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molecules
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Brcats.o,
Brcats.o.html,
Brcats.pcm,
Brcats.pcm.html,
Brcats.s,
Brcats.s.html,
Clcats.o,
Clcats.o.html,
Clcats.pcm,
Clcats.pcm.html,
Clcats.s,
Clcats.s.html,
Facts.o,
Fcats.o,
Fcats.o.html,
Fcats.pcm,
Fcats.pcm.html,
Fcats.s,
Fcats.s.html,
Icats.o,
Icats.o.html,
Icats.pcm,
Icats.pcm.html,
Icats.s,
Icats.s.html,
Osborn.o,
Osborn.o.html,
Osborn.pcm,
Osborn.pcm.html,
Osborn.s,
Osborn.s.html,
Osbron.pcm,
Scats.pcm,
Scats.pcm.html,
Sicats.pcm,
Sicats.pcm.html,
addukt.min.pcm,
addukt.min.pcm.html,
addukt.pcm,
addukt.pcm.html,
addukt.xra,
addukt.xra.html,
cats.o,
cats.o.html,
cats.pcm,
cats.pcm.html,
cats.s,
cats.s.html,
collision.pcm,
collision.pcm.html,
core,
dimer.corr.pcm,
dimer.corr.pcm.html,
dimer.hard.pcm,
dimer.hard.pcm.html,
dimer.pcm,
dimer.pcm.html,
dimer.xra,
dimer.xra.html,
ethyl.PCM,
ethyl.PCM.html,
ethyl.XRA,
ethyl.XRA.html,
ethyl.abi,
ethyl.abi.html,
ethyl.pcm,
ethyl.pcm.html,
ethylH.pcm,
ethylH.pcm.html,
ethylHc.PCM,
ethylHc.PCM.html,
methyl.PCM,
methyl.PCM.html,
methyl.XRA,
methyl.XRA.html,
methyl.abi,
methyl.abi.html,
methyl.pcm,
methyl.pcm.html,
methylH.pcm,
methylH.pcm.html,
prop.o,
prop.o.html,
prop.pcm,
prop.pcm.html,
prop.s,
prop.s.html,
propyl.PCM,
propyl.PCM.html,
propyl.XRA,
propyl.XRA.html,
propyl.abi,
propyl.abi.html,
propyl.pcm,
propyl.pcm.html,
propylH.pcm,
propylH.pcm.html,
propylHc.PCM,
propylHc.PCM.html,
soft.build.pcm,
soft.build.pcm.html
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The text file is also avilable here
{PCM XRAY of Dimer
NA 108
SS 1Dimer structure of C
FL EINT4 UV1
AT 1,31:6.65050,8.73100,9.68390 B 4,1 10,1 16,2 2,1 3,1
AT 2,34:6.87108,8.95778,7.10823 B 1,1
AT 3,13:7.06211,8.45886,12.18472 B 1,1
AT 4,35:6.98607,6.91676,9.57746 B 1,1 5,1 41,1 42,1
AT 5,1:7.84535,5.87356,9.99148 B 4,1 6,1 43,1 44,1
AT 6,1:7.15258,4.58092,10.22807 B 5,1 7,1 8,1 9,1
AT 7,1:6.52610,4.10468,8.96320 B 6,1 45,1 46,1 47,1
AT 8,1:8.19414,3.56040,10.65632 B 6,1 48,1 49,1 50,1
AT 9,1:6.11270,4.71699,11.29812 B 6,1 51,1 52,1 53,1
AT 10,35:6.97926,10.52256,9.91832 B 1,1 11,1 54,1 55,1
AT 11,1:7.84382,11.47503,10.44562 B 10,1 12,1 56,1 57,1
AT 12,1:7.13896,12.72233,10.90980 B 11,1 13,1 14,1 15,1
AT 13,1:6.37973,13.31196,9.71922 B 12,1 58,1 59,1 60,1
AT 14,1:8.20635,13.67480,11.40495 B 12,1 61,1 62,1 63,1
AT 15,1:6.14649,12.38216,12.02305 B 12,1 64,1 65,1 66,1
AT 16,2:4.78553,8.70833,9.61184 B 1,2 17,1 20,1
AT 17,1:3.88832,7.46104,9.35850 B 16,1 18,1 67,1 68,1
AT 18,1:2.46116,7.93729,9.42497 B 17,1 19,1 69,1 70,1
AT 19,1:2.51119,9.38868,9.03670 B 18,1 20,1 71,1 72,1
AT 20,1:3.85463,9.88759,9.60980 B 16,1 19,1 73,1 74,1
AT 21,31:9.91034,8.61760,7.21161 B 24,1 30,1 36,2 23,1 22,1 S, 1
AT 22,34:9.77427,8.36814,9.77423 B 21,1 S, 1
AT 23,13:9.47945,8.91242,4.69436 B 21,1 S, 1
AT 24,35:9.68357,10.43184,7.32501 B 21,1 25,1 75,1 76,1 S, 1
AT 25,1:8.84448,11.49771,6.96216 B 24,1 26,1 77,1 78,1 S, 1
AT 26,1:9.57018,12.81304,6.69003 B 25,1 27,1 28,1 29,1 S, 1
AT 27,1:10.25053,13.22123,7.93732 B 26,1 79,1 80,1 81,1 S, 1
AT 28,1:8.54968,13.87891,6.28182 B 26,1 82,1 83,1 84,1 S, 1
AT 29,1:10.56802,12.60893,5.57880 B 26,1 85,1 86,1 87,1 S, 1
AT 30,35:9.54748,6.87139,6.96215 B 21,1 31,1 88,1 89,1 S, 1
AT 31,1:8.61768,5.94160,6.44056 B 30,1 32,1 90,1 91,1 S, 1
AT 32,1:9.25266,4.67163,5.94164 B 31,1 33,1 34,1 35,1 S, 1
AT 33,1:10.02371,4.03664,7.09822 B 32,1 92,1 93,1 94,1 S, 1
AT 34,1:8.16411,3.76451,5.48808 B 32,1 95,1 96,1 97,1 S, 1
AT 35,1:10.25049,4.96644,4.78506 B 32,1 98,1 99,1 100,1 S, 1
AT 36,2:11.81529,8.57223,7.21161 B 21,2 40,1 37,1 S, 1
AT 37,1:12.76777,9.77416,7.43839 B 38,1 36,1 101,1 102,1 S, 1
AT 38,1:14.19649,9.27524,7.32500 B 37,1 39,1 103,1 104,1 S, 1
AT 39,1:14.03773,7.80117,7.71052 B 38,1 40,1 105,1 106,1 S, 1
AT 40,1:12.72241,7.34762,7.14357 B 36,1 39,1 107,1 108,1 S, 1
AT 41,20:6.55073,6.65334,9.89542 B 4,1
AT 42,20:7.17732,6.82078,9.01689 B 4,1
AT 43,5:8.37607,6.20499,10.90845 B 5,1
AT 44,5:8.64069,5.75526,9.22612 B 5,1
AT 45,5:6.00753,3.13879,9.13664 B 7,1
AT 46,5:5.78772,4.85005,8.60121 B 7,1
AT 47,5:7.30414,3.96115,8.18482 B 7,1
AT 48,5:7.71006,2.57907,10.84229 B 8,1
AT 49,5:8.95774,3.44023,9.85988 B 8,1
AT 50,5:8.69510,3.89721,11.58768 B 8,1
AT 51,5:5.60612,3.74296,11.46121 B 9,1
AT 52,5:6.58601,5.04044,12.24848 B 9,1
AT 53,5:5.35558,5.47099,10.99799 B 9,1
AT 54,20:7.12602,10.73491,9.37667 B 10,1
AT 55,20:6.57560,10.71255,10.31954 B 10,1
AT 56,5:8.60612,11.70401,9.67179 B 11,1
AT 57,5:8.40886,10.99671,11.27283 B 11,1
AT 58,5:5.84733,14.23554,10.02824 B 13,1
AT 59,5:7.08881,13.56106,8.90252 B 13,1
AT 60,5:5.63804,12.57810,9.34086 B 13,1
AT 61,5:7.73917,14.61652,11.76111 B 14,1
AT 62,5:8.76873,13.21241,12.24265 B 14,1
AT 63,5:8.91410,13.91198,10.58357 B 14,1
AT 64,5:5.62811,13.30257,12.36375 B 15,1
AT 65,5:5.39061,11.66007,11.65014 B 15,1
AT 66,5:6.68191,11.93061,12.88401 B 15,1
AT 67,5:4.09868,6.99007,8.37551 B 17,1
AT 68,5:4.06910,6.65996,10.10545 B 17,1
AT 69,5:2.02834,7.79874,10.43779 B 18,1
AT 70,5:1.80146,7.35463,8.74846 B 18,1
AT 71,5:2.44577,9.51708,7.93598 B 19,1
AT 72,5:1.64274,9.94799,9.44329 B 19,1
AT 73,5:4.27610,10.72108,9.00980 B 20,1
AT 74,5:3.73954,10.30034,10.63387 B 20,1
AT 75,20:9.54307,10.54041,7.89815 B 24,1 S, 1
AT 76,20:10.10674,10.66876,6.97172 B 24,1 S, 1
AT 77,5:8.09363,11.61361,7.77156 B 25,1 S, 1
AT 78,5:8.26277,11.16938,6.07551 B 25,1 S, 1
AT 79,5:10.79160,14.17736,7.77917 B 27,1 S, 1
AT 80,5:9.50562,13.35878,8.74850 B 27,1 S, 1
AT 81,5:10.97847,12.44203,8.24516 B 27,1 S, 1
AT 82,5:9.06538,14.84102,6.08100 B 28,1 S, 1
AT 83,5:8.01337,13.55927,5.36420 B 28,1 S, 1
AT 84,5:7.81124,14.02923,7.09665 B 28,1 S, 1
AT 85,5:11.10351,13.55852,5.37031 B 29,1 S, 1
AT 86,5:11.30785,11.83470,5.87042 B 29,1 S, 1
AT 87,5:10.04654,12.27937,4.65615 B 29,1 S, 1
AT 88,20:9.93910,6.69031,6.54519 B 30,1 S, 1
AT 89,20:9.42962,6.65827,7.51052 B 30,1 S, 1
AT 90,5:8.04695,6.44394,5.63170 B 31,1 S, 1
AT 91,5:7.86778,5.72634,7.23028 B 31,1 S, 1
AT 92,5:10.50533,3.09496,6.76171 B 33,1 S, 1
AT 93,5:10.80843,4.73355,7.45927 B 33,1 S, 1
AT 94,5:9.33195,3.80821,7.93555 B 33,1 S, 1
AT 95,5:8.59479,2.81335,5.11158 B 34,1 S, 1
AT 96,5:7.47985,3.54068,6.33278 B 34,1 S, 1
AT 97,5:7.58448,4.24517,4.67271 B 34,1 S, 1
AT 98,5:10.70930,4.02050,4.42917 B 35,1 S, 1
AT 99,5:9.71892,5.44960,3.93900 B 35,1 S, 1
AT 100,5:11.05369,5.64501,5.14038 B 35,1 S, 1
AT 101,5:12.59797,10.24294,8.43024 B 37,1 S, 1
AT 102,5:12.57972,10.58345,6.70216 B 37,1 S, 1
AT 103,5:14.89172,9.82293,7.99510 B 38,1 S, 1
AT 104,5:14.61372,9.41092,6.30527 B 38,1 S, 1
AT 105,5:14.87249,7.18227,7.32002 B 39,1 S, 1
AT 106,5:14.06530,7.65919,8.81117 B 39,1 S, 1
AT 107,5:12.83661,6.97167,6.10533 B 40,1 S, 1
AT 108,5:12.30838,6.49093,7.71542 B 40,1 S, 1
FIX DIS 2 21 R 3.000 K 5.000
FIX DIS 22 1 R 3.000 K 5.000
}
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