|
|
@MOLECULE
AM01A
6 5 1 0 0
SMALL
USER_CHARGES
@ATOM
1 H1 0.0000 0.0000 0.0000 H 1 FORM 0.0210
2 C2 0.0000 0.0000 1.0907 C.2 1 FORM 0.6530
3 O3 1.0078 0.0000 1.7289 O.2 1 FORM -0.5710
4 N4 -1.2439 0.0002 1.6113 N.3 1 FORM -0.9280
5 H5 -2.0525 0.0010 1.0352 H 1 FORM 0.3960
6 H6 -1.3577 0.0008 2.6003 H 1 FORM 0.4280
@BOND
1 1 2 1
2 2 4 am
3 2 3 2
4 4 6 1
5 4 5 1
@SUBSTRUCTURE
1 FORM 1
@COMMENT
COMMENT FORMAMIDE
@MOLECULE
AM02B
9 8 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 0.0000 0.0000 0.0000 O.2 1 AM02 -0.5130
2 C2 0.0000 0.0000 1.1957 C.2 1 AM02 0.4660
3 N3 1.0928 0.0000 1.9835 N.3 1 AM02 -0.4930
4 C4 2.4459 -0.0097 1.4706 C.3 1 AM02 0.2320
5 H5 -0.9262 0.0024 1.7724 H 1 AM02 0.0310
6 H6 0.9536 0.0000 2.9682 H 1 AM02 0.2770
7 H7 2.9743 -0.9015 1.7885 H 1 AM02 0.0000
8 H8 2.3972 0.0047 0.3938 H 1 AM02 0.0000
9 H9 2.9933 0.8619 1.8110 H 1 AM02 0.0000
@BOND
1 1 2 2
2 2 3 am
3 3 4 1
4 5 2 1
5 6 3 1
6 7 4 1
7 8 4 1
8 9 4 1
@SUBSTRUCTURE
1 AM02 1
@COMMENT
COMMENT N-METHYL FORMAMIDE, TRANS
@MOLECULE
AM04A
12 11 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 TNMA 0.0120
2 C2 0.0000 0.0000 1.5145 C.2 1 TNMA 0.7020
3 O3 1.0207 0.0000 2.1470 O.2 1 TNMA -0.5940
4 N4 -1.2170 -0.0161 2.1033 N.3 1 TNMA -0.7350
5 C5 -1.3611 -0.1218 3.5387 C.3 1 TNMA 0.2680
6 H6 -2.0262 -0.1065 1.5355 H 1 TNMA 0.3460
7 H7 -0.9326 0.3517 -0.4260 H 1 TNMA 0.0000
8 H8 0.8131 0.6226 -0.3469 H 1 TNMA 0.0000
9 H9 0.1808 -1.0115 -0.3491 H 1 TNMA 0.0000
10 H10 -0.7219 0.6002 4.0261 H 1 TNMA 0.0000
11 H11 -2.3903 0.0846 3.8016 H 1 TNMA 0.0000
12 H12 -1.0964 -1.1099 3.8995 H 1 TNMA 0.0000
@BOND
1 1 2 1
2 1 7 1
3 1 8 1
4 1 9 1
5 2 3 2
6 2 4 am
7 4 5 1
8 4 6 1
9 5 10 1
10 5 11 1
11 5 12 1
@SUBSTRUCTURE
1 TNMA 1
@COMMENT
COMMENT TRANS-N-METHYL ACETAMIDE
@MOLECULE
AM13A
13 12 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 AM13 -0.2815
2 N1 0.0000 0.0000 1.4483 N.3 1 AM13 -0.3393
3 C3 1.2017 0.0000 2.1291 C.2 1 AM13 0.7309
4 C4 1.1631 -0.4667 3.5640 C.3 1 AM13 -0.5618
5 O1 -0.9410 -0.8757 1.9589 O.3 1 AM13 -0.5878
6 H1 0.2323 -0.9838 -0.3948 H 1 AM13 0.1759
7 H2 -0.9809 0.2986 -0.3448 H 1 AM13 0.1709
8 H3 0.7346 0.7099 -0.3420 H 1 AM13 0.2169
9 O2 2.1981 0.3997 1.6033 O.2 1 AM13 -0.5816
10 H6 2.1202 -0.2432 4.0116 H 1 AM13 0.2072
11 H7 0.3724 0.0248 4.1177 H 1 AM13 0.1806
12 H8 0.9784 -1.5332 3.6065 H 1 AM13 0.2070
13 H9 -1.6616 -0.3345 2.2553 H 1 AM13 0.4626
@BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 am
6 2 5 1
7 3 4 1
8 3 9 2
9 4 10 1
10 4 11 1
11 4 12 1
12 5 13 1
@SUBSTRUCTURE
1 AM13 1
@COMMENT
COMMENT N-OH,N-methylacetamide, ONC=O TRANS
@MOLECULE
AN02A
7 6 1 0 0
SMALL
USER_CHARGES
@ATOM
1 H1 0.0000 0.0000 0.0000 H 1 AN02 0.0000
2 C2 0.0000 0.0000 1.0859 C.3 1 AN02 -0.2070
3 C3 1.4404 0.0000 1.6693 C.2 1 AN02 0.9100
4 O4 2.3577 0.0000 0.8449 O.2 1 AN02 -0.8520
5 O5 1.4926 0.0000 2.9036 O.3 1 AN02 -0.8500
6 H6 -0.5419 -0.8734 1.4447 H 1 AN02 0.0000
7 H7 -0.5419 0.8734 1.4447 H 1 AN02 0.0000
@BOND
1 1 2 1
2 2 7 1
3 2 6 1
4 2 3 1
5 3 5 1
6 3 4 2
@SUBSTRUCTURE
1 AN02 1
@COMMENT
COMMENT ACETATE ION
@MOLECULE
AR02A
11 11 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.6804 1.1305 0.0000 C.2 1 PYRI 0.6560
2 C2 -0.7035 1.1900 0.0000 C.2 1 PYRI -0.7590
3 C3 -0.7035 -1.1900 0.0000 C.2 1 PYRI -0.7590
4 C4 0.6804 -1.1305 0.0000 C.2 1 PYRI 0.6560
5 N5 1.3640 0.0000 0.0000 N.2 1 PYRI -0.8060
6 C6 -1.4097 0.0000 0.0000 C.2 1 PYRI 0.4500
7 H7 1.2621 2.0358 0.0000 H 1 PYRI 0.0090
8 H8 -1.2067 2.1392 0.0000 H 1 PYRI 0.2410
9 H9 -1.2067 -2.1392 0.0000 H 1 PYRI 0.2410
10 H10 1.2621 -2.0358 0.0000 H 1 PYRI 0.0090
11 H11 -2.4855 0.0000 0.0000 H 1 PYRI 0.0600
@BOND
1 1 7 1
2 1 5 1
3 1 2 2
4 2 8 1
5 2 6 1
6 3 9 1
7 3 6 2
8 3 4 1
9 4 10 1
10 4 5 2
11 6 11 1
@SUBSTRUCTURE
1 PYRI 1
@COMMENT
COMMENT PYRIDINE
@MOLECULE
AR06A
10 10 1 0 0
SMALL
USER_CHARGES
@ATOM
1 H1 0.0000 0.0000 2.1052 H 1 PYRR 0.3290
2 N2 0.0000 0.0000 1.1128 N.3 1 PYRR -0.2000
3 C3 0.0000 1.1128 0.3260 C.2 1 PYRR -0.2290
4 C4 0.0000 0.7133 -0.9717 C.2 1 PYRR -0.1940
5 C5 0.0000 -1.1128 0.3260 C.2 1 PYRR -0.2290
6 C6 0.0000 -0.7133 -0.9717 C.2 1 PYRR -0.1940
7 H7 0.0000 2.0930 0.7550 H 1 PYRR 0.1960
8 H8 0.0000 1.3564 -1.8283 H 1 PYRR 0.1640
9 H9 0.0000 -2.0930 0.7550 H 1 PYRR 0.1960
10 H10 0.0000 -1.3564 -1.8283 H 1 PYRR 0.1640
@BOND
1 1 2 1
2 2 5 1
3 2 3 1
4 3 7 1
5 3 4 2
6 4 8 1
7 4 6 1
8 5 9 1
9 5 6 2
10 6 10 1
@SUBSTRUCTURE
1 PYRR 1
@COMMENT
COMMENT PYRROLE
@MOLECULE
AR07A
9 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 0.0000 0.0000 0.0000 O.3 1 FURA -0.1640
2 C2 0.0000 0.0000 1.3437 C.2 1 FURA -0.0630
3 C3 1.2516 0.0000 1.8195 C.2 1 FURA -0.1910
4 C4 2.1075 0.0000 0.6601 C.2 1 FURA -0.2020
5 C5 1.2842 0.0000 -0.3959 C.2 1 FURA -0.0620
6 H6 -0.9587 0.0000 1.8143 H 1 FURA 0.1750
7 H7 1.5462 0.0000 2.8484 H 1 FURA 0.1640
8 H8 3.1775 0.0000 0.6385 H 1 FURA 0.1680
9 H9 1.4515 0.0000 -1.4507 H 1 FURA 0.1760
@BOND
1 1 5 1
2 1 2 1
3 2 6 1
4 2 3 2
5 3 7 1
6 3 4 1
7 4 8 1
8 4 5 2
9 5 9 1
@SUBSTRUCTURE
1 FURA 1
@COMMENT
COMMENT FURAN
@MOLECULE
AR08A
9 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 0.0000 0.0000 0.0000 S.3 1 THIO 0.0560
2 C2 0.0000 0.0000 1.7257 C.2 1 THIO -0.3470
3 C3 1.7253 0.0000 -0.0387 C.2 1 THIO -0.3500
4 C4 1.2487 0.0000 2.2259 C.2 1 THIO -0.0690
5 C5 2.2533 0.0000 1.1985 C.2 1 THIO -0.0690
6 H6 -0.9237 0.0000 2.2676 H 1 THIO 0.2560
7 H7 2.2463 0.0000 -0.9742 H 1 THIO 0.2580
8 H8 1.4692 0.0000 3.2765 H 1 THIO 0.1330
9 H9 3.3086 0.0000 1.3954 H 1 THIO 0.1330
@BOND
1 1 3 1
2 1 2 1
3 2 6 1
4 2 4 2
5 3 7 1
6 3 5 2
7 4 8 1
8 4 5 1
9 5 9 1
@SUBSTRUCTURE
1 THIO 1
@COMMENT
COMMENT THIOPHENE
@MOLECULE
AR09A
9 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 0.0000 N.3 1 IMIZ -0.2050
2 C2 0.0000 0.0000 1.3494 C.2 1 IMIZ 0.1930
3 N3 1.1934 0.0000 1.8363 N.2 1 IMIZ -0.5440
4 C4 2.0291 0.0000 0.7487 C.2 1 IMIZ 0.1800
5 C5 1.3133 0.0000 -0.3963 C.2 1 IMIZ -0.3850
6 H6 -0.7988 0.0000 -0.5902 H 1 IMIZ 0.3130
7 H7 -0.9062 0.0000 1.9200 H 1 IMIZ 0.1160
8 H8 3.0929 0.0000 0.8631 H 1 IMIZ 0.1010
9 H9 1.6007 0.0000 -1.4254 H 1 IMIZ 0.2290
@BOND
1 1 6 1
2 1 5 1
3 1 2 am
4 2 7 1
5 2 3 2
6 3 4 1
7 4 8 1
8 4 5 2
9 5 9 1
@SUBSTRUCTURE
1 IMIZ 1
@COMMENT
COMMENT IMIDAZOLE
@MOLECULE
AR21A
12 12 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 PYRI 0.0120
2 C2 0.0000 0.0000 1.3765 C.2 1 PYRI -0.2590
3 C3 2.3700 0.0000 1.3289 C.2 1 PYRI -0.2620
4 C4 2.3147 -0.0002 -0.0464 C.2 1 PYRI 0.0090
5 N5 1.1437 0.0000 -0.6984 N.2 1 PYRI 0.3160
6 C6 1.1993 0.0001 2.0666 C.2 1 PYRI -0.0550
7 H7 -0.8817 0.0001 -0.6056 H 1 PYRI 0.1520
8 H8 -0.9418 0.0002 1.8919 H 1 PYRI 0.1860
9 H9 3.3318 0.0002 1.8060 H 1 PYRI 0.1870
10 H10 3.1714 -0.0003 -0.6870 H 1 PYRI 0.1540
11 H11 1.2209 0.0002 3.1399 H 1 PYRI 0.1510
12 O1 1.1182 0.0000 -1.9733 O.3 1 PYRI -0.5910
@BOND
1 1 2 2
2 1 5 1
3 1 7 1
4 2 6 1
5 2 8 1
6 3 4 1
7 3 6 2
8 3 9 1
9 4 5 2
10 4 10 1
11 5 12 1
12 6 11 1
@SUBSTRUCTURE
1 PYRI 1
@COMMENT
COMMENT PYRIDINE N-OXIDE
@MOLECULE
AR25A
16 17 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 INDW 0.3249
2 C2 0.0000 0.0000 1.4008 C.2 1 INDW -0.0353
3 C3 1.3811 0.0000 1.8149 C.2 1 INDW -0.2722
4 C4 2.1239 0.0001 0.6901 C.2 1 INDW 0.0668
5 N5 1.3070 0.0006 -0.4129 N.3 1 INDW -0.8290
6 C6 -1.2223 0.0000 2.0811 C.2 1 INDW -0.2000
7 C7 -2.3904 -0.0004 1.3566 C.2 1 INDW -0.2231
8 C8 -2.3673 -0.0009 -0.0475 C.2 1 INDW -0.2107
9 C9 -1.1807 -0.0006 -0.7418 C.2 1 INDW -0.2181
10 H10 1.7543 0.0001 2.8186 H 1 INDW 0.2045
11 H11 3.1882 0.0000 0.5739 H 1 INDW 0.2155
12 H12 1.6162 -0.0005 -1.3558 H 1 INDW 0.3906
13 H13 -1.2466 0.0003 3.1567 H 1 INDW 0.2016
14 H14 -3.3373 -0.0004 1.8664 H 1 INDW 0.1919
15 H15 -3.2966 -0.0013 -0.5889 H 1 INDW 0.1944
16 H16 -1.1655 -0.0006 -1.8177 H 1 INDW 0.1981
@BOND
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 1 1
6 2 6 1
7 6 7 2
8 7 8 1
9 8 9 2
10 9 1 1
11 10 3 1
12 11 4 1
13 12 5 1
14 13 6 1
15 14 7 1
16 15 8 1
17 16 9 1
@SUBSTRUCTURE
1 INDW 1
@COMMENT
COMMENT INDOLE
@MOLECULE
CA02A
8 7 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 ETHI -0.5665
2 C2 0.0000 0.0000 1.5019 C.2 1 ETHI 0.7390
3 O3 1.2365 0.0000 1.9976 O.3 1 ETHI -0.7139
4 O4 -0.9628 0.0000 2.1962 O.2 1 ETHI -0.5549
5 H5 0.5256 0.8750 -0.3645 H 1 ETHI 0.2085
6 H6 0.5256 -0.8750 -0.3646 H 1 ETHI 0.2086
7 H7 -1.0170 0.0000 -0.3618 H 1 ETHI 0.2117
8 H8 1.1744 0.0000 2.9479 H 1 ETHI 0.4676
@BOND
1 1 2 1
2 2 3 1
3 2 4 2
4 5 1 1
5 6 1 1
6 7 1 1
7 8 3 1
@SUBSTRUCTURE
1 ETHI 1
@COMMENT
COMMENT CIS-ETHANOIC ACID
@MOLECULE
CA08A
8 7 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.5390
2 C2 0.0000 0.0000 1.3045 C.2 1 CA08 0.6240
3 C3 1.4032 0.0000 1.9292 C.2 1 CA08 0.6220
4 O4 1.4032 0.0000 3.2337 O.3 1 CA08 -0.5380
5 O5 2.3668 0.0000 1.2423 O.2 1 CA08 -0.4990
6 O6 -0.9636 0.0000 1.9914 O.2 1 CA08 -0.4990
7 H7 0.8977 0.0000 -0.3267 H 1 CA08 0.4150
8 H8 0.5056 0.0000 3.5604 H 1 CA08 0.4140
@BOND
1 1 2 1
2 1 7 1
3 2 3 1
4 2 6 2
5 3 4 1
6 3 5 2
7 4 8 1
@SUBSTRUCTURE
1 CA08 1
@COMMENT
COMMENT OXALIC ACID
@MOLECULE
CA08B
8 7 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 0.0000 0.0000 0.0000 O.3 1 CA08 -0.6650
2 C2 0.0000 0.0000 1.3151 C.2 1 CA08 0.6917
3 C3 1.4293 0.0000 1.8670 C.2 1 CA08 0.6917
4 O4 1.4402 -0.2716 3.1537 O.3 1 CA08 -0.6649
5 O5 2.3820 0.2273 1.2083 O.2 1 CA08 -0.5045
6 O6 -0.9621 0.0097 1.9986 O.2 1 CA08 -0.5045
7 H7 -0.9032 0.0137 -0.3032 H 1 CA08 0.4778
8 H8 2.3420 -0.2490 3.4604 H 1 CA08 0.4778
@BOND
1 1 2 1
2 1 7 1
3 2 3 1
4 2 6 2
5 3 4 1
6 3 5 2
7 4 8 1
@SUBSTRUCTURE
1 CA08 1
@COMMENT
COMMENT cis,cis-OXALIC ACID
@MOLECULE
CE01A
8 7 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 MEFR 0.5563
2 O2 0.0000 0.0000 1.3165 O.3 1 MEFR -0.6031
3 C3 1.2662 0.0000 1.9574 C.3 1 MEFR -0.1810
4 O4 0.9608 -0.0001 -0.6910 O.2 1 MEFR -0.5311
5 H5 -1.0186 -0.0001 -0.3726 H 1 MEFR 0.1900
6 H6 1.8280 -0.8810 1.6825 H 1 MEFR 0.1891
7 H7 1.8266 0.8822 1.6838 H 1 MEFR 0.1892
8 H8 1.0605 -0.0009 3.0159 H 1 MEFR 0.1908
@BOND
1 1 2 1
2 2 3 1
3 1 4 2
4 5 1 1
5 6 3 1
6 7 3 1
7 8 3 1
@SUBSTRUCTURE
1 MEFR 1
@COMMENT
COMMENT CIS-METHYL FORMATE
@MOLECULE
CO01A
4 3 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 FORM 0.4540
2 O2 0.0000 0.0000 1.1843 O.2 1 FORM -0.4640
3 H3 0.9242 0.0000 -0.5811 H 1 FORM 0.0040
4 H4 -0.9241 0.0001 -0.5811 H 1 FORM 0.0040
@BOND
1 1 4 1
2 1 3 1
3 1 2 2
@SUBSTRUCTURE
1 FORM 1
@COMMENT
COMMENT FORMALDEHYDE
@MOLECULE
CO04A
10 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 ACET 0.0160
2 C2 0.0000 0.0000 1.5139 C.2 1 ACET 0.4960
3 C3 1.3533 0.0000 2.1924 C.3 1 ACET 0.0150
4 O4 -1.0144 0.0000 2.1400 O.2 1 ACET -0.5290
5 H5 0.5211 -0.8751 -0.3777 H 1 ACET 0.0000
6 H6 -1.0173 0.0011 -0.3657 H 1 ACET 0.0000
7 H7 0.5230 0.8738 -0.3779 H 1 ACET 0.0000
8 H8 1.9241 0.8756 1.8967 H 1 ACET 0.0000
9 H9 1.2242 -0.0019 3.2657 H 1 ACET 0.0000
10 H10 1.9260 -0.8733 1.8936 H 1 ACET 0.0000
@BOND
1 1 7 1
2 1 6 1
3 1 5 1
4 1 2 1
5 2 4 2
6 2 3 1
7 3 10 1
8 3 9 1
9 3 8 1
@SUBSTRUCTURE
1 ACET 1
@COMMENT
COMMENT ACETONE
@MOLECULE
HL01A
5 4 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.7552 0.0618 -0.0007 C.3 1 CH3F 0.3030
2 F2 -0.6022 -0.0571 -0.0727 F 1 CH3F -0.3030
3 H3 1.1421 0.3003 -0.9824 H 1 CH3F 0.0000
4 H4 1.1748 -0.8746 0.3419 H 1 CH3F 0.0000
5 H5 1.0049 0.8523 0.6944 H 1 CH3F 0.0000
@BOND
1 1 5 1
2 1 4 1
3 1 3 1
4 1 2 1
@SUBSTRUCTURE
1 CH3F 1
@COMMENT
COMMENT FLUOROMETHANE
@MOLECULE
HL10A
11 10 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 HL10 0.0060
2 C2 0.0000 0.0000 1.5296 C.3 1 HL10 0.0350
3 C3 1.4181 0.0000 2.0783 C.3 1 HL10 0.2320
4 CL1 1.4365 0.0000 3.8763 CL 1 HL10 -0.2750
5 H1 0.5017 0.8779 -0.3962 H 1 HL10 0.0000
6 H2 0.5016 -0.8779 -0.3962 H 1 HL10 0.0000
7 H3 -1.0153 0.0000 -0.3813 H 1 HL10 0.0000
8 H4 -0.5265 0.8719 1.9025 H 1 HL10 0.0000
9 H5 -0.5265 -0.8719 1.9026 H 1 HL10 0.0000
10 H6 1.9648 -0.8782 1.7695 H 1 HL10 0.0000
11 H7 1.9648 0.8782 1.7695 H 1 HL10 0.0000
@BOND
1 1 7 1
2 1 6 1
3 1 5 1
4 1 2 1
5 2 9 1
6 2 8 1
7 2 3 1
8 3 11 1
9 3 10 1
10 3 4 1
@SUBSTRUCTURE
1 HL10 1
@COMMENT
COMMENT CHLOROETHANE, ANTI
@MOLECULE
IM01B
7 6 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 0.0000 N.3 1 IM01 -0.9100
2 C2 0.0000 0.0000 1.3706 C.2 1 IM01 0.5250
3 N3 1.0568 0.0000 2.0475 N.2 1 IM01 -0.7890
4 H4 0.8578 -0.0631 3.0276 H 1 IM01 0.3380
5 H5 0.8805 0.2208 -0.4144 H 1 IM01 0.4080
6 H6 -0.7821 0.4181 -0.4522 H 1 IM01 0.3770
7 H7 -0.9974 -0.0394 1.7928 H 1 IM01 0.0500
@BOND
1 1 6 1
2 1 5 1
3 1 2 am
4 2 7 1
5 2 3 2
6 3 4 1
@SUBSTRUCTURE
1 IM01 1
@COMMENT
COMMENT FORMAMIDINE, H-N=C-N ANTI, N-PUCKERED
@MOLECULE
IM03A
5 4 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 1.0062 N.2 1 IM03 -0.7400
2 C2 1.1634 0.0000 1.4646 C.2 1 IM03 0.2790
3 H3 0.0000 0.0000 0.0000 H 1 IM03 0.3890
4 H4 2.0641 0.0000 0.8614 H 1 IM03 0.0140
5 H5 1.3090 0.0000 2.5342 H 1 IM03 0.0570
@BOND
1 1 3 1
2 1 2 2
3 2 5 1
4 2 4 1
@SUBSTRUCTURE
1 IM03 1
@COMMENT
COMMENT FORMALDEHYDEIMINE
@MOLECULE
IM05A
9 8 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 0.0000 N.3 1 IM05 -1.0400
2 C2 0.0000 0.0000 1.3872 C.2 1 IM05 0.9930
3 N3 1.0013 0.0000 2.1516 N.2 1 IM05 -0.9670
4 N4 -1.2829 -0.0093 1.9071 N.3 1 IM05 -1.0450
5 H5 0.8829 0.1979 -0.4182 H 1 IM05 0.3960
6 H6 -0.7384 0.5300 -0.4124 H 1 IM05 0.4270
7 H7 1.8622 0.1043 1.6482 H 1 IM05 0.3850
8 H8 -1.2751 -0.1589 2.8937 H 1 IM05 0.4310
9 H9 -1.9118 -0.6263 1.4371 H 1 IM05 0.4190
@BOND
1 1 6 1
2 1 5 1
3 1 2 am
4 2 4 am
5 2 3 2
6 3 7 1
7 4 9 1
8 4 8 1
@SUBSTRUCTURE
1 IM05 1
@COMMENT
COMMENT GUANIDINE, N-PUCKERED
@MOLECULE
NC02A
8 7 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 NC02 0.3640
2 N2 0.0000 0.0000 1.5074 N.3 1 NC02 -0.1830
3 H3 1.0244 0.0000 -0.3357 H 1 NC02 0.0000
4 H4 -0.5122 -0.8872 -0.3357 H 1 NC02 0.0000
5 H5 -0.5122 0.8872 -0.3357 H 1 NC02 0.0000
6 H6 0.4703 0.8145 1.8795 H 1 NC02 0.2730
7 H7 -0.9405 0.0000 1.8795 H 1 NC02 0.2730
8 H8 0.4703 -0.8145 1.8795 H 1 NC02 0.2730
@BOND
1 1 5 1
2 1 4 1
3 1 3 1
4 1 2 1
5 2 8 1
6 2 7 1
7 2 6 1
@SUBSTRUCTURE
1 NC02 1
@COMMENT
COMMENT N-METHYLAMINE CATION
@MOLECULE
NC06A
10 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 NC06 1.1770
2 N2 0.0000 0.0000 1.3216 N.2 1 NC06 -1.0590
3 N3 1.1445 0.0000 -0.6608 N.3 1 NC06 -1.0650
4 N4 -1.1445 0.0000 -0.6608 N.3 1 NC06 -1.0650
5 H5 0.8487 0.0000 1.8440 H 1 NC06 0.5000
6 H6 -0.8487 0.0000 1.8440 H 1 NC06 0.5000
7 H7 2.0212 0.0000 -0.1870 H 1 NC06 0.5020
8 H8 1.1726 0.0000 -1.6569 H 1 NC06 0.5020
9 H9 -2.0212 0.0000 -0.1870 H 1 NC06 0.5020
10 H10 -1.1726 0.0000 -1.6569 H 1 NC06 0.5020
@BOND
1 1 4 am
2 1 3 am
3 1 2 2
4 2 6 1
5 2 5 1
6 3 8 1
7 3 7 1
8 4 10 1
9 4 9 1
@SUBSTRUCTURE
1 NC06 1
@COMMENT
COMMENT GUANIDINE CATION
@MOLECULE
NC08A
8 7 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 0.0000 N.2 1 NC08 -0.8890
2 C2 0.0000 0.0000 1.2991 C.2 1 NC08 0.6840
3 N3 1.0616 0.0000 2.0480 N.3 1 NC08 -0.8920
4 H4 -0.8621 0.0000 -0.5044 H 1 NC08 0.4690
5 H5 0.8397 0.0000 -0.5438 H 1 NC08 0.4970
6 H6 -0.9535 0.0000 1.7934 H 1 NC08 0.1600
7 H7 1.9900 0.0000 1.6753 H 1 NC08 0.4990
8 H8 0.9768 0.0000 3.0433 H 1 NC08 0.4700
@BOND
1 1 5 1
2 1 4 1
3 1 2 2
4 2 6 1
5 2 3 am
6 3 8 1
7 3 7 1
@SUBSTRUCTURE
1 NC08 1
@COMMENT
COMMENT FORMAMIDINE CATION
@MOLECULE
NC12A
10 10 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -1.0620 0.0000 1.8414 N.3 1 IMID -0.1520
2 C2 0.0000 0.0000 1.0693 C.2 1 IMID 0.0620
3 N3 1.0620 0.0000 1.8414 N.2 1 IMID -0.1520
4 C4 0.6700 0.0000 3.1661 C.2 1 IMID -0.1410
5 C5 -0.6700 0.0000 3.1661 C.2 1 IMID -0.1410
6 H6 -2.0057 0.0000 1.5116 H 1 IMID 0.3780
7 H7 -1.3748 0.0000 3.9679 H 1 IMID 0.2610
8 H8 1.3748 0.0000 3.9679 H 1 IMID 0.2610
9 H9 2.0057 0.0000 1.5116 H 1 IMID 0.3780
10 H10 0.0000 0.0000 0.0000 H 1 IMID 0.2440
@BOND
1 1 6 1
2 1 5 1
3 1 2 am
4 2 10 1
5 2 3 2
6 3 9 1
7 3 4 1
8 4 8 1
9 4 5 2
10 5 7 1
@SUBSTRUCTURE
1 IMID 1
@COMMENT
COMMENT IMIDAZOLE CATION
@MOLECULE
NC13A
6 5 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 0.0000 N.2 1 NC13 -0.5380
2 C2 0.0000 0.0000 1.2634 C.2 1 NC13 0.2570
3 H3 0.8539 0.0000 -0.5311 H 1 NC13 0.4390
4 H4 0.9323 0.0000 1.7978 H 1 NC13 0.2000
5 H5 -0.9323 0.0000 1.7978 H 1 NC13 0.2000
6 H6 -0.8539 0.0000 -0.5311 H 1 NC13 0.4390
@BOND
1 1 2 2
2 1 3 1
3 1 6 1
4 2 4 1
5 2 5 1
@SUBSTRUCTURE
1 NC13 1
@COMMENT
COMMENT FORMALDEHYDEIMINE CATION
@MOLECULE
NH01A
7 6 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 METH 0.2250
2 N2 0.0000 0.0000 1.4533 N.3 1 METH -0.9010
3 H3 0.9905 0.0000 -0.4573 H 1 METH 0.0000
4 H4 -0.5326 -0.8739 -0.3573 H 1 METH 0.0000
5 H5 -0.5330 0.8739 -0.3566 H 1 METH 0.0000
6 H6 0.4804 -0.8045 1.8066 H 1 METH 0.3370
7 H7 0.4811 0.8040 1.8067 H 1 METH 0.3370
@BOND
1 1 5 1
2 1 4 1
3 1 3 1
4 1 2 1
5 2 7 1
6 2 6 1
@SUBSTRUCTURE
1 METH 1
@COMMENT
COMMENT METHYLAMINE
@MOLECULE
NH10A
4 3 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 0.0000 N.3 1 NH3 -1.0980
2 H2 0.0000 0.0000 1.0025 H 1 NH3 0.3660
3 H3 0.9579 0.0000 -0.2957 H 1 NH3 0.3660
4 H4 -0.4003 -0.8703 -0.2957 H 1 NH3 0.3650
@BOND
1 1 4 1
2 1 3 1
3 1 2 1
@SUBSTRUCTURE
1 NH3 1
@COMMENT
COMMENT AMMONIA
@MOLECULE
NH13A
8 7 1 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 0.0000 0.0000 0.0000 N.3 1 VINL -0.8840
2 C2 0.0000 0.0000 1.3933 C.2 1 VINL 0.2680
3 C3 1.0603 0.0000 2.1825 C.2 1 VINL -0.7600
4 H4 -0.7464 -0.5213 -0.4081 H 1 VINL 0.3660
5 H5 0.8749 -0.2550 -0.4084 H 1 VINL 0.3860
6 H6 -0.9875 0.0566 1.8185 H 1 VINL 0.1260
7 H7 0.9479 0.0738 3.2473 H 1 VINL 0.2210
8 H8 2.0635 -0.0484 1.7943 H 1 VINL 0.2750
@BOND
1 1 5 1
2 1 4 1
3 1 2 1
4 2 6 1
5 2 3 2
6 3 8 1
7 3 7 1
@SUBSTRUCTURE
1 VINL 1
@COMMENT
COMMENT VINYLAMINE
@MOLECULE
NH14A
14 14 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 ANIL 0.4960
2 C2 0.0000 0.0000 1.3925 C.2 1 ANIL -0.3660
3 C3 1.1934 0.0000 2.0923 C.2 1 ANIL -0.0700
4 C4 2.4081 0.0001 1.4259 C.2 1 ANIL -0.2460
5 C5 2.4084 0.0025 0.0404 C.2 1 ANIL -0.0450
6 C6 1.2210 -0.0021 -0.6696 C.2 1 ANIL -0.3930
7 N7 -1.2016 0.0495 -0.7115 N.3 1 ANIL -0.9070
8 H8 -0.9362 0.0066 1.9241 H 1 ANIL 0.1840
9 H9 1.1707 0.0007 3.1680 H 1 ANIL 0.1400
10 H10 3.3330 0.0011 1.9735 H 1 ANIL 0.1490
11 H11 3.3407 0.0036 -0.4967 H 1 ANIL 0.1330
12 H12 1.2370 0.0063 -1.7460 H 1 ANIL 0.1920
13 H13 -1.9837 -0.3289 -0.2215 H 1 ANIL 0.3650
14 H14 -1.1479 -0.3283 -1.6330 H 1 ANIL 0.3670
@BOND
1 1 7 1
2 1 6 2
3 1 2 1
4 2 8 1
5 2 3 2
6 3 9 1
7 3 4 1
8 4 10 1
9 4 5 2
10 5 11 1
11 5 6 1
12 6 12 1
13 7 14 1
14 7 13 1
@SUBSTRUCTURE
1 ANIL 1
@COMMENT
COMMENT ANILINE, N-PUCKERED
@MOLECULE
NH20A
14 13 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 NH20 0.0820
2 N1 0.0000 0.0000 1.4700 N.3 1 NH20 0.5280
3 C3 1.3691 0.0000 2.0321 C.3 1 NH20 0.0290
4 C4 1.3281 -0.0861 3.5470 C.3 1 NH20 0.0360
5 O1 -0.7128 1.0662 1.9277 O.3 1 NH20 -0.7120
6 H2 -0.4482 -0.8536 1.7725 H 1 NH20 0.0340
7 H1 0.5281 -0.8610 -0.3952 H 1 NH20 0.0000
8 H3 -1.0304 -0.0030 -0.3181 H 1 NH20 0.0000
9 H4 0.4681 0.9173 -0.3213 H 1 NH20 0.0000
10 H5 1.9258 -0.8280 1.6025 H 1 NH20 0.0000
11 H6 1.8122 0.9307 1.7085 H 1 NH20 0.0000
12 H7 2.3364 -0.0412 3.9445 H 1 NH20 0.0000
13 H8 0.7464 0.7324 3.9425 H 1 NH20 0.0000
14 H9 0.8841 -1.0221 3.8759 H 1 NH20 0.0000
@BOND
1 1 2 1
2 1 7 1
3 1 8 1
4 1 9 1
5 2 3 1
6 2 5 1
7 2 6 1
8 3 4 1
9 3 10 1
10 3 11 1
11 4 12 1
12 4 13 1
13 4 14 1
@SUBSTRUCTURE
1 NH20 1
@COMMENT
COMMENT METHYLETHYLAMINE OXIDE, CNCC ANTI
@MOLECULE
NH21A
14 13 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 NH21 0.2210
2 N1 0.0000 0.0000 1.4475 N.3 1 NH21 -0.4160
3 C3 1.3427 0.0000 2.0030 C.3 1 NH21 0.2480
4 C4 1.3307 0.1241 3.5190 C.3 1 NH21 -0.0120
5 O1 -0.6100 -1.2040 1.8434 O.3 1 NH21 -0.4690
6 H1 0.5352 -0.8539 -0.4130 H 1 NH21 0.0000
7 H2 -1.0223 -0.0269 -0.3528 H 1 NH21 0.0000
8 H3 0.4632 0.9147 -0.3505 H 1 NH21 0.0000
9 H4 1.8790 -0.9000 1.7010 H 1 NH21 0.0000
10 H5 1.8584 0.8514 1.5713 H 1 NH21 0.0000
11 H6 2.3459 0.1747 3.9005 H 1 NH21 0.0000
12 H7 0.8066 1.0241 3.8234 H 1 NH21 0.0000
13 H8 0.8442 -0.7298 3.9742 H 1 NH21 0.0000
14 H9 -1.3772 -0.9353 2.3292 H 1 NH21 0.4280
@BOND
1 1 8 1
2 1 7 1
3 1 6 1
4 1 2 1
5 2 5 1
6 2 3 1
7 3 10 1
8 3 9 1
9 3 4 1
10 4 13 1
11 4 12 1
12 4 11 1
13 5 14 1
@SUBSTRUCTURE
1 NH21 1
@COMMENT
COMMENT METHYLETHYLHYDROXYLAMINE, CNCC ANTI
@MOLECULE
OH01A
6 5 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.3 1 METH 0.2450
2 O2 0.0000 0.0000 1.3996 O.3 1 METH -0.6220
3 H3 1.0328 0.0000 -0.3193 H 1 METH 0.0000
4 H4 -0.4853 -0.8836 -0.4080 H 1 METH 0.0000
5 H5 -0.4852 0.8835 -0.4081 H 1 METH 0.0000
6 H6 -0.8923 0.0035 1.7146 H 1 METH 0.3760
@BOND
1 1 5 1
2 1 4 1
3 1 3 1
4 1 2 1
5 2 6 1
@SUBSTRUCTURE
1 METH 1
@COMMENT
COMMENT METHANOL
@MOLECULE
OH08A
13 13 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 PHEN 0.4950
2 C2 1.3855 0.0000 0.0000 C.2 1 PHEN -0.3970
3 C3 -0.6967 1.2011 0.0000 C.2 1 PHEN -0.3330
4 O4 -0.7251 -1.1405 0.0000 O.3 1 PHEN -0.6480
5 C5 2.0725 1.2048 0.0000 C.2 1 PHEN -0.0640
6 H6 1.9260 -0.9321 0.0000 H 1 PHEN 0.1730
7 C7 0.0005 2.3934 0.0000 C.2 1 PHEN -0.0690
8 H8 -1.7709 1.1789 0.0000 H 1 PHEN 0.1950
9 H9 -0.1629 -1.8970 0.0000 H 1 PHEN 0.4470
10 C10 1.3888 2.4064 0.0000 C.2 1 PHEN -0.2420
11 H11 3.1484 1.1961 0.0000 H 1 PHEN 0.1480
12 H12 -0.5443 3.3212 0.0000 H 1 PHEN 0.1410
13 H13 1.9247 3.3382 0.0000 H 1 PHEN 0.1530
@BOND
1 1 4 1
2 1 3 2
3 1 2 1
4 2 6 1
5 2 5 2
6 3 8 1
7 3 7 1
8 4 9 1
9 5 11 1
10 5 10 1
11 7 12 1
12 7 10 2
13 10 13 1
@SUBSTRUCTURE
1 PHEN 1
@COMMENT
COMMENT PHENOL
@MOLECULE
OH09A
3 2 1 0 0
SMALL
USER_CHARGES
@ATOM
1 O1 0.0000 0.0000 0.0000 O.3 1 H2O -0.8687
2 H2 0.0000 0.0000 0.9473 H 1 H2O 0.4344
3 H3 0.9129 0.0000 -0.2532 H 1 H2O 0.4344
@BOND
1 1 3 1
2 1 2 1
@SUBSTRUCTURE
1 H2O 1
@COMMENT
COMMENT WATER
@MOLECULE
OH10A
7 6 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 VINL -0.6810
2 C2 0.0000 0.0000 1.3149 C.2 1 VINL 0.2290
3 O3 1.1394 0.0000 2.0461 O.3 1 VINL -0.5750
4 H4 -0.9284 0.0002 -0.5378 H 1 VINL 0.2160
5 H5 0.9168 0.0012 -0.5599 H 1 VINL 0.2780
6 H6 -0.9161 -0.0012 1.8812 H 1 VINL 0.0990
7 H7 0.9429 0.0007 2.9704 H 1 VINL 0.4330
@BOND
1 1 5 1
2 1 4 1
3 1 2 2
4 2 6 1
5 2 3 1
6 3 7 1
@SUBSTRUCTURE
1 VINL 1
@COMMENT
COMMENT trans-VINYL ALCOHOL
@MOLECULE
OR02B
10 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 MEOX -0.5740
2 C2 0.0000 0.0000 1.3156 C.2 1 MEOX 0.1190
3 O3 1.1330 0.0000 2.0470 O.3 1 MEOX -0.3370
4 C4 1.0124 0.4436 3.3689 C.3 1 MEOX 0.2550
5 H5 -0.9273 -0.0426 -0.5383 H 1 MEOX 0.2010
6 H6 0.9163 0.0281 -0.5598 H 1 MEOX 0.2230
7 H7 -0.9151 -0.0269 1.8856 H 1 MEOX 0.1120
8 H8 0.7220 1.4890 3.4096 H 1 MEOX 0.0000
9 H9 0.2851 -0.1484 3.9177 H 1 MEOX 0.0000
10 H10 1.9815 0.3268 3.8307 H 1 MEOX 0.0000
@BOND
1 1 2 2
2 2 3 1
3 3 4 1
4 5 1 1
5 6 1 1
6 7 2 1
7 8 4 1
8 9 4 1
9 10 4 1
@SUBSTRUCTURE
1 MEOX 1
@COMMENT
COMMENT SKEW-METHYL VINYL ETHER
@MOLECULE
OR06A
9 8 1 0 0
SMALL
USER_CHARGES
@ATOM
1 H1 0.0000 0.0000 0.0000 H 1 DIME 0.0000
2 C2 0.0000 0.0000 1.0889 C.3 1 DIME 0.2130
3 H3 1.0231 0.0000 1.4388 H 1 DIME 0.0000
4 H4 -0.4901 -0.9097 1.4325 H 1 DIME 0.0000
5 O5 -0.6198 1.1365 1.5986 O.3 1 DIME -0.4280
6 C6 -1.9535 1.2643 1.2243 C.3 1 DIME 0.2140
7 H7 -2.0596 1.3328 0.1427 H 1 DIME 0.0000
8 H8 -2.5489 0.4229 1.5754 H 1 DIME 0.0000
9 H9 -2.3340 2.1725 1.6710 H 1 DIME 0.0000
@BOND
1 1 2 1
2 2 5 1
3 2 4 1
4 2 3 1
5 5 6 1
6 6 9 1
7 6 8 1
8 6 7 1
@SUBSTRUCTURE
1 DIME 1
@COMMENT
COMMENT DIMETHYL ETHER
@MOLECULE
SR01A
3 2 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 0.0000 0.0000 0.0000 S.3 1 RS01 -0.3430
2 H2 0.0000 0.0000 1.3264 H 1 RS01 0.1710
3 H3 1.3225 0.0000 -0.1011 H 1 RS01 0.1720
@BOND
1 1 2 1
2 1 3 1
@SUBSTRUCTURE
1 RS01 1
@COMMENT
COMMENT HYDROGEN SULFIDE
@MOLECULE
SR03A
9 8 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 0.0000 0.0000 0.0000 S.3 1 SR03 -0.3370
2 C2 0.0000 0.0000 1.8086 C.3 1 SR03 0.1670
3 C3 1.7810 0.0000 -0.3147 C.3 1 SR03 0.1680
4 H4 -1.0322 0.0000 2.1337 H 1 SR03 0.0000
5 H5 0.4876 0.8844 2.1995 H 1 SR03 0.0000
6 H6 0.4876 -0.8844 2.1995 H 1 SR03 0.0000
7 H7 1.9216 0.0000 -1.3877 H 1 SR03 0.0000
8 H8 2.2508 -0.8844 0.0975 H 1 SR03 0.0000
9 H9 2.2508 0.8844 0.0975 H 1 SR03 0.0000
@BOND
1 1 2 1
2 1 3 1
3 2 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1
@SUBSTRUCTURE
1 SR03 1
@COMMENT
COMMENT DIMETHYL SULFIDE
@MOLECULE
SR06A
10 9 1 0 0
SMALL
USER_CHARGES
@ATOM
1 S1 0.0021 1.0339 -0.4840 S.3 1 MESS -0.1950
2 S2 -0.0021 -1.0339 -0.4840 S.3 1 MESS -0.1950
3 C3 1.2370 1.4288 0.7971 C.3 1 MESS 0.1950
4 C4 -1.2370 -1.4288 0.7971 C.3 1 MESS 0.1950
5 H5 -1.3272 -2.5083 0.8138 H 1 MESS 0.0000
6 H6 -2.1932 -0.9922 0.5484 H 1 MESS 0.0000
7 H7 -0.9142 -1.0859 1.7700 H 1 MESS 0.0000
8 H8 1.3272 2.5083 0.8138 H 1 MESS 0.0000
9 H9 2.1932 0.9922 0.5484 H 1 MESS 0.0000
10 H10 0.9142 1.0859 1.7700 H 1 MESS 0.0000
@BOND
1 1 3 1
2 1 2 1
3 2 4 1
4 3 8 1
5 3 9 1
6 3 10 1
7 4 5 1
8 4 6 1
9 4 7 1
@SUBSTRUCTURE
1 MESS 1
@COMMENT
COMMENT METHYL DISULFIDE
@MOLECULE
SR07A
13 13 1 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0000 0.0000 0.0000 C.2 1 SR07 -0.1710
2 C2 0.0000 0.0000 1.3888 C.2 1 SR07 0.2830
3 C3 1.2068 0.0000 -0.6871 C.2 1 SR07 0.2460
4 S1 -1.5487 -0.0662 -0.9004 S.3 1 SR07 -0.2490
5 C5 1.1984 0.0181 2.0839 C.2 1 SR07 -0.4200
6 H6 -0.9334 -0.0150 1.9201 H 1 SR07 0.0010
7 C7 2.4039 0.0181 0.0103 C.2 1 SR07 -0.3940
8 H8 1.2068 -0.0152 -1.7611 H 1 SR07 0.0150
9 H9 -1.7536 1.2407 -1.0199 H 1 SR07 0.1620
10 C10 2.4008 0.0286 1.3957 C.2 1 SR07 -0.0390
11 H11 1.1911 0.0208 3.1591 H 1 SR07 0.2070
12 H12 3.3347 0.0152 -0.5279 H 1 SR07 0.2010
13 H13 3.3303 0.0448 1.9361 H 1 SR07 0.1550
@BOND
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 2
5 2 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 10 1
10 5 11 1
11 7 10 2
12 7 12 1
13 10 13 1
@SUBSTRUCTURE
1 SR07 1
@COMMENT
COMMENT THIOPHENOL, NONPLANAR
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