600 -0.052500 1XA 0 -0.57810 -0.57810 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 -0.006700 -0.095900 1.457200 1XA 0 0.75890 0.75890 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.046000 -0.217200 2.036100 1XA 0 -0.64350 -0.64350 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.187700 -0.033600 2.093700 1XA 0 -0.78340 -0.78340 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.308900 -0.174600 3.532600 1XA 0 -0.29360 -0.29360 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.018400 -0.001500 1.551300 1XA 0 0.38640 0.38640 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.032300 0.226300 -0.444700 1XA 0 0.16730 0.16730 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.654700 0.745500 -0.375100 1XA 0 0.21130 0.21130 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.274400 -0.959700 -0.460900 1XA 0 0.20870 0.20870 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.564900 0.426200 4.032000 1XA 0 0.22660 0.22660 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.293300 0.162300 3.828600 1XA 0 0.16940 0.16940 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.180900 -1.205100 3.844400 1XA 0 0.18540 0.18540 TNMA H12 12
16 14 1 15 1 0 0 0 0 0 0 0 0 1.948200 0.001000 4.822900 2XA 0 -0.93080 -0.93080 H2O O1 13
42 13 1 0 0 0 0 0 0 0 0 0 0 1.704000 -0.199200 3.923600 2XA 0 0.49250 0.49250 H2O H2 14
42 13 1 0 0 0 0 0 0 0 0 0 0 2.659000 0.622400 4.750400 2XA 0 0.42290 0.42290 H2O H3 15
12 HB06A FORMAMIDE DIMER, CYCLIC
41 2 1 0 0 0 0 0 0 0 0 0 0 0.093900 0.115700 -0.073800 1XA 0 0.14960 0.14960 FORM H1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 -0.025700 -0.002700 1.002700 1XA 0 0.51500 0.51500 FORM C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 0.925600 -0.225800 1.707700 1XA 0 -0.60970 -0.60970 FORM O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.285900 0.123200 1.417400 1XA 0 -0.91670 -0.91670 FORM N4 4
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.014600 0.307800 0.768300 1XA 0 0.38460 0.38460 FORM H5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.513500 0.032800 2.392400 1XA 0 0.47720 0.47720 FORM H6 6
41 8 1 0 0 0 0 0 0 0 0 0 0 -0.846300 -0.532800 6.152900 1XA 0 0.14960 0.14960 FORM H11 7
2 7 1 9 2 10 1 0 0 0 0 0 0 -0.726700 -0.415000 5.076400 1XA 0 0.51500 0.51500 FORM C22 8
15 8 2 0 0 0 0 0 0 0 0 0 0 -1.678000 -0.192200 4.371300 1XA 0 -0.60970 -0.60970 FORM O33 9
25 8 1 11 1 12 1 0 0 0 0 0 0 0.533500 -0.541200 4.661700 1XA 0 -0.91670 -0.91670 FORM N44 10
43 10 1 0 0 0 0 0 0 0 0 0 0 1.262300 -0.725200 5.311000 1XA 0 0.38460 0.38460 FORM H55 11
43 10 1 0 0 0 0 0 0 0 0 0 0 0.761200 -0.451100 3.686700 1XA 0 0.47720 0.47720 FORM H66 12
12 HB06B FORMAMIDE DIMER, 1-HB
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.023700 0.037300 0.013400 1XA 0 0.16300 0.16300 FORM H1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 -0.029700 0.032700 1.102100 1XA 0 0.51710 0.51710 FORM C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 0.990000 0.042400 1.735200 1XA 0 -0.58850 -0.58850 FORM O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.263200 0.014500 1.626900 1XA 0 -0.89030 -0.89030 FORM N4 4
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.071100 0.016600 1.049000 1XA 0 0.39540 0.39540 FORM H5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.379900 0.015600 2.617700 1XA 0 0.42160 0.42160 FORM H6 6
41 8 1 0 0 0 0 0 0 0 0 0 0 0.442600 2.119800 4.647200 1XA 0 0.14640 0.14640 FORM H11 7
2 7 1 9 2 10 1 0 0 0 0 0 0 0.187800 1.289200 5.306500 1XA 0 0.48930 0.48930 FORM C22 8
15 8 2 0 0 0 0 0 0 0 0 0 0 -0.145100 1.456600 6.440600 1XA 0 -0.55570 -0.55570 FORM O33 9
25 8 1 11 1 12 1 0 0 0 0 0 0 0.257700 0.089500 4.684000 1XA 0 -0.92910 -0.92910 FORM N44 10
43 10 1 0 0 0 0 0 0 0 0 0 0 0.747700 0.008900 3.815200 1XA 0 0.44610 0.44610 FORM H55 11
43 10 1 0 0 0 0 0 0 0 0 0 0 0.207300 -0.720000 5.264500 1XA 0 0.38470 0.38470 FORM H66 12
8 HB07A H2NH...HNH2, BIFURCATED DIMER
26 2 1 3 1 4 1 0 0 0 0 0 0 -0.067500 -0.055800 1.084400 1XA 0 -1.02540 -1.02540 NH31 N1 1
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.551900 0.748400 1.436400 1XA 0 0.33090 0.33090 NH31 H2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.019700 0.042400 0.087700 1XA 0 0.33090 0.33090 NH31 H3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 0.871700 -0.017900 1.435200 1XA 0 0.36360 0.36360 NH31 H4 4
26 6 1 7 1 8 1 0 0 0 0 0 0 1.972300 -1.902400 2.854000 2XA 0 -1.02530 -1.02530 NH32 N1 5
43 5 1 0 0 0 0 0 0 0 0 0 0 1.927400 -2.000100 3.851000 2XA 0 0.33090 0.33090 NH32 H2 6
43 5 1 0 0 0 0 0 0 0 0 0 0 2.458200 -2.705500 2.501300 2XA 0 0.33090 0.33090 NH32 H3 7
43 5 1 0 0 0 0 0 0 0 0 0 0 1.032400 -1.943100 2.505600 2XA 0 0.36350 0.36350 NH32 H4 8
8 HB07B H2NH...NH3 DIMER, NH...N = 179 deg
26 2 1 3 1 4 1 0 0 0 0 0 0 0.000000 0.000000 1.002700 1XA 0 -1.00900 -1.00900 NH3 N1 1
43 1 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.33990 0.33990 NH3 H2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 0.957900 0.000000 1.299500 1XA 0 0.34430 0.34430 NH3 H3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.402900 0.868600 1.300400 1XA 0 0.33990 0.33990 NH3 H4 4
26 6 1 7 1 8 1 0 0 0 0 0 0 -0.789900 -2.881900 2.682300 1XA 0 -1.03680 -1.03680 NH3 N11 5
43 5 1 0 0 0 0 0 0 0 0 0 0 -0.570000 -2.036100 2.185700 1XA 0 0.38450 0.38450 NH3 H22 6
43 5 1 0 0 0 0 0 0 0 0 0 0 -1.146800 -3.533600 2.008400 1XA 0 0.31860 0.31860 NH3 H33 7
43 5 1 0 0 0 0 0 0 0 0 0 0 -1.547600 -2.668600 3.304100 1XA 0 0.31860 0.31860 NH3 H44 8
7 HB08A HOH...NH3 DIMER
26 2 1 3 1 4 1 0 0 0 0 0 0 0.051500 -0.075700 0.032000 1XA 0 -1.02890 -1.02890 NH3 N1 1
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.005400 0.005600 1.030000 1XA 0 0.34790 0.34790 NH3 H2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 1.023800 -0.063400 -0.213700 1XA 0 0.35160 0.35160 NH3 H3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.305600 -0.979700 -0.214900 1XA 0 0.35170 0.35170 NH3 H4 4
16 6 1 7 1 0 0 0 0 0 0 0 0 -1.282600 1.855300 -1.898900 2XA 0 -0.93360 -0.93360 H2O O1 5
42 5 1 0 0 0 0 0 0 0 0 0 0 -0.878400 1.270700 -1.260600 2XA 0 0.49510 0.49510 H2O H2 6
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.729700 2.514000 -1.387000 2XA 0 0.41620 0.41620 H2O H3 7
10 HB09A HOH...NH2CH3 DIMER
3 2 1 3 1 4 1 5 1 0 0 0 0 -0.047500 -0.020400 0.065400 1XA 0 -0.30180 -0.30180 METH C1 1
26 1 1 6 1 7 1 0 0 0 0 0 0 0.067400 0.137500 1.510400 1XA 0 -0.87480 -0.87480 METH N2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 0.907200 -0.129200 -0.446700 1XA 0 0.14620 0.14620 METH H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.652500 -0.892300 -0.148600 1XA 0 0.18570 0.18570 METH H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.557500 0.841600 -0.347100 1XA 0 0.17270 0.17270 METH H5 5
43 2 1 0 0 0 0 0 0 0 0 0 0 0.540100 -0.648900 1.913400 1XA 0 0.35020 0.35020 METH H6 6
43 2 1 0 0 0 0 0 0 0 0 0 0 0.611200 0.948200 1.736500 1XA 0 0.34580 0.34580 METH H7 7
16 9 1 10 1 0 0 0 0 0 0 0 0 -2.782200 -0.309500 2.375900 2XA 0 -0.93480 -0.93480 H2O O1 8
42 8 1 0 0 0 0 0 0 0 0 0 0 -3.175800 0.507600 2.647000 2XA 0 0.41700 0.41700 H2O H2 9
42 8 1 0 0 0 0 0 0 0 0 0 0 -1.869100 -0.101700 2.184800 2XA 0 0.49370 0.49370 H2O H3 10
16 HB10A H3CCOOH...HOOCCH3 CYCLIC DIMER
3 2 1 5 1 6 1 7 1 0 0 0 0 0.017700 0.017900 0.003300 1XA 0 -0.57070 -0.57070 ETHI C1 1
2 1 1 3 1 4 2 0 0 0 0 0 0 -0.067700 -0.095300 1.498000 1XA 0 0.75220 0.75220 ETHI C2 2
16 2 1 8 1 0 0 0 0 0 0 0 0 1.105500 -0.210700 2.064900 1XA 0 -0.71640 -0.71640 ETHI O3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.102200 -0.081200 2.107400 1XA 0 -0.62540 -0.62540 ETHI O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.618000 0.881200 -0.259400 1XA 0 0.20690 0.20690 ETHI H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.512700 -0.859300 -0.397100 1XA 0 0.20690 0.20690 ETHI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.972600 0.110900 -0.415900 1XA 0 0.20890 0.20890 ETHI H7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 1.017500 -0.281400 3.024100 1XA 0 0.53760 0.53760 ETHI H8 8
3 10 1 13 1 14 1 15 1 0 0 0 0 -0.397800 -0.504900 6.929100 1XA 0 -0.57070 -0.57070 ETHI C11 9
2 9 1 11 1 12 2 0 0 0 0 0 0 -0.312400 -0.391900 5.434400 1XA 0 0.75220 0.75220 ETHI C22 10
16 10 1 16 1 0 0 0 0 0 0 0 0 -1.485600 -0.276500 4.867500 1XA 0 -0.71640 -0.71640 ETHI O33 11
15 10 2 0 0 0 0 0 0 0 0 0 0 0.722000 -0.406200 4.825000 1XA 0 -0.62540 -0.62540 ETHI O44 12
41 9 1 0 0 0 0 0 0 0 0 0 0 -0.890900 0.373300 7.329500 1XA 0 0.20690 0.20690 ETHI H55 13
41 9 1 0 0 0 0 0 0 0 0 0 0 -0.999800 -1.367000 7.192000 1XA 0 0.20690 0.20690 ETHI H66 14
41 9 1 0 0 0 0 0 0 0 0 0 0 0.592400 -0.599800 7.348100 1XA 0 0.20890 0.20890 ETHI H77 15
42 11 1 0 0 0 0 0 0 0 0 0 0 -1.397600 -0.206000 3.908300 1XA 0 0.53760 0.53760 ETHI H88 16
11 HB11A H2CCOOH...OHH DIMER
3 2 1 5 1 6 1 7 1 0 0 0 0 -0.141300 -0.006800 0.053000 1XA 0 -0.56750 -0.56750 ETHI C1 1
2 1 1 3 1 4 2 0 0 0 0 0 0 -0.057700 -0.070000 1.551700 1XA 0 0.74000 0.74000 ETHI C2 2
16 2 1 8 1 0 0 0 0 0 0 0 0 -1.246300 -0.075100 2.120000 1XA 0 -0.72210 -0.72210 ETHI O3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 0.966200 -0.111300 2.168800 1XA 0 -0.60070 -0.60070 ETHI O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.686600 -0.868500 -0.314600 1XA 0 0.20510 0.20510 ETHI H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.690500 0.879300 -0.243800 1XA 0 0.20280 0.20280 ETHI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.852200 0.011500 -0.369000 1XA 0 0.20700 0.20700 ETHI H7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 -1.149300 -0.125300 3.076600 1XA 0 0.51990 0.51990 ETHI H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 -0.267400 -0.231300 4.752300 2XA 0 -0.91320 -0.91320 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 -0.193700 0.527100 5.316200 2XA 0 0.44600 0.44600 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 0.539700 -0.266900 4.245200 2XA 0 0.48270 0.48270 H2O H3 11
12 HB12A IMIDAZOLE...OH2 DIMER
25 2 1 5 1 6 1 0 0 0 0 0 0 0.026400 -0.166400 0.060400 1XA 0 -0.74950 -0.74950 IMIZ N1 1
2 1 1 3 2 7 1 0 0 0 0 0 0 0.049800 0.002100 1.395600 1XA 0 0.25760 0.25760 IMIZ C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.245600 0.177000 1.852200 1XA 0 -0.52230 -0.52230 IMIZ N3 3
2 3 1 5 2 8 1 0 0 0 0 0 0 2.058900 0.120300 0.750800 1XA 0 -0.06160 -0.06160 IMIZ C4 4
2 1 1 4 2 9 1 0 0 0 0 0 0 1.325500 -0.091000 -0.365200 1XA 0 -0.01900 -0.01900 IMIZ C5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.783400 -0.316500 -0.505000 1XA 0 0.47480 0.47480 IMIZ H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.843500 -0.012600 1.986300 1XA 0 0.20040 0.20040 IMIZ H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.119700 0.235400 0.834000 1XA 0 0.18970 0.18970 IMIZ H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 1.596200 -0.192300 -1.394000 1XA 0 0.20890 0.20890 IMIZ H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 -2.471800 -0.616300 -1.591900 2XA 0 -0.88660 -0.88660 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 -3.041200 0.052100 -1.949000 2XA 0 0.45380 0.45380 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 -2.894100 -1.446800 -1.765900 2XA 0 0.45380 0.45380 H2O H3 12
12 HB12B HOH...IMIDAZOLE DIMER
25 2 1 5 1 6 1 0 0 0 0 0 0 0.059300 -0.116900 0.095000 1XA 0 -0.71210 -0.71210 IMIZ N1 1
2 1 1 3 2 7 1 0 0 0 0 0 0 0.304400 0.132800 1.394000 1XA 0 0.28620 0.28620 IMIZ C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.569600 0.234400 1.633900 1XA 0 -0.58410 -0.58410 IMIZ N3 3
2 3 1 5 2 8 1 0 0 0 0 0 0 2.191400 0.042600 0.425900 1XA 0 -0.02980 -0.02980 IMIZ C4 4
2 1 1 4 2 9 1 0 0 0 0 0 0 1.275100 -0.176500 -0.539900 1XA 0 -0.02000 -0.02000 IMIZ C5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.834900 -0.229400 -0.323100 1XA 0 0.40370 0.40370 IMIZ H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.470900 0.234400 2.124800 1XA 0 0.24050 0.24050 IMIZ H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.256500 0.075700 0.334200 1XA 0 0.20580 0.20580 IMIZ H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 1.365500 -0.364000 -1.587600 1XA 0 0.22530 0.22530 IMIZ H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 1.013300 0.804900 4.497400 2XA 0 -0.92530 -0.92530 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 1.476600 0.765400 3.664600 2XA 0 0.48710 0.48710 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 1.291700 0.031900 4.968400 2XA 0 0.42280 0.42280 H2O H3 12
19 HB13A INDOLE...OH2 DIMER
2 2 2 5 1 9 1 0 0 0 0 0 0 -0.019500 -0.000200 -0.008700 1XA 0 0.31490 0.31490 INDW C1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 -0.004100 -0.000200 1.393400 1XA 0 -0.03440 -0.03440 INDW C2 2
2 2 1 4 2 10 1 0 0 0 0 0 0 1.381700 -0.002200 1.786800 1XA 0 -0.28190 -0.28190 INDW C3 3
2 3 2 5 1 11 1 0 0 0 0 0 0 2.105600 -0.003300 0.646700 1XA 0 0.06720 0.06720 INDW C4 4
25 1 1 4 1 12 1 0 0 0 0 0 0 1.277400 -0.002100 -0.442900 1XA 0 -0.86250 -0.86250 INDW N5 5
2 2 1 7 2 13 1 0 0 0 0 0 0 -1.219300 0.001600 2.087000 1XA 0 -0.20190 -0.20190 INDW C6 6
2 6 2 8 1 14 1 0 0 0 0 0 0 -2.396000 0.003400 1.376200 1XA 0 -0.22460 -0.22460 INDW C7 7
2 7 1 9 2 15 1 0 0 0 0 0 0 -2.389200 0.003300 -0.028800 1XA 0 -0.21210 -0.21210 INDW C8 8
2 1 1 8 2 16 1 0 0 0 0 0 0 -1.210400 0.001600 -0.735700 1XA 0 -0.22000 -0.22000 INDW C9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.771100 -0.002800 2.784500 1XA 0 0.19750 0.19750 INDW H10 10
41 4 1 0 0 0 0 0 0 0 0 0 0 3.168400 -0.004900 0.515400 1XA 0 0.20960 0.20960 INDW H11 11
43 5 1 0 0 0 0 0 0 0 0 0 0 1.563800 -0.002700 -1.398300 1XA 0 0.46460 0.46460 INDW H12 12
41 6 1 0 0 0 0 0 0 0 0 0 0 -1.232300 0.001700 3.163100 1XA 0 0.19700 0.19700 INDW H13 13
41 7 1 0 0 0 0 0 0 0 0 0 0 -3.337000 0.004800 1.897100 1XA 0 0.18660 0.18660 INDW H14 14
41 8 1 0 0 0 0 0 0 0 0 0 0 -3.325400 0.004700 -0.559000 1XA 0 0.18730 0.18730 INDW H15 15
41 9 1 0 0 0 0 0 0 0 0 0 0 -1.201800 0.001600 -1.811400 1XA 0 0.19100 0.19100 INDW H16 16
16 18 1 19 1 0 0 0 0 0 0 0 0 1.742900 -0.003300 -3.457800 2XA 0 -0.88230 -0.88230 H2O O1 17
42 17 1 0 0 0 0 0 0 0 0 0 0 1.550500 0.755000 -3.993000 2XA 0 0.45190 0.45190 H2O H2 18
42 17 1 0 0 0 0 0 0 0 0 0 0 1.548400 -0.761300 -3.992500 2XA 0 0.45190 0.45190 H2O H3 19
13 HB14A PYRROLE...OH2 DIMER
43 2 1 0 0 0 0 0 0 0 0 0 0 -0.817600 0.045800 -0.593200 1XA 0 0.46430 0.46430 PYRR H1 1
25 1 1 3 1 5 1 0 0 0 0 0 0 -0.013300 0.072200 -0.003800 1XA 0 -0.73890 -0.73890 PYRR N2 2
2 2 1 4 2 7 1 0 0 0 0 0 0 1.277500 0.062200 -0.431800 1XA 0 0.02090 0.02090 PYRR C3 3
2 3 2 6 1 8 1 0 0 0 0 0 0 2.091800 0.108500 0.656400 1XA 0 -0.26980 -0.26980 PYRR C4 4
2 2 1 6 2 9 1 0 0 0 0 0 0 -0.034700 0.124500 1.355000 1XA 0 0.02060 0.02060 PYRR C5 5
2 4 1 5 2 10 1 0 0 0 0 0 0 1.248400 0.148500 1.804800 1XA 0 -0.26960 -0.26960 PYRR C6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.511300 0.023000 -1.475500 1XA 0 0.19370 0.19370 PYRR H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.163200 0.113500 0.643400 1XA 0 0.18350 0.18350 PYRR H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.960900 0.140300 1.891000 1XA 0 0.19290 0.19290 PYRR H9 9
41 6 1 0 0 0 0 0 0 0 0 0 0 1.557400 0.189700 2.829900 1XA 0 0.18340 0.18340 PYRR H10 10
16 12 1 13 1 0 0 0 0 0 0 0 0 -2.494300 -0.005300 -1.800900 2XA 0 -0.88330 -0.88330 H2O O1 11
42 11 1 0 0 0 0 0 0 0 0 0 0 -2.980600 0.740000 -2.126800 2XA 0 0.45120 0.45120 H2O H2 12
42 11 1 0 0 0 0 0 0 0 0 0 0 -2.971400 -0.775900 -2.078000 2XA 0 0.45120 0.45120 H2O H3 13
11 HB15A METHYL AMMONIUM... OH2 DIMER
3 2 1 3 1 4 1 5 1 0 0 0 0 0.000000 0.010800 0.005300 1XA 0 -0.37290 -0.37290 NC02 C1 1
32 1 1 6 1 7 1 8 1 0 0 0 0 -0.004300 0.008300 1.503500 1XA 0 -0.88980 -0.88980 NC02 N2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.025000 0.013800 -0.328800 1XA 0 0.25730 0.25730 NC02 H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.499900 -0.881900 -0.334600 1XA 0 0.25730 0.25730 NC02 H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.515500 0.890800 -0.344500 1XA 0 0.25590 0.25590 NC02 H5 5
44 2 1 0 0 0 0 0 0 0 0 0 0 0.454900 0.827000 1.875500 1XA 0 0.45520 0.45520 NC02 H6 6
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.945100 0.004800 1.870200 1XA 0 0.45510 0.45510 NC02 H7 7
44 2 1 0 0 0 0 0 0 0 0 0 0 0.480100 -0.818800 1.870400 1XA 0 0.53330 0.53330 NC02 H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 1.356000 -2.313300 2.324100 2XA 0 -0.91900 -0.91900 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 0.971900 -3.160100 2.522400 2XA 0 0.48380 0.48380 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 2.281700 -2.391200 2.526500 2XA 0 0.48380 0.48380 H2O H3 11
10 HB16A OHH...(-)O2CCH3 DIMER, BIDENTATE
41 2 1 0 0 0 0 0 0 0 0 0 0 1.012600 0.063100 -0.378800 1XA 0 0.13200 0.13200 AN02 H1 1
3 1 1 3 1 6 1 7 1 0 0 0 0 0.000400 0.021900 0.008400 1XA 0 -0.54850 -0.54850 AN02 C2 2
2 2 1 4 2 5 1 0 0 0 0 0 0 -0.022800 0.021000 1.550900 1XA 0 0.74930 0.74930 AN02 C3 3
15 3 2 0 0 0 0 0 0 0 0 0 0 1.074000 0.067900 2.119400 1XA 0 -0.75730 -0.75730 AN02 O4 4
18 3 1 0 0 0 0 0 0 0 0 0 0 -1.152100 -0.026900 2.057500 1XA 0 -0.76020 -0.76020 AN02 O5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.493700 -0.872400 -0.363900 1XA 0 0.13010 0.13010 AN02 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.564400 0.873300 -0.363900 1XA 0 0.13010 0.13010 AN02 H7 7
16 9 1 10 1 0 0 0 0 0 0 0 0 -0.123300 0.017400 4.751000 2XA 0 -0.99530 -0.99530 H2O O1 8
42 8 1 0 0 0 0 0 0 0 0 0 0 -0.816400 -0.012100 4.093300 2XA 0 0.46120 0.46120 H2O H2 9
42 8 1 0 0 0 0 0 0 0 0 0 0 0.617200 0.049000 4.148100 2XA 0 0.45850 0.45850 H2O H3 10
14 HB17A HOH...PYRIDINE DIMER
2 2 2 5 1 7 1 0 0 0 0 0 0 0.805800 0.876800 0.047700 1XA 0 0.08320 0.08320 PYRI C1 1
2 1 2 6 1 8 1 0 0 0 0 0 0 -0.553400 1.135800 -0.001100 1XA 0 -0.26090 -0.26090 PYRI C2 2
2 4 1 6 2 9 1 0 0 0 0 0 0 -0.903600 -1.220800 0.010400 1XA 0 -0.26900 -0.26900 PYRI C3 3
2 3 1 5 2 10 1 0 0 0 0 0 0 0.471500 -1.366900 0.058800 1XA 0 0.09240 0.09240 PYRI C4 4
25 1 1 4 2 0 0 0 0 0 0 0 0 1.310400 -0.345400 0.075900 1XA 0 -0.58340 -0.58340 PYRI N5 5
2 2 1 3 2 11 1 0 0 0 0 0 0 -1.425000 0.061500 -0.020300 1XA 0 -0.13570 -0.13570 PYRI C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 1.520500 1.679700 0.066500 1XA 0 0.22750 0.22750 PYRI H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.911100 2.148200 -0.021900 1XA 0 0.21740 0.21740 PYRI H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 -1.540800 -2.085300 -0.001800 1XA 0 0.21580 0.21580 PYRI H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 0.914800 -2.346600 0.085100 1XA 0 0.20800 0.20800 PYRI H10 10
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.488000 0.219100 -0.057500 1XA 0 0.21920 0.21920 PYRI H11 11
16 13 1 14 1 0 0 0 0 0 0 0 0 4.163300 0.616200 0.201900 2XA 0 -0.92280 -0.92280 H2O O1 12
42 12 1 0 0 0 0 0 0 0 0 0 0 3.378900 0.077500 0.257700 2XA 0 0.48590 0.48590 H2O H2 13
42 12 1 0 0 0 0 0 0 0 0 0 0 4.494600 0.479800 -0.674700 2XA 0 0.42230 0.42230 H2O H3 14
12 HB18A HOH...FURAN DIMER
16 2 1 5 1 0 0 0 0 0 0 0 0 -0.009700 -0.003300 -0.010500 1XA 0 -0.56730 -0.56730 FURA O1 1
2 1 1 3 2 6 1 0 0 0 0 0 0 -0.016200 -0.001700 1.338500 1XA 0 0.09920 0.09920 FURA C2 2
2 2 2 4 1 7 1 0 0 0 0 0 0 1.234400 0.002800 1.813300 1XA 0 -0.27040 -0.27040 FURA C3 3
2 3 1 5 2 8 1 0 0 0 0 0 0 2.095200 0.003300 0.656500 1XA 0 -0.27810 -0.27810 FURA C4 4
2 1 1 4 2 9 1 0 0 0 0 0 0 1.279500 -0.001300 -0.403600 1XA 0 0.11780 0.11780 FURA C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.980100 -0.007200 1.797500 1XA 0 0.24680 0.24680 FURA H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.526600 0.004200 2.842700 1XA 0 0.21610 0.21610 FURA H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.165300 0.006000 0.639300 1XA 0 0.21650 0.21650 FURA H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 1.450800 -0.003800 -1.457700 1XA 0 0.21950 0.21950 FURA H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 -3.035300 0.053000 -0.049100 2XA 0 -0.89670 -0.89670 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 -3.231000 0.956300 -0.256700 2XA 0 0.43160 0.43160 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 -2.189000 -0.116500 -0.443500 2XA 0 0.46490 0.46490 H2O H3 12
12 HB19A HOH...THIOPHENE DIMER
49 2 1 3 1 0 0 0 0 0 0 0 0 0.683700 1.494800 0.436900 1XA 0 0.27670 0.27670 THIO S1 1
2 1 1 4 2 6 1 0 0 0 0 0 0 0.034500 0.461600 1.657800 1XA 0 -0.41530 -0.41530 THIO C2 2
2 1 1 5 2 7 1 0 0 0 0 0 0 1.893500 0.329200 0.038600 1XA 0 -0.41120 -0.41120 THIO C3 3
2 2 2 5 1 8 1 0 0 0 0 0 0 0.713700 -0.698100 1.745000 1XA 0 -0.19110 -0.19110 THIO C4 4
2 3 2 4 1 9 1 0 0 0 0 0 0 1.795900 -0.775100 0.800700 1XA 0 -0.17080 -0.17080 THIO C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.806000 0.774800 2.242900 1XA 0 0.24290 0.24290 THIO H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 2.605100 0.530100 -0.736000 1XA 0 0.23930 0.23930 THIO H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 0.476100 -1.475600 2.446100 1XA 0 0.21900 0.21900 THIO H8 8
41 5 1 0 0 0 0 0 0 0 0 0 0 2.452300 -1.619600 0.712900 1XA 0 0.21780 0.21780 THIO H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 -1.591800 -1.240900 -1.170400 2XA 0 -0.89180 -0.89180 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 -1.070300 -1.217100 -0.378900 2XA 0 0.44800 0.44800 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 -1.371000 -0.442800 -1.630400 2XA 0 0.43640 0.43640 H2O H3 12
15 HB20A HOH...PYRIDINE N-OXIDE DIMER
2 2 2 5 1 7 1 0 0 0 0 0 0 -0.006400 -0.013000 0.019800 1XA 0 0.07860 0.07860 PYRI C1 1
2 1 2 6 1 8 1 0 0 0 0 0 0 0.005600 0.000200 1.397900 1XA 0 -0.26860 -0.26860 PYRI C2 2
2 4 1 6 2 9 1 0 0 0 0 0 0 2.378500 0.006800 1.335100 1XA 0 -0.26490 -0.26490 PYRI C3 3
2 3 1 5 2 10 1 0 0 0 0 0 0 2.310400 -0.007900 -0.039000 1XA 0 0.10140 0.10140 PYRI C4 4
31 1 1 4 2 12 1 0 0 0 0 0 0 1.135400 -0.017000 -0.676600 1XA 0 -0.09520 -0.09520 PYRI N5 5
2 2 1 3 2 11 1 0 0 0 0 0 0 1.209900 0.011200 2.077200 1XA 0 -0.14840 -0.14840 PYRI C6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.896100 -0.028300 -0.575600 1XA 0 0.30490 0.30490 PYRI H7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.932100 0.000500 1.920200 1XA 0 0.23900 0.23900 PYRI H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 3.342700 0.013900 1.806500 1XA 0 0.23560 0.23560 PYRI H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.161200 -0.012900 -0.687400 1XA 0 0.26200 0.26200 PYRI H10 10
41 6 1 0 0 0 0 0 0 0 0 0 0 1.238300 0.021400 3.150500 1XA 0 0.23050 0.23050 PYRI H11 11
18 5 1 0 0 0 0 0 0 0 0 0 0 1.120100 -0.026100 -1.967800 1XA 0 -0.65790 -0.65790 PYRI O1 12
16 14 1 15 1 0 0 0 0 0 0 0 0 -1.565600 -0.428000 -2.863700 2XA 0 -0.93500 -0.93500 H2O O1 13
42 13 1 0 0 0 0 0 0 0 0 0 0 -1.749100 0.307900 -3.431000 2XA 0 0.42400 0.42400 H2O H2 14
42 13 1 0 0 0 0 0 0 0 0 0 0 -0.617200 -0.409900 -2.735100 2XA 0 0.49420 0.49420 H2O H3 15
11 HB21A HOH...METHYL FORMATE (=O) DIMER
2 2 1 4 2 5 1 0 0 0 0 0 0 0.004700 -0.000100 -0.003000 1XA 0 0.55720 0.55720 MEFR C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.016700 -0.008200 1.304100 1XA 0 -0.56230 -0.56230 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.284500 0.001400 1.957000 1XA 0 -0.21160 -0.21160 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.956600 0.014900 -0.714900 1XA 0 -0.55410 -0.55410 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.014000 -0.008800 -0.372600 1XA 0 0.18720 0.18720 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.856400 -0.871100 1.680800 1XA 0 0.20300 0.20300 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.837600 0.889300 1.692400 1XA 0 0.20360 0.20360 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.065100 -0.008100 3.012000 1XA 0 0.19210 0.19210 MEFR H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 3.886400 0.063400 -0.093600 2XA 0 -0.92600 -0.92600 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 4.450800 0.098300 -0.853000 2XA 0 0.42860 0.42860 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 2.998100 0.046300 -0.433000 2XA 0 0.48240 0.48240 H2O H3 11
11 HB21B HOH...METHYL FORMATE (-O-) DIM
2 2 1 4 2 5 1 0 0 0 0 0 0 0.014300 -0.007500 -0.021600 1XA 0 0.53330 0.53330 MEFR C1 1
16 1 1 3 1 0 0 0 0 0 0 0 0 0.001700 -0.009100 1.304000 1XA 0 -0.60100 -0.60100 MEFR O2 2
3 2 1 6 1 7 1 8 1 0 0 0 0 1.264400 0.004000 1.955000 1XA 0 -0.19050 -0.19050 MEFR C3 3
15 1 2 0 0 0 0 0 0 0 0 0 0 0.990800 0.014500 -0.688100 1XA 0 -0.52160 -0.52160 MEFR O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.998800 -0.028600 -0.402000 1XA 0 0.21440 0.21440 MEFR H5 5
41 3 1 0 0 0 0 0 0 0 0 0 0 1.837900 -0.868200 1.678400 1XA 0 0.19160 0.19160 MEFR H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.814200 0.894800 1.689500 1XA 0 0.18950 0.18950 MEFR H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.053000 -0.005800 3.012500 1XA 0 0.18480 0.18480 MEFR H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 -3.011300 -0.182000 1.302700 2XA 0 -0.89540 -0.89540 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 -3.457800 0.600000 1.597000 2XA 0 0.43370 0.43370 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 -2.182100 -0.194500 1.763900 2XA 0 0.46130 0.46130 H2O H3 11
7 HB22A HOH...FORMALDEHYDE DIMER
2 2 2 3 1 4 1 0 0 0 0 0 0 0.001300 -0.000900 -0.007000 1XA 0 0.13140 0.13140 FORM C1 1
15 1 2 0 0 0 0 0 0 0 0 0 0 -0.004000 0.000800 1.181900 1XA 0 -0.44980 -0.44980 FORM O2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 0.927900 -0.010400 -0.576600 1XA 0 0.17760 0.17760 FORM H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.925900 0.006800 -0.580200 1XA 0 0.15410 0.15410 FORM H4 4
16 6 1 7 1 0 0 0 0 0 0 0 0 2.949300 0.010100 1.259100 2XA 0 -0.91290 -0.91290 H2O O1 5
42 5 1 0 0 0 0 0 0 0 0 0 0 3.342600 -0.716000 1.722600 2XA 0 0.42990 0.42990 H2O H2 6
42 5 1 0 0 0 0 0 0 0 0 0 0 2.061500 0.074900 1.593100 2XA 0 0.46970 0.46970 H2O H3 7
13 HB23A HOH...ACETONE DIMER
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000500 0.013000 -0.000600 1XA 0 -0.57850 -0.57850 ACET C1 1
2 1 1 3 1 4 2 0 0 0 0 0 0 0.005300 0.002900 1.510900 1XA 0 0.54000 0.54000 ACET C2 2
3 2 1 8 1 9 1 10 1 0 0 0 0 1.354600 -0.005300 2.191600 1XA 0 -0.59910 -0.59910 ACET C3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.018200 -0.000600 2.131200 1XA 0 -0.54730 -0.54730 ACET O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.583600 -0.817300 -0.387300 1XA 0 0.18750 0.18750 ACET H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.014600 -0.051200 -0.366300 1XA 0 0.21070 0.21070 ACET H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.460300 0.926800 -0.365900 1XA 0 0.18910 0.18910 ACET H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.972100 0.805400 1.816800 1XA 0 0.18210 0.18210 ACET H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.236600 0.084700 3.261700 1XA 0 0.24000 0.24000 ACET H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.871100 -0.933400 1.962700 1XA 0 0.19040 0.19040 ACET H10 10
16 12 1 13 1 0 0 0 0 0 0 0 0 -0.690500 -0.040400 5.091900 2XA 0 -0.91990 -0.91990 H2O O1 11
42 11 1 0 0 0 0 0 0 0 0 0 0 -1.138600 0.723000 5.428300 2XA 0 0.42560 0.42560 H2O H2 12
42 11 1 0 0 0 0 0 0 0 0 0 0 -0.963200 -0.111500 4.182500 2XA 0 0.47920 0.47920 H2O H3 13
8 HB24A HOH...FCH3 DIMER
3 2 1 3 1 4 1 5 1 0 0 0 0 0.010600 0.035400 -0.032400 1XA 0 -0.08650 -0.08650 CH3F C1 1
56 1 1 0 0 0 0 0 0 0 0 0 0 0.027900 0.020000 1.344000 1XA 0 -0.40910 -0.40910 CH3F F2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.485500 -0.859400 -0.379500 1XA 0 0.16480 0.16480 CH3F H3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 1.031100 0.058900 -0.386900 1XA 0 0.16280 0.16280 CH3F H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.524700 0.914200 -0.357700 1XA 0 0.18510 0.18510 CH3F H5 5
16 7 1 8 1 0 0 0 0 0 0 0 0 -1.759900 2.312300 1.776200 2XA 0 -0.90570 -0.90570 H2O O1 6
42 6 1 0 0 0 0 0 0 0 0 0 0 -1.249400 1.525800 1.921800 2XA 0 0.45840 0.45840 H2O H2 7
42 6 1 0 0 0 0 0 0 0 0 0 0 -1.348100 2.982700 2.303300 2XA 0 0.43020 0.43020 H2O H3 8
10 HB25A FORMAMIDINE...WATER CYCLIC DIMER
25 2 1 5 1 6 1 0 0 0 0 0 0 -0.001900 0.036200 0.002100 1XA 0 -0.89150 -0.89150 IM01 N1 1
2 1 1 3 2 7 1 0 0 0 0 0 0 0.002700 0.011200 1.358200 1XA 0 0.34840 0.34840 IM01 C2 2
25 2 2 4 1 0 0 0 0 0 0 0 0 1.061700 -0.016700 2.045100 1XA 0 -0.75890 -0.75890 IM01 N3 3
43 3 1 0 0 0 0 0 0 0 0 0 0 0.862600 -0.079400 3.024100 1XA 0 0.33590 0.33590 IM01 H4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.870800 0.235200 -0.445700 1XA 0 0.43040 0.43040 IM01 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.820000 0.361900 -0.458400 1XA 0 0.37320 0.37320 IM01 H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.989100 -0.016500 1.792700 1XA 0 0.16980 0.16980 IM01 H7 7
16 9 1 10 1 0 0 0 0 0 0 0 0 3.025900 0.473700 -0.076200 2XA 0 -0.92800 -0.92800 H2O O1 8
42 8 1 0 0 0 0 0 0 0 0 0 0 3.528800 -0.316400 -0.218900 2XA 0 0.42840 0.42840 H2O H2 9
42 8 1 0 0 0 0 0 0 0 0 0 0 2.646400 0.375700 0.797700 2XA 0 0.49250 0.49250 H2O H3 10
8 HB26A HOH...FORMALDEHYDEIMIME DIMER
25 2 2 3 1 0 0 0 0 0 0 0 0 -0.014000 0.022400 -0.007900 1XA 0 -0.61880 -0.61880 IM03 N1 1
2 1 2 4 1 5 1 0 0 0 0 0 0 -0.010400 0.035200 1.243900 1XA 0 -0.08410 -0.08410 IM03 C2 2
43 1 1 0 0 0 0 0 0 0 0 0 0 0.914800 0.017500 -0.392900 1XA 0 0.34820 0.34820 IM03 H3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 0.886600 0.037900 1.850400 1XA 0 0.16530 0.16530 IM03 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.952600 0.045400 1.767900 1XA 0 0.20370 0.20370 IM03 H5 5
16 7 1 8 1 0 0 0 0 0 0 0 0 -2.999000 0.167100 -0.225600 2XA 0 -0.92310 -0.92310 H2O O1 6
42 6 1 0 0 0 0 0 0 0 0 0 0 -3.300900 -0.669500 -0.550500 2XA 0 0.42270 0.42270 H2O H2 7
42 6 1 0 0 0 0 0 0 0 0 0 0 -2.071700 0.199900 -0.444000 2XA 0 0.48610 0.48610 H2O H3 8
12 HB27A GUANIDINE...OHH DIMER
25 2 1 5 1 6 1 0 0 0 0 0 0 0.003800 0.003900 -0.002400 1XA 0 -0.91320 -0.91320 IM05 N1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.003400 0.006200 1.377200 1XA 0 0.69800 0.69800 IM05 C2 2
25 2 2 7 1 0 0 0 0 0 0 0 0 0.992100 0.005800 2.157600 1XA 0 -0.73730 -0.73730 IM05 N3 3
25 2 1 8 1 9 1 0 0 0 0 0 0 -1.290700 -0.002000 1.903500 1XA 0 -0.90630 -0.90630 IM05 N4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.892000 0.170000 -0.422500 1XA 0 0.36530 0.36530 IM05 H5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.731900 0.534300 -0.425800 1XA 0 0.41780 0.41780 IM05 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.861100 0.099100 1.665700 1XA 0 0.31050 0.31050 IM05 H7 7
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.261000 -0.165100 2.889200 1XA 0 0.38810 0.38810 IM05 H8 8
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.889300 -0.661800 1.447200 1XA 0 0.37630 0.37630 IM05 H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 -2.432700 1.967900 -0.059200 2XA 0 -0.91250 -0.91250 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 -2.281500 1.645700 0.824800 2XA 0 0.47620 0.47620 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 -2.340200 2.909800 -0.016000 2XA 0 0.43700 0.43700 H2O H3 12
13 HB28A GUANIDINIUM CATION...OHH DIMER
2 2 2 3 1 4 1 0 0 0 0 0 0 0.002000 0.001300 0.006500 1XA 0 1.00590 1.00590 NC06 C1 1
31 1 2 5 1 6 1 0 0 0 0 0 0 -0.001500 -0.000600 1.331900 1XA 0 -0.91030 -0.91030 NC06 N2 2
25 1 1 7 1 8 1 0 0 0 0 0 0 1.142900 0.002100 -0.657300 1XA 0 -0.93310 -0.93310 NC06 N3 3
25 1 1 9 1 10 1 0 0 0 0 0 0 -1.135400 0.002400 -0.663200 1XA 0 -0.93310 -0.93310 NC06 N4 4
44 2 1 0 0 0 0 0 0 0 0 0 0 0.845900 -0.001200 1.854900 1XA 0 0.44030 0.44030 NC06 H5 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.851600 -0.001300 1.850500 1XA 0 0.44030 0.44030 NC06 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 2.019900 0.001000 -0.186700 1XA 0 0.43360 0.43360 NC06 H7 7
43 3 1 0 0 0 0 0 0 0 0 0 0 1.134300 0.003700 -1.658900 1XA 0 0.48700 0.48700 NC06 H8 8
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.014900 0.001600 -0.197300 1XA 0 0.43360 0.43360 NC06 H9 9
43 4 1 0 0 0 0 0 0 0 0 0 0 -1.121600 0.003700 -1.664800 1XA 0 0.48700 0.48700 NC06 H10 10
16 12 1 13 1 0 0 0 0 0 0 0 0 0.011600 0.008700 -3.404900 2XA 0 -0.91070 -0.91070 H2O O1 11
42 11 1 0 0 0 0 0 0 0 0 0 0 0.013400 0.769300 -3.975900 2XA 0 0.47970 0.47970 H2O H2 12
42 11 1 0 0 0 0 0 0 0 0 0 0 0.013100 -0.747700 -3.981400 2XA 0 0.47980 0.47980 H2O H3 13
17 HB29A ANILINE...OHH DIMER
2 2 1 6 2 7 1 0 0 0 0 0 0 -0.021200 0.010700 -0.087600 1XA 0 0.30520 0.30520 ANIL C1 1
2 1 1 3 2 8 1 0 0 0 0 0 0 -0.086100 0.024100 1.305800 1XA 0 -0.26260 -0.26260 ANIL C2 2
2 2 2 4 1 9 1 0 0 0 0 0 0 1.071200 -0.002500 2.062400 1XA 0 -0.17780 -0.17780 ANIL C3 3
2 3 1 5 2 10 1 0 0 0 0 0 0 2.317800 -0.044800 1.458100 1XA 0 -0.23670 -0.23670 ANIL C4 4
2 4 2 6 1 11 1 0 0 0 0 0 0 2.384300 -0.058200 0.074100 1XA 0 -0.17810 -0.17810 ANIL C5 5
2 1 2 5 1 12 1 0 0 0 0 0 0 1.233900 -0.030700 -0.693500 1XA 0 -0.25890 -0.25890 ANIL C6 6
25 1 1 13 1 14 1 0 0 0 0 0 0 -1.181800 0.087300 -0.850200 1XA 0 -0.93280 -0.93280 ANIL N7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.048400 0.058300 1.785200 1XA 0 0.18800 0.18800 ANIL H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 0.996200 0.009100 3.136100 1XA 0 0.19030 0.19030 ANIL H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.214400 -0.066100 2.050600 1XA 0 0.18890 0.18890 ANIL H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.341400 -0.090400 -0.417000 1XA 0 0.19370 0.19370 ANIL H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.303600 -0.034600 -1.768000 1XA 0 0.18750 0.18750 ANIL H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 -2.007000 -0.245100 -0.394900 1XA 0 0.42060 0.42060 ANIL H13 13
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.096300 -0.285300 -1.770800 1XA 0 0.35230 0.35230 ANIL H14 14
16 16 1 17 1 0 0 0 0 0 0 0 0 -3.688500 -0.969200 0.822900 2XA 0 -0.87430 -0.87430 H2O O1 15
42 15 1 0 0 0 0 0 0 0 0 0 0 -4.273700 -0.340100 1.222900 2XA 0 0.44730 0.44730 H2O H2 16
42 15 1 0 0 0 0 0 0 0 0 0 0 -3.582500 -1.667500 1.454900 2XA 0 0.44720 0.44720 H2O H3 17
17 HB29B HOH...ANILINE DIMER
2 2 1 6 2 7 1 0 0 0 0 0 0 0.093800 0.278500 0.048400 1XA 0 0.27900 0.27900 ANIL C1 1
2 1 1 3 2 8 1 0 0 0 0 0 0 0.071000 0.138300 1.431700 1XA 0 -0.24950 -0.24950 ANIL C2 2
2 2 2 4 1 9 1 0 0 0 0 0 0 1.236000 -0.145800 2.122600 1XA 0 -0.18230 -0.18230 ANIL C3 3
2 3 1 5 2 10 1 0 0 0 0 0 0 2.439300 -0.292900 1.451900 1XA 0 -0.22610 -0.22610 ANIL C4 4
2 4 2 6 1 11 1 0 0 0 0 0 0 2.460900 -0.149700 0.074100 1XA 0 -0.18220 -0.18220 ANIL C5 5
2 1 2 5 1 12 1 0 0 0 0 0 0 1.301300 0.134300 -0.626100 1XA 0 -0.24960 -0.24960 ANIL C6 6
25 1 1 13 1 14 1 0 0 0 0 0 0 -1.078200 0.620200 -0.652800 1XA 0 -0.91950 -0.91950 ANIL N7 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.856800 0.256500 1.964800 1XA 0 0.20020 0.20020 ANIL H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.199800 -0.252800 3.192300 1XA 0 0.20410 0.20410 ANIL H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 3.341600 -0.514400 1.991800 1XA 0 0.20020 0.20020 ANIL H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 3.385800 -0.259800 -0.463800 1XA 0 0.20410 0.20410 ANIL H11 11
41 6 1 0 0 0 0 0 0 0 0 0 0 1.331900 0.249100 -1.696000 1XA 0 0.20000 0.20000 ANIL H12 12
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.912800 0.305000 -0.202200 1XA 0 0.37010 0.37010 ANIL H13 13
43 7 1 0 0 0 0 0 0 0 0 0 0 -1.075400 0.306100 -1.601600 1XA 0 0.37000 0.37000 ANIL H14 14
16 16 1 17 1 0 0 0 0 0 0 0 0 -1.710800 3.638300 -1.000400 2XA 0 -0.92600 -0.92600 H2O O1 15
42 15 1 0 0 0 0 0 0 0 0 0 0 -1.014000 4.129800 -0.588500 2XA 0 0.42270 0.42270 H2O H2 16
42 15 1 0 0 0 0 0 0 0 0 0 0 -1.479200 2.722300 -0.876000 2XA 0 0.48480 0.48480 H2O H3 17
12 HB30A HOH...O(CH3)2 DIMER
41 2 1 0 0 0 0 0 0 0 0 0 0 0.008000 0.015200 0.006300 1XA 0 0.15150 0.15150 DIME H1 1
3 1 1 3 1 4 1 5 1 0 0 0 0 -0.008000 -0.009800 1.093300 1XA 0 -0.16390 -0.16390 DIME C2 2
41 2 1 0 0 0 0 0 0 0 0 0 0 1.008300 -0.002500 1.461300 1XA 0 0.18120 0.18120 DIME H3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.494900 -0.927300 1.414800 1XA 0 0.14880 0.14880 DIME H4 4
16 2 1 6 1 0 0 0 0 0 0 0 0 -0.655000 1.111400 1.615300 1XA 0 -0.62050 -0.62050 DIME O5 5
3 5 1 7 1 8 1 9 1 0 0 0 0 -1.989700 1.237900 1.219700 1XA 0 -0.17270 -0.17270 DIME C6 6
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.074600 1.296000 0.137400 1XA 0 0.15140 0.15140 DIME H7 7
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.582500 0.397900 1.573700 1XA 0 0.14930 0.14930 DIME H8 8
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.369100 2.152200 1.652000 1XA 0 0.19270 0.19270 DIME H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 0.065900 3.917000 2.151400 2XA 0 -0.92190 -0.92190 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 0.183700 3.945600 3.090400 2XA 0 0.42350 0.42350 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 0.010100 2.992200 1.934800 2XA 0 0.48050 0.48050 H2O H3 12
6 HB31A SHH...OHH DIMER
49 2 1 3 1 0 0 0 0 0 0 0 0 -0.020800 -0.159100 -0.005300 1XA 0 -0.28050 -0.28050 RS01 S1 1
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.147700 -0.360000 1.299800 1XA 0 0.10510 0.10510 RS01 H2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.304400 -0.094800 0.019600 1XA 0 0.15960 0.15960 RS01 H3 3
16 5 1 6 1 0 0 0 0 0 0 0 0 3.590400 0.042400 -0.125100 2XA 0 -0.87150 -0.87150 H2O O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 3.993600 0.864000 -0.371500 2XA 0 0.44360 0.44360 H2O H2 5
42 4 1 0 0 0 0 0 0 0 0 0 0 4.068600 -0.630300 -0.591000 2XA 0 0.44360 0.44360 H2O H3 6
12 HB32A HOH...S(CH3)2 DIMER
49 2 1 3 1 0 0 0 0 0 0 0 0 0.030400 -0.091000 0.019600 1XA 0 0.07550 0.07550 SR03 S1 1
3 1 1 4 1 5 1 6 1 0 0 0 0 0.028800 -0.163300 1.827100 1XA 0 -0.64260 -0.64260 SR03 C2 2
3 1 1 7 1 8 1 9 1 0 0 0 0 1.806900 -0.047000 -0.312600 1XA 0 -0.63360 -0.63360 SR03 C3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -1.006100 -0.193100 2.138300 1XA 0 0.23030 0.23030 SR03 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 0.503300 0.713200 2.250300 1XA 0 0.18680 0.18680 SR03 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 0.533000 -1.054400 2.179600 1XA 0 0.18680 0.18680 SR03 H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 1.937600 -0.002000 -1.385900 1XA 0 0.19820 0.19820 SR03 H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.294900 -0.938600 0.060800 1XA 0 0.19030 0.19030 SR03 H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.264300 0.828400 0.131200 1XA 0 0.19030 0.19030 SR03 H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 -3.307600 -0.164500 0.604800 2XA 0 -0.87600 -0.87600 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 -2.996600 -0.891400 0.081400 2XA 0 0.44700 0.44700 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 -3.015000 0.609700 0.142200 2XA 0 0.44710 0.44710 H2O H3 12
13 HB33A OHH...CH3SSCH3 CYCLIC DIMER
49 2 1 3 1 0 0 0 0 0 0 0 0 0.055200 -0.112600 0.073400 1XA 0 -0.00970 -0.00970 MESS S1 1
49 1 1 4 1 0 0 0 0 0 0 0 0 0.069500 -0.055600 2.126000 1XA 0 0.03430 0.03430 MESS S2 2
3 1 1 8 1 9 1 10 1 0 0 0 0 1.815000 -0.191900 -0.364100 1XA 0 -0.63370 -0.63370 MESS C3 3
3 2 1 5 1 6 1 7 1 0 0 0 0 0.319600 1.705200 2.501000 1XA 0 -0.65710 -0.65710 MESS C4 4
41 4 1 0 0 0 0 0 0 0 0 0 0 0.239600 1.795000 3.577700 1XA 0 0.20250 0.20250 MESS H5 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -0.440100 2.309700 2.028800 1XA 0 0.24410 0.24410 MESS H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 1.303300 2.033700 2.195100 1XA 0 0.19280 0.19280 MESS H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.859900 -0.283700 -1.442500 1XA 0 0.20440 0.20440 MESS H8 8
41 3 1 0 0 0 0 0 0 0 0 0 0 2.277200 -1.056900 0.089200 1XA 0 0.21380 0.21380 MESS H9 9
41 3 1 0 0 0 0 0 0 0 0 0 0 2.335700 0.706500 -0.064200 1XA 0 0.20000 0.20000 MESS H10 10
16 12 1 13 1 0 0 0 0 0 0 0 0 -1.968000 2.951000 0.015400 2XA 0 -0.88750 -0.88750 H2O O1 11
42 11 1 0 0 0 0 0 0 0 0 0 0 -1.413500 2.278100 -0.359400 2XA 0 0.46060 0.46060 H2O H2 12
42 11 1 0 0 0 0 0 0 0 0 0 0 -2.817700 2.544700 0.120200 2XA 0 0.43540 0.43540 H2O H3 13
16 HB34A HOH...SHC6H5 DIMER
2 2 1 3 2 4 1 0 0 0 0 0 0 0.003400 -0.001500 -0.008600 1XA 0 -0.22210 -0.22210 SR07 C1 1
2 1 1 5 2 6 1 0 0 0 0 0 0 0.000500 -0.012000 1.380900 1XA 0 -0.17640 -0.17640 SR07 C2 2
2 1 2 7 1 8 1 0 0 0 0 0 0 1.212200 0.008600 -0.693400 1XA 0 -0.17540 -0.17540 SR07 C3 3
49 1 1 9 1 0 0 0 0 0 0 0 0 -1.542800 -0.066300 -0.913500 1XA 0 -0.02350 -0.02350 SR07 S1 4
2 2 2 10 1 11 1 0 0 0 0 0 0 1.197600 0.007400 2.079400 1XA 0 -0.20090 -0.20090 SR07 C5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.933500 -0.035900 1.910500 1XA 0 0.22900 0.22900 SR07 H6 6
2 3 1 10 2 12 1 0 0 0 0 0 0 2.408500 0.027400 0.006800 1XA 0 -0.20220 -0.20220 SR07 C7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 1.215000 0.001200 -1.767300 1XA 0 0.22950 0.22950 SR07 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 -1.761700 1.240300 -1.004300 1XA 0 0.11230 0.11230 SR07 H9 9
2 5 1 7 2 13 1 0 0 0 0 0 0 2.402600 0.029900 1.393500 1XA 0 -0.21160 -0.21160 SR07 C10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 1.188000 0.002100 3.154300 1XA 0 0.21700 0.21700 SR07 H11 11
41 7 1 0 0 0 0 0 0 0 0 0 0 3.340200 0.038100 -0.529400 1XA 0 0.21700 0.21700 SR07 H12 12
41 10 1 0 0 0 0 0 0 0 0 0 0 3.330800 0.045500 1.936000 1XA 0 0.21720 0.21720 SR07 H13 13
16 15 1 16 1 0 0 0 0 0 0 0 0 1.448900 -3.620000 0.816800 2XA 0 -0.88620 -0.88620 H2O O1 14
42 14 1 0 0 0 0 0 0 0 0 0 0 0.611300 -3.515000 0.386900 2XA 0 0.43270 0.43270 H2O H2 15
42 14 1 0 0 0 0 0 0 0 0 0 0 1.756800 -2.736900 0.971300 2XA 0 0.44360 0.44360 H2O H3 16
24 HB35A T-NMA dimer, parallel
3 2 1 7 1 8 1 9 1 0 0 0 0 0.054400 -0.053000 0.044500 1XA 0 -0.58710 -0.58710 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 0.033100 -0.096400 1.558900 1XA 0 0.73490 0.73490 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 1.053200 -0.133100 2.198800 1XA 0 -0.62600 -0.62600 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.184700 -0.095200 2.129900 1XA 0 -0.83570 -0.83570 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.331100 -0.080800 3.566400 1XA 0 -0.26530 -0.26530 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.001100 -0.024600 1.561100 1XA 0 0.46420 0.46420 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.933600 -0.049800 -0.397700 1XA 0 0.18440 0.18440 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.587900 0.837900 -0.266100 1XA 0 0.19580 0.19580 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.612000 -0.908900 -0.317800 1XA 0 0.19080 0.19080 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.898200 0.813100 4.000700 1XA 0 0.17810 0.17810 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.386700 -0.109200 3.804100 1XA 0 0.15730 0.15730 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -0.845400 -0.938800 4.014500 1XA 0 0.17970 0.17970 TNMA H12 12
3 14 1 19 1 20 1 21 1 0 0 0 0 -4.142900 -2.472200 0.804700 1XA 0 -0.58570 -0.58570 TNMA C11 13
2 13 1 15 2 16 1 0 0 0 0 0 0 -4.351400 -1.155800 0.090400 1XA 0 0.75560 0.75560 TNMA C22 14
15 14 2 0 0 0 0 0 0 0 0 0 0 -3.702200 -0.175000 0.367400 1XA 0 -0.63860 -0.63860 TNMA O33 15
25 14 1 17 1 18 1 0 0 0 0 0 0 -5.309800 -1.127600 -0.849300 1XA 0 -0.78120 -0.78120 TNMA N44 16
3 16 1 22 1 23 1 24 1 0 0 0 0 -5.636500 0.087100 -1.568400 1XA 0 -0.27200 -0.27200 TNMA C55 17
43 16 1 0 0 0 0 0 0 0 0 0 0 -5.834600 -1.950100 -1.031900 1XA 0 0.39050 0.39050 TNMA H66 18
41 13 1 0 0 0 0 0 0 0 0 0 0 -4.581100 -3.314900 0.284000 1XA 0 0.17300 0.17300 TNMA H77 19
41 13 1 0 0 0 0 0 0 0 0 0 0 -3.081500 -2.638300 0.930500 1XA 0 0.21870 0.21870 TNMA H88 20
41 13 1 0 0 0 0 0 0 0 0 0 0 -4.587600 -2.404200 1.791900 1XA 0 0.20860 0.20860 TNMA H99 21
41 17 1 0 0 0 0 0 0 0 0 0 0 -4.762900 0.477300 -2.072900 1XA 0 0.19700 0.19700 TNMA H101 22
41 17 1 0 0 0 0 0 0 0 0 0 0 -6.395600 -0.142300 -2.303600 1XA 0 0.17150 0.17150 TNMA H111 23
41 17 1 0 0 0 0 0 0 0 0 0 0 -6.012800 0.848600 -0.897000 1XA 0 0.19160 0.19160 TNMA H121 24
24 HB35B T-NMA ANTIPARALEL STACKED DIMER
3 2 1 7 1 8 1 9 1 0 0 0 0 -0.201269 -2.045470 -1.392330 1XA 0 -0.60250 -0.60250 TNMA C1 1
2 1 1 3 2 4 1 0 0 0 0 0 0 -0.331168 -1.922950 0.109390 1XA 0 0.76350 0.76350 TNMA C2 2
15 2 2 0 0 0 0 0 0 0 0 0 0 0.626806 -1.799550 0.827829 1XA 0 -0.63300 -0.63300 TNMA O3 3
25 2 1 5 1 6 1 0 0 0 0 0 0 -1.599550 -1.973960 0.581917 1XA 0 -0.76400 -0.76400 TNMA N4 4
3 4 1 10 1 11 1 12 1 0 0 0 0 -1.898290 -1.636800 1.956200 1XA 0 -0.28350 -0.28350 TNMA C5 5
43 4 1 0 0 0 0 0 0 0 0 0 0 -2.328670 -1.837350 -0.080906 1XA 0 0.38030 0.38030 TNMA H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.379945 -1.070410 -1.832050 1XA 0 0.22200 0.22200 TNMA H7 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.802537 -2.364620 -1.634410 1XA 0 0.20010 0.20010 TNMA H8 8
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.916455 -2.748550 -1.804710 1XA 0 0.17250 0.17250 TNMA H9 9
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.850010 -0.566720 2.130120 1XA 0 0.17730 0.17730 TNMA H10 10
41 5 1 0 0 0 0 0 0 0 0 0 0 -2.893800 -1.988630 2.195830 1XA 0 0.16450 0.16450 TNMA H11 11
41 5 1 0 0 0 0 0 0 0 0 0 0 -1.188990 -2.127640 2.604960 1XA 0 0.20160 0.20160 TNMA H12 12
3 14 1 19 1 20 1 21 1 0 0 0 0 0.727455 1.602730 1.557900 2XA 0 -0.59950 -0.59950 NMA2 C1 13
2 13 1 15 2 16 1 0 0 0 0 0 0 0.451925 1.642780 0.072547 2XA 0 0.76020 0.76020 NMA2 C2 14
15 14 2 0 0 0 0 0 0 0 0 0 0 -0.596855 1.269430 -0.390551 2XA 0 -0.63820 -0.63820 NMA2 O3 15
25 14 1 17 1 18 1 0 0 0 0 0 0 1.452530 2.118020 -0.700098 2XA 0 -0.78100 -0.78100 NMA2 N4 16
3 16 1 22 1 23 1 24 1 0 0 0 0 1.377780 2.103840 -2.143610 2XA 0 -0.27570 -0.27570 NMA2 C5 17
43 16 1 0 0 0 0 0 0 0 0 0 0 2.335230 2.287560 -0.277650 2XA 0 0.38390 0.38390 NMA2 H6 18
41 13 1 0 0 0 0 0 0 0 0 0 0 1.563920 2.226460 1.851160 2XA 0 0.16050 0.16050 NMA2 H7 19
41 13 1 0 0 0 0 0 0 0 0 0 0 -0.161084 1.926410 2.083880 2XA 0 0.19730 0.19730 NMA2 H8 20
41 13 1 0 0 0 0 0 0 0 0 0 0 0.932491 0.575022 1.833340 2XA 0 0.24940 0.24940 NMA2 H9 21
41 17 1 0 0 0 0 0 0 0 0 0 0 0.400693 2.439730 -2.457110 2XA 0 0.20430 0.20430 NMA2 H10 22
41 17 1 0 0 0 0 0 0 0 0 0 0 2.125630 2.778210 -2.540370 2XA 0 0.16770 0.16770 NMA2 H11 23
41 17 1 0 0 0 0 0 0 0 0 0 0 1.549130 1.112470 -2.551280 2XA 0 0.17230 0.17230 NMA2 H12 24
12 HB36A HOH...N-MEFORMAMIDE DIMER
15 2 2 0 0 0 0 0 0 0 0 0 0 0.007500 -0.062100 0.006000 1XA 0 -0.59960 -0.59960 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.006900 -0.012700 1.206300 1XA 0 0.51990 0.51990 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.087800 0.075000 1.990500 1XA 0 -0.74210 -0.74210 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.450200 0.055700 1.490000 1XA 0 -0.30360 -0.30360 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.925200 -0.026200 1.770400 1XA 0 0.15520 0.15520 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 0.943300 0.039900 2.973600 1XA 0 0.38640 0.38640 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.828900 -0.957100 1.407300 1XA 0 0.18290 0.18290 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.487600 0.517700 0.516700 1XA 0 0.23830 0.23830 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.081800 0.612600 2.169600 1XA 0 0.17410 0.17410 AM02 H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 2.079300 0.381200 -2.037700 2XA 0 -0.92490 -0.92490 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 1.371700 0.097100 -1.466700 2XA 0 0.48880 0.48880 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 1.721700 1.108500 -2.527600 2XA 0 0.42470 0.42470 H2O H3 12
12 HB36B N-MEFORMAMIDE...OH2 DIMER
15 2 2 0 0 0 0 0 0 0 0 0 0 0.035900 -0.311400 0.034800 1XA 0 -0.58170 -0.58170 AM02 O1 1
2 1 2 3 1 5 1 0 0 0 0 0 0 0.026200 -0.208300 1.229200 1XA 0 0.49710 0.49710 AM02 C2 2
25 2 1 4 1 6 1 0 0 0 0 0 0 1.108700 -0.042900 2.000800 1XA 0 -0.78900 -0.78900 AM02 N3 3
3 3 1 7 1 8 1 9 1 0 0 0 0 2.435900 0.027800 1.433200 1XA 0 -0.27000 -0.27000 AM02 C4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.900700 -0.242100 1.804900 1XA 0 0.13740 0.13740 AM02 H5 5
43 3 1 0 0 0 0 0 0 0 0 0 0 0.986200 0.031500 2.987300 1XA 0 0.45750 0.45750 AM02 H6 6
41 4 1 0 0 0 0 0 0 0 0 0 0 2.680200 -0.881600 0.897500 1XA 0 0.18290 0.18290 AM02 H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 2.521400 0.858600 0.743300 1XA 0 0.18310 0.18310 AM02 H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 3.148100 0.163900 2.236200 1XA 0 0.16420 0.16420 AM02 H9 9
16 11 1 12 1 0 0 0 0 0 0 0 0 0.504300 0.164700 5.020500 2XA 0 -0.88380 -0.88380 H2O O1 10
42 10 1 0 0 0 0 0 0 0 0 0 0 0.357600 -0.560500 5.612800 2XA 0 0.45110 0.45110 H2O H2 11
42 10 1 0 0 0 0 0 0 0 0 0 0 0.220600 0.943000 5.481100 2XA 0 0.45110 0.45110 H2O H3 12
6 HB37A HSH...SH2 DIMER
49 2 1 3 1 0 0 0 0 0 0 0 0 0.352300 -0.195400 0.165800 1XA 0 -0.23200 -0.23200 RS01 S1 1
41 1 1 0 0 0 0 0 0 0 0 0 0 0.026900 0.438400 1.284400 1XA 0 0.11800 0.11800 RS01 H2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.149200 0.769700 -0.272900 1XA 0 0.11800 0.11800 RS01 H3 3
49 5 1 6 1 0 0 0 0 0 0 0 0 -3.326700 0.482200 -2.351600 1XA 0 -0.24380 -0.24380 RS01 S11 4
41 4 1 0 0 0 0 0 0 0 0 0 0 -3.502900 -0.771100 -2.748700 1XA 0 0.10910 0.10910 RS01 H22 5
41 4 1 0 0 0 0 0 0 0 0 0 0 -2.249000 0.212300 -1.627200 1XA 0 0.13080 0.13080 RS01 H33 6
6 HB38A HOH...SH2 DIMER
49 2 1 3 1 0 0 0 0 0 0 0 0 -0.043400 0.022200 1.350400 1XA 0 -0.25090 -0.25090 RS01 S1 1
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.062200 0.034100 0.024400 1XA 0 0.12720 0.12720 RS01 H2 2
41 1 1 0 0 0 0 0 0 0 0 0 0 1.279400 0.057400 1.437800 1XA 0 0.12720 0.12720 RS01 H3 3
16 5 1 6 1 0 0 0 0 0 0 0 0 -0.303700 -3.730400 1.659800 2XA 0 -0.89530 -0.89530 H2O O1 4
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.278500 -2.782800 1.619800 2XA 0 0.46230 0.46230 H2O H2 5
42 4 1 0 0 0 0 0 0 0 0 0 0 -0.971700 -3.936600 2.298800 2XA 0 0.42950 0.42950 H2O H3 6
12 HB39A CH3COOH...NH3 DIMER, BIDENTATE
3 2 1 5 1 6 1 7 1 0 0 0 0 0.004500 0.006100 -0.000300 1XA 0 -0.56640 -0.56640 ETHI C1 1
2 1 1 3 1 4 2 0 0 0 0 0 0 -0.004200 -0.015900 1.504200 1XA 0 0.72770 0.72770 ETHI C2 2
16 2 1 8 1 0 0 0 0 0 0 0 0 1.212000 0.000300 2.008400 1XA 0 -0.73920 -0.73920 ETHI O3 3
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.995900 -0.044800 2.169200 1XA 0 -0.59010 -0.59010 ETHI O4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.517700 0.895400 -0.348200 1XA 0 0.19720 0.19720 ETHI H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.550500 -0.852900 -0.373500 1XA 0 0.19720 0.19720 ETHI H6 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.008600 -0.007600 -0.373700 1XA 0 0.20100 0.20100 ETHI H7 7
42 3 1 0 0 0 0 0 0 0 0 0 0 1.168400 -0.014800 2.977500 1XA 0 0.54480 0.54480 ETHI H8 8
26 10 1 11 1 12 1 0 0 0 0 0 0 0.699800 -0.051300 4.818000 2XA 0 -1.06330 -1.06330 NH3 N1 9
43 9 1 0 0 0 0 0 0 0 0 0 0 0.904200 -0.866500 5.364900 2XA 0 0.35300 0.35300 NH3 H2 10
43 9 1 0 0 0 0 0 0 0 0 0 0 -0.280100 -0.064000 4.599000 2XA 0 0.38510 0.38510 NH3 H3 11
43 9 1 0 0 0 0 0 0 0 0 0 0 0.877200 0.751400 5.392300 2XA 0 0.35300 0.35300 NH3 H4 12
13 HB40A IMIDAZOLIUM...OH2 DIMER
25 2 1 5 1 6 1 0 0 0 0 0 0 0.018700 -0.069600 -0.061900 1XA 0 -0.72610 -0.72610 IMID N1 1
2 1 1 3 2 10 1 0 0 0 0 0 0 0.029900 -0.119300 1.246100 1XA 0 0.38970 0.38970 IMID C2 2
31 2 2 4 1 9 1 0 0 0 0 0 0 1.282800 -0.139100 1.650300 1XA 0 -0.68760 -0.68760 IMID N3 3
2 3 1 5 2 8 1 0 0 0 0 0 0 2.115600 -0.100200 0.550200 1XA 0 0.01960 0.01960 IMID C4 4
2 1 1 4 2 7 1 0 0 0 0 0 0 1.316700 -0.056500 -0.526000 1XA 0 0.02040 0.02040 IMID C5 5
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.824000 -0.045100 -0.627700 1XA 0 0.54980 0.54980 IMID H6 6
41 5 1 0 0 0 0 0 0 0 0 0 0 1.545800 -0.017600 -1.567700 1XA 0 0.30210 0.30210 IMID H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 3.179000 -0.107300 0.641100 1XA 0 0.30580 0.30580 IMID H8 8
44 3 1 0 0 0 0 0 0 0 0 0 0 1.575200 -0.176300 2.604400 1XA 0 0.46290 0.46290 IMID H9 9
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.831800 -0.140300 1.878100 1XA 0 0.32080 0.32080 IMID H10 10
16 12 1 13 1 0 0 0 0 0 0 0 0 -2.413600 -0.006100 -1.484700 2XA 0 -0.91450 -0.91450 H2O O1 11
42 11 1 0 0 0 0 0 0 0 0 0 0 -2.863800 0.768300 -1.801200 2XA 0 0.47850 0.47850 H2O H2 12
42 11 1 0 0 0 0 0 0 0 0 0 0 -2.871500 -0.750500 -1.857100 2XA 0 0.47860 0.47860 H2O H3 13
11 HB41A FORMAMIDINIUM...OH2 DIMER
31 2 2 4 1 5 1 0 0 0 0 0 0 0.000600 0.004500 -0.011600 1XA 0 -0.83080 -0.83080 NC08 N1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 0.013800 -0.005800 1.292500 1XA 0 0.46450 0.46450 NC08 C2 2
25 2 1 7 1 8 1 0 0 0 0 0 0 1.071300 -0.009500 2.037600 1XA 0 -0.84990 -0.84990 NC08 N3 3
44 1 1 0 0 0 0 0 0 0 0 0 0 -0.865300 0.006800 -0.507100 1XA 0 0.45770 0.45770 NC08 H4 4
44 1 1 0 0 0 0 0 0 0 0 0 0 0.835200 0.010300 -0.561200 1XA 0 0.44740 0.44740 NC08 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.931500 -0.011600 1.801700 1XA 0 0.31490 0.31490 NC08 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.998300 -0.005300 1.664500 1XA 0 0.44090 0.44090 NC08 H7 7
43 3 1 0 0 0 0 0 0 0 0 0 0 0.942300 -0.018000 3.037300 1XA 0 0.51420 0.51420 NC08 H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 -0.248200 -0.031400 4.527100 2XA 0 -0.91260 -0.91260 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 -0.393300 0.722600 5.087400 2XA 0 0.47670 0.47670 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 -0.389600 -0.793100 5.077800 2XA 0 0.47680 0.47680 H2O H3 11
11 HB41B FORMAMIDINIUM...OH2 DIMER, CENTRAL (2 HB)
31 2 2 4 1 5 1 0 0 0 0 0 0 -0.019500 -0.006900 -0.001300 1XA 0 -0.84710 -0.84710 NC08 N1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 -0.007500 0.001500 1.297600 1XA 0 0.45980 0.45980 NC08 C2 2
25 2 1 7 1 8 1 0 0 0 0 0 0 1.075800 0.003500 2.014600 1XA 0 -0.84700 -0.84700 NC08 N3 3
44 1 1 0 0 0 0 0 0 0 0 0 0 -0.883200 -0.008400 -0.499700 1XA 0 0.45190 0.45190 NC08 H4 4
44 1 1 0 0 0 0 0 0 0 0 0 0 0.840600 -0.012500 -0.520400 1XA 0 0.48850 0.48850 NC08 H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.951200 0.007000 1.810400 1XA 0 0.30460 0.30460 NC08 H6 6
43 3 1 0 0 0 0 0 0 0 0 0 0 1.979400 -0.001300 1.575400 1XA 0 0.48850 0.48850 NC08 H7 7
43 3 1 0 0 0 0 0 0 0 0 0 0 1.024000 0.010300 3.010400 1XA 0 0.45190 0.45190 NC08 H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 2.916600 -0.015400 -0.291200 2XA 0 -0.91470 -0.91470 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 3.420600 -0.776100 -0.560700 2XA 0 0.48180 0.48180 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 3.423200 0.739800 -0.571200 2XA 0 0.48180 0.48180 H2O H3 11
9 HB42A FORMALDEHYDEIMINIUM...OH2 DIMER
31 2 2 3 1 6 1 0 0 0 0 0 0 0.001800 -0.034100 -0.004300 1XA 0 -0.69830 -0.69830 NC13 N1 1
2 1 2 4 1 5 1 0 0 0 0 0 0 -0.003400 0.029700 1.254500 1XA 0 0.01790 0.01790 NC13 C2 2
44 1 1 0 0 0 0 0 0 0 0 0 0 0.885500 -0.032800 -0.518300 1XA 0 0.54840 0.54840 NC13 H3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 0.933100 0.085500 1.778000 1XA 0 0.30930 0.30930 NC13 H4 4
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.930100 0.028500 1.797900 1XA 0 0.30490 0.30490 NC13 H5 5
44 1 1 0 0 0 0 0 0 0 0 0 0 -0.853300 -0.087300 -0.527500 1XA 0 0.46800 0.46800 NC13 H6 6
16 8 1 9 1 0 0 0 0 0 0 0 0 2.610200 -0.001700 -0.936200 2XA 0 -0.91960 -0.91960 H2O O1 7
42 7 1 0 0 0 0 0 0 0 0 0 0 3.126200 -0.760100 -1.186900 2XA 0 0.48470 0.48470 H2O H2 8
42 7 1 0 0 0 0 0 0 0 0 0 0 3.081100 0.757500 -1.261800 2XA 0 0.48470 0.48470 H2O H3 9
11 HB43A VINYLAMINE...OH2 DIMER
25 2 1 4 1 5 1 0 0 0 0 0 0 0.013000 0.002900 -0.009300 1XA 0 -0.89630 -0.89630 VINL N1 1
2 1 1 3 2 6 1 0 0 0 0 0 0 0.005000 -0.001000 1.377600 1XA 0 0.11000 0.11000 VINL C2 2
2 2 2 7 1 8 1 0 0 0 0 0 0 1.053800 -0.004100 2.185300 1XA 0 -0.48500 -0.48500 VINL C3 3
43 1 1 0 0 0 0 0 0 0 0 0 0 -0.760800 -0.473800 -0.424200 1XA 0 0.41300 0.41300 VINL H4 4
43 1 1 0 0 0 0 0 0 0 0 0 0 0.881600 -0.269500 -0.418300 1XA 0 0.35080 0.35080 VINL H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.987800 0.048900 1.792400 1XA 0 0.17410 0.17410 VINL H6 6
41 3 1 0 0 0 0 0 0 0 0 0 0 0.924400 0.059300 3.249100 1XA 0 0.16350 0.16350 VINL H7 7
41 3 1 0 0 0 0 0 0 0 0 0 0 2.063300 -0.048000 1.812600 1XA 0 0.15320 0.15320 VINL H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 -2.752600 -1.305600 -0.835300 2XA 0 -0.87590 -0.87590 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 -3.200400 -2.014000 -0.392900 2XA 0 0.44600 0.44600 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 -3.418700 -0.664200 -1.043100 2XA 0 0.44660 0.44660 H2O H3 11
10 HB44A T-VINYL ALCOHOL...OH2 DIMER
2 2 2 4 1 5 1 0 0 0 0 0 0 0.014200 0.006900 -0.003600 1XA 0 -0.48020 -0.48020 VINL C1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 -0.007000 0.003000 1.313700 1XA 0 0.18300 0.18300 VINL C2 2
16 2 1 7 1 0 0 0 0 0 0 0 0 1.103500 -0.019000 2.072600 1XA 0 -0.75360 -0.75360 VINL O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.904900 0.024800 -0.557400 1XA 0 0.16580 0.16580 VINL H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.939900 -0.007500 -0.549100 1XA 0 0.17700 0.17700 VINL H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.936500 0.017400 1.858900 1XA 0 0.17030 0.17030 VINL H6 6
42 3 1 0 0 0 0 0 0 0 0 0 0 0.870200 -0.017900 2.994600 1XA 0 0.51010 0.51010 VINL H7 7
16 9 1 10 1 0 0 0 0 0 0 0 0 0.233800 -0.011800 4.821700 2XA 0 -0.88360 -0.88360 H2O O1 8
42 8 1 0 0 0 0 0 0 0 0 0 0 0.452300 0.741600 5.354500 2XA 0 0.45560 0.45560 H2O H2 9
42 8 1 0 0 0 0 0 0 0 0 0 0 0.424500 -0.775400 5.350700 2XA 0 0.45560 0.45560 H2O H3 10
10 HB44B HOH...T-VINYL ALCOHOL DIMER
2 2 2 4 1 5 1 0 0 0 0 0 0 0.000900 -0.014500 -0.002500 1XA 0 -0.47170 -0.47170 VINL C1 1
2 1 2 3 1 6 1 0 0 0 0 0 0 -0.004700 0.030000 1.310100 1XA 0 0.17030 0.17030 VINL C2 2
16 2 1 7 1 0 0 0 0 0 0 0 0 1.144100 0.054600 2.042700 1XA 0 -0.73420 -0.73420 VINL O3 3
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.927100 -0.001600 -0.541000 1XA 0 0.18330 0.18330 VINL H4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.918800 -0.062100 -0.558300 1XA 0 0.21540 0.21540 VINL H5 5
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.913400 0.072400 1.884800 1XA 0 0.18230 0.18230 VINL H6 6
42 3 1 0 0 0 0 0 0 0 0 0 0 0.969800 -0.136900 2.952300 1XA 0 0.46270 0.46270 VINL H7 7
16 9 1 10 1 0 0 0 0 0 0 0 0 3.598000 -0.002600 0.264400 2XA 0 -0.91100 -0.91100 H2O O1 8
42 8 1 0 0 0 0 0 0 0 0 0 0 2.931000 -0.102600 0.933800 2XA 0 0.47650 0.47650 H2O H2 9
42 8 1 0 0 0 0 0 0 0 0 0 0 3.747400 0.930700 0.204400 2XA 0 0.42640 0.42640 H2O H3 10
17 HB45A METHYLETHYLAMINE OXIDE...OHH CYCLIC DIMER
3 2 1 7 1 8 1 9 1 0 0 0 0 0.003900 0.004000 -0.008300 1XA 0 -0.29300 -0.29300 NH20 C1 1
32 1 1 3 1 5 1 6 1 0 0 0 0 -0.001600 -0.002900 1.460900 1XA 0 -0.28950 -0.28950 NH20 N1 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.363400 0.001000 2.032400 1XA 0 -0.13370 -0.13370 NH20 C3 3
3 3 1 12 1 13 1 14 1 0 0 0 0 1.320900 -0.076000 3.548400 1XA 0 -0.50270 -0.50270 NH20 C4 4
18 2 1 0 0 0 0 0 0 0 0 0 0 -0.723500 1.064100 1.918200 1XA 0 -0.67850 -0.67850 NH20 O1 5
44 2 1 0 0 0 0 0 0 0 0 0 0 -0.465300 -0.848400 1.765800 1XA 0 0.41410 0.41410 NH20 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 0.543300 -0.851400 -0.398100 1XA 0 0.16480 0.16480 NH20 H1 7
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.024300 -0.015200 -0.333100 1XA 0 0.21140 0.21140 NH20 H3 8
41 1 1 0 0 0 0 0 0 0 0 0 0 0.463800 0.925500 -0.329800 1XA 0 0.20570 0.20570 NH20 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.911600 -0.835900 1.610600 1XA 0 0.16420 0.16420 NH20 H5 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.818700 0.923500 1.701100 1XA 0 0.19940 0.19940 NH20 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 2.333400 -0.087400 3.938100 1XA 0 0.16560 0.16560 NH20 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.794600 0.777300 3.948700 1XA 0 0.22280 0.22280 NH20 H8 13
41 4 1 0 0 0 0 0 0 0 0 0 0 0.819900 -0.978600 3.883200 1XA 0 0.18020 0.18020 NH20 H9 14
16 16 1 17 1 0 0 0 0 0 0 0 0 -2.219700 -0.884600 3.050700 2XA 0 -0.95190 -0.95190 H2O O1 15
42 15 1 0 0 0 0 0 0 0 0 0 0 -3.141400 -0.891700 2.834700 2XA 0 0.42740 0.42740 H2O H2 16
42 15 1 0 0 0 0 0 0 0 0 0 0 -1.903100 0.000300 2.832100 2XA 0 0.49370 0.49370 H2O H3 17
17 HB46A METHYLETHYLHYDROXYLAMINE...OH2 CYCLIC
3 2 1 6 1 7 1 8 1 0 0 0 0 0.036700 -0.018900 -0.034000 1XA 0 -0.26890 -0.26890 NH21 C1 1
26 1 1 3 1 5 1 0 0 0 0 0 0 -0.013600 0.021700 1.415100 1XA 0 -0.31630 -0.31630 NH21 N1 2
3 2 1 4 1 9 1 10 1 0 0 0 0 1.313000 0.007200 2.012900 1XA 0 -0.09660 -0.09660 NH21 C3 3
3 3 1 11 1 12 1 13 1 0 0 0 0 1.260300 0.178300 3.523400 1XA 0 -0.48930 -0.48930 NH21 C4 4
16 2 1 14 1 0 0 0 0 0 0 0 0 -0.660800 -1.153600 1.826300 1XA 0 -0.63400 -0.63400 NH21 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.569200 -0.895500 -0.397300 1XA 0 0.15760 0.15760 NH21 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.973500 -0.040500 -0.419400 1XA 0 0.18310 0.18310 NH21 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.529500 0.875700 -0.396400 1XA 0 0.16020 0.16020 NH21 H3 8
41 3 1 0 0 0 0 0 0 0 0 0 0 1.826900 -0.918300 1.756500 1XA 0 0.15930 0.15930 NH21 H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.868100 0.827300 1.569600 1XA 0 0.16060 0.16060 NH21 H5 10
41 4 1 0 0 0 0 0 0 0 0 0 0 2.264000 0.184800 3.936400 1XA 0 0.16350 0.16350 NH21 H6 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.782500 1.117000 3.788200 1XA 0 0.14830 0.14830 NH21 H7 12
41 4 1 0 0 0 0 0 0 0 0 0 0 0.710600 -0.632100 3.984900 1XA 0 0.18590 0.18590 NH21 H8 13
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.473300 -0.851900 2.220600 1XA 0 0.48410 0.48410 NH21 H9 14
16 16 1 17 1 0 0 0 0 0 0 0 0 -2.479200 0.921800 2.701500 2XA 0 -0.91000 -0.91000 H2O O1 15
42 15 1 0 0 0 0 0 0 0 0 0 0 -1.664800 1.171700 2.272300 2XA 0 0.47470 0.47470 H2O H2 16
42 15 1 0 0 0 0 0 0 0 0 0 0 -2.417300 1.246100 3.589700 2XA 0 0.43770 0.43770 H2O H3 17
11 HB47A T,T-OXALIC ACID...OHH CYCLIC DIMER
16 2 1 7 1 0 0 0 0 0 0 0 0 0.014700 -0.009400 -0.022900 1XA 0 -0.68140 -0.68140 CA08 O1 1
2 1 1 3 1 6 2 0 0 0 0 0 0 -0.011600 0.001700 1.281800 1XA 0 0.70320 0.70320 CA08 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.398300 0.004700 1.908100 1XA 0 0.70560 0.70560 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.469800 0.031200 3.198900 1XA 0 -0.71840 -0.71840 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.333900 -0.025100 1.176400 1XA 0 -0.55420 -0.55420 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.003800 0.002900 1.928900 1XA 0 -0.55930 -0.55930 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 0.922500 -0.015300 -0.322800 1XA 0 0.50880 0.50880 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 0.623500 0.076000 3.665800 1XA 0 0.56200 0.56200 CA08 H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 -0.805300 0.170100 4.756400 2XA 0 -0.90530 -0.90530 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 -1.480600 0.121700 4.089300 2XA 0 0.48380 0.48380 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 -0.994100 -0.507500 5.391900 2XA 0 0.45520 0.45520 H2O H3 11
11 HB47B CIS,CIS-OXALIC ACID...OHH CYCLIC DIMER
16 2 1 7 1 0 0 0 0 0 0 0 0 -0.007300 0.040600 -0.001000 1XA 0 -0.65800 -0.65800 CA08 O1 1
2 1 1 3 1 6 2 0 0 0 0 0 0 0.001200 0.015100 1.308900 1XA 0 0.70520 0.70520 CA08 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.429900 -0.041000 1.862500 1XA 0 0.69830 0.69830 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.408600 -0.065000 3.176700 1XA 0 -0.67450 -0.67450 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.394400 -0.059100 1.185400 1XA 0 -0.49650 -0.49650 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.958700 0.032500 2.000900 1XA 0 -0.52960 -0.52960 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 -0.910400 0.075200 -0.303800 1XA 0 0.48150 0.48150 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 2.300600 -0.099700 3.510900 1XA 0 0.48680 0.48680 CA08 H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 -1.100100 -0.017700 5.210700 2XA 0 -0.91320 -0.91320 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 -2.037900 0.009800 5.082600 2XA 0 0.42670 0.42670 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 -0.734900 -0.014800 4.334900 2XA 0 0.47320 0.47320 H2O H3 11
11 HB47C OHH...T,T-OXALOC ACID CYCLIC DIMER
16 2 1 7 1 0 0 0 0 0 0 0 0 0.001500 -0.001700 -0.000700 1XA 0 -0.67410 -0.67410 CA08 O1 1
2 1 1 3 1 6 2 0 0 0 0 0 0 0.001100 -0.000600 1.302500 1XA 0 0.71790 0.71790 CA08 C2 2
2 2 1 4 1 5 2 0 0 0 0 0 0 1.400600 0.000300 1.933800 1XA 0 0.71540 0.71540 CA08 C3 3
16 3 1 8 1 0 0 0 0 0 0 0 0 1.398600 0.001400 3.237200 1XA 0 -0.68380 -0.68380 CA08 O4 4
15 3 2 0 0 0 0 0 0 0 0 0 0 2.372900 -0.000100 1.255600 1XA 0 -0.55370 -0.55370 CA08 O5 5
15 2 2 0 0 0 0 0 0 0 0 0 0 -0.959500 -0.000300 1.992200 1XA 0 -0.52870 -0.52870 CA08 O6 6
42 1 1 0 0 0 0 0 0 0 0 0 0 0.895800 -0.001800 -0.335600 1XA 0 0.50840 0.50840 CA08 H7 7
42 4 1 0 0 0 0 0 0 0 0 0 0 0.500800 0.001500 3.566300 1XA 0 0.51250 0.51250 CA08 H8 8
16 10 1 11 1 0 0 0 0 0 0 0 0 4.889600 0.004200 3.156600 2XA 0 -0.90350 -0.90350 H2O O1 9
42 9 1 0 0 0 0 0 0 0 0 0 0 4.279600 0.004300 3.881200 2XA 0 0.42980 0.42980 H2O H2 10
42 9 1 0 0 0 0 0 0 0 0 0 0 4.341900 0.002500 2.382000 2XA 0 0.45990 0.45990 H2O H3 11
13 HB48A HOH...SKEW-METHYL VINYL ETHER DIMER
2 2 2 5 1 6 1 0 0 0 0 0 0 0.001700 0.011000 0.001800 1XA 0 -0.46900 -0.46900 MEOX C1 1
2 1 2 3 1 7 1 0 0 0 0 0 0 -0.005500 -0.030000 1.315800 1XA 0 0.21140 0.21140 MEOX C2 2
16 2 1 4 1 0 0 0 0 0 0 0 0 1.127400 -0.042200 2.054700 1XA 0 -0.62470 -0.62470 MEOX O3 3
3 3 1 8 1 9 1 10 1 0 0 0 0 1.020700 0.450100 3.367900 1XA 0 -0.19200 -0.19200 MEOX C4 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.922200 -0.027900 -0.542400 1XA 0 0.18380 0.18380 MEOX H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.918800 0.072700 -0.554500 1XA 0 0.19150 0.19150 MEOX H6 6
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.918600 -0.086500 1.885200 1XA 0 0.17790 0.17790 MEOX H7 7
41 4 1 0 0 0 0 0 0 0 0 0 0 0.741200 1.498000 3.367600 1XA 0 0.16660 0.16660 MEOX H8 8
41 4 1 0 0 0 0 0 0 0 0 0 0 0.288600 -0.117700 3.933900 1XA 0 0.15720 0.15720 MEOX H9 9
41 4 1 0 0 0 0 0 0 0 0 0 0 1.993400 0.336900 3.820100 1XA 0 0.20880 0.20880 MEOX H10 10
16 12 1 13 1 0 0 0 0 0 0 0 0 4.067200 -0.450700 1.992500 2XA 0 -0.91400 -0.91400 H2O O1 11
42 11 1 0 0 0 0 0 0 0 0 0 0 4.184900 -1.389600 1.957700 2XA 0 0.42650 0.42650 H2O H2 12
42 11 1 0 0 0 0 0 0 0 0 0 0 3.163500 -0.302400 1.738200 2XA 0 0.47590 0.47590 H2O H3 13
14 HB49A HOH...CHLOROETHANE DIMER
3 2 1 5 1 6 1 7 1 0 0 0 0 0.000800 -0.003600 -0.001500 1XA 0 -0.49300 -0.49300 HL10 C1 1
3 1 1 3 1 8 1 9 1 0 0 0 0 -0.002400 -0.001200 1.528400 1XA 0 -0.33130 -0.33130 HL10 C2 2
3 2 1 4 1 10 1 11 1 0 0 0 0 1.417400 -0.000700 2.071900 1XA 0 -0.37420 -0.37420 HL10 C3 3
57 3 1 0 0 0 0 0 0 0 0 0 0 1.445500 -0.009000 3.877900 1XA 0 -0.13890 -0.13890 HL10 CL1 4
41 1 1 0 0 0 0 0 0 0 0 0 0 0.500500 0.875300 -0.397900 1XA 0 0.16430 0.16430 HL10 H1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.503100 -0.881300 -0.397700 1XA 0 0.16180 0.16180 HL10 H2 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.014700 -0.003900 -0.381900 1XA 0 0.18130 0.18130 HL10 H3 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.528300 0.870200 1.899500 1XA 0 0.21490 0.21490 HL10 H4 8
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.525100 -0.876500 1.899600 1XA 0 0.18170 0.18170 HL10 H5 9
41 3 1 0 0 0 0 0 0 0 0 0 0 1.968300 -0.877100 1.766700 1XA 0 0.21510 0.21510 HL10 H6 10
41 3 1 0 0 0 0 0 0 0 0 0 0 1.962400 0.880800 1.770300 1XA 0 0.21340 0.21340 HL10 H7 11
16 13 1 14 1 0 0 0 0 0 0 0 0 -0.996700 2.670200 3.905500 2XA 0 -0.88390 -0.88390 H2O O1 12
42 12 1 0 0 0 0 0 0 0 0 0 0 -0.586100 1.902000 4.280800 2XA 0 0.45540 0.45540 H2O H2 13
42 12 1 0 0 0 0 0 0 0 0 0 0 -0.377800 3.374200 4.043300 2XA 0 0.43340 0.43340 H2O H3 14
13 HB50A H2NH...O(CH3)2 DIMER
41 2 1 0 0 0 0 0 0 0 0 0 0 0.000000 0.000000 0.000000 1XA 0 0.14290 0.14290 DIME H1 1
3 1 1 5 1 4 1 3 1 0 0 0 0 0.000000 0.000000 1.088400 1XA 0 -0.15830 -0.15830 DIME C2 2
41 2 1 0 0 0 0 0 0 0 0 0 0 1.023200 0.000000 1.438600 1XA 0 0.17440 0.17440 DIME H3 3
41 2 1 0 0 0 0 0 0 0 0 0 0 -0.490700 -0.908000 1.433600 1XA 0 0.14290 0.14290 DIME H4 4
16 2 1 6 1 0 0 0 0 0 0 0 0 -0.622000 1.137500 1.595900 1XA 0 -0.60520 -0.60520 DIME O5 5
3 5 1 9 1 8 1 7 1 0 0 0 0 -1.960600 1.268600 1.220500 1XA 0 -0.17730 -0.17730 DIME C6 6
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.060500 1.333200 0.138800 1XA 0 0.14050 0.14050 DIME H7 7
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.551500 0.425200 1.572800 1XA 0 0.14050 0.14050 DIME H8 8
41 6 1 0 0 0 0 0 0 0 0 0 0 -2.334100 2.177400 1.668100 1XA 0 0.20690 0.20690 DIME H9 9
26 11 1 13 1 12 1 0 0 0 0 0 0 -0.661100 3.900300 3.329200 1XA 0 -1.03270 -1.03270 DIME N10 10
43 10 1 0 0 0 0 0 0 0 0 0 0 -0.370400 3.045700 2.891100 1XA 0 0.37500 0.37500 DIME H11 11
43 10 1 0 0 0 0 0 0 0 0 0 0 -0.051800 4.626600 3.002700 1XA 0 0.32520 0.32520 DIME H12 12
43 10 1 0 0 0 0 0 0 0 0 0 0 -0.499500 3.802300 4.314000 1XA 0 0.32520 0.32520 DIME H13 13
16 HB51A T-N-OH,N-Meacetamide...OH2 dimer
3 2 1 6 1 7 1 8 1 0 0 0 0 -0.007800 0.006800 0.009000 1XA 0 -0.27880 -0.27880 AM13 C1 1
25 1 1 3 1 5 1 0 0 0 0 0 0 -0.000800 0.001300 1.456100 1XA 0 -0.34620 -0.34620 AM13 N1 2
2 2 1 4 1 9 2 0 0 0 0 0 0 1.201200 0.003000 2.129400 1XA 0 0.72580 0.72580 AM13 C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 1.167000 -0.476000 3.560500 1XA 0 -0.56230 -0.56230 AM13 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.948300 -0.862600 1.968300 1XA 0 -0.62820 -0.62820 AM13 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.207400 -0.979700 -0.389600 1XA 0 0.17390 0.17390 AM13 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.987900 0.316100 -0.329200 1XA 0 0.16470 0.16470 AM13 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.734600 0.706000 -0.339100 1XA 0 0.20970 0.20970 AM13 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.197000 0.414400 1.606700 1XA 0 -0.59230 -0.59230 AM13 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.121000 -0.246100 4.012100 1XA 0 0.20030 0.20030 AM13 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.366800 -0.003000 4.116100 1XA 0 0.18740 0.18740 AM13 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.994600 -1.545000 3.590500 1XA 0 0.20590 0.20590 AM13 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.632400 -0.296500 2.319000 1XA 0 0.51500 0.51500 AM13 H9 13
16 15 1 16 1 0 0 0 0 0 0 0 0 -2.530600 1.326000 2.886600 2XA 0 -0.88690 -0.88690 H2O O1 14
42 14 1 0 0 0 0 0 0 0 0 0 0 -3.430400 1.580300 2.730800 2XA 0 0.45380 0.45380 H2O H2 15
42 14 1 0 0 0 0 0 0 0 0 0 0 -1.991300 2.037900 2.566800 2XA 0 0.45810 0.45810 H2O H3 16
16 HB51B HOH...T-N-OH,N-Meacetamide dimer
3 2 1 6 1 7 1 8 1 0 0 0 0 -0.009300 -0.005900 -0.001600 1XA 0 -0.29690 -0.29690 AM13 C1 1
25 1 1 3 1 5 1 0 0 0 0 0 0 0.003400 -0.005500 1.449500 1XA 0 -0.33480 -0.33480 AM13 N1 2
2 2 1 4 1 9 2 0 0 0 0 0 0 1.205200 -0.003700 2.132700 1XA 0 0.72780 0.72780 AM13 C3 3
3 3 1 10 1 11 1 12 1 0 0 0 0 1.166000 -0.459500 3.571300 1XA 0 -0.56110 -0.56110 AM13 C4 4
16 2 1 13 1 0 0 0 0 0 0 0 0 -0.943800 -0.868600 1.975100 1XA 0 -0.60860 -0.60860 AM13 O1 5
41 1 1 0 0 0 0 0 0 0 0 0 0 0.171700 -0.998200 -0.398100 1XA 0 0.19470 0.19470 AM13 H1 6
41 1 1 0 0 0 0 0 0 0 0 0 0 -0.978000 0.337800 -0.338900 1XA 0 0.17760 0.17760 AM13 H2 7
41 1 1 0 0 0 0 0 0 0 0 0 0 0.753800 0.672600 -0.343900 1XA 0 0.22040 0.22040 AM13 H3 8
15 3 2 0 0 0 0 0 0 0 0 0 0 2.200700 0.392000 1.604500 1XA 0 -0.57510 -0.57510 AM13 O2 9
41 4 1 0 0 0 0 0 0 0 0 0 0 2.122800 -0.230600 4.016500 1XA 0 0.21140 0.21140 AM13 H6 10
41 4 1 0 0 0 0 0 0 0 0 0 0 0.374700 0.035200 4.121100 1XA 0 0.18360 0.18360 AM13 H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 0.985200 -1.526400 3.624700 1XA 0 0.20140 0.20140 AM13 H8 12
42 5 1 0 0 0 0 0 0 0 0 0 0 -1.671500 -0.324000 2.248800 1XA 0 0.47190 0.47190 AM13 H9 13
16 15 1 16 1 0 0 0 0 0 0 0 0 -1.593900 -3.252500 0.169200 2XA 0 -0.91050 -0.91050 H2O O1 14
42 14 1 0 0 0 0 0 0 0 0 0 0 -1.141500 -4.028500 0.469100 2XA 0 0.42840 0.42840 H2O H2 15
42 14 1 0 0 0 0 0 0 0 0 0 0 -1.432800 -2.589300 0.829400 2XA 0 0.46990 0.46990 H2O H3 16
|
