PC-Compounds ::= { { id { id cid 10436340 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { s, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 21, 29, 6, 7, 8, 6, 10, 16, 14, 27, 28, 21, 26, 32, 11, 9, 38, 39, 15, 40, 41, 14, 42, 43, 12, 17, 13, 44, 13, 19, 18, 45, 46, 20, 47, 48, 24, 25, 22, 49, 21, 50, 23, 51, 52, 53, 54, 23, 55, 56, 30, 57, 31, 58, 29, 34, 59, 60, 61, 62, 63, 64, 35, 33, 65, 33, 66, 67, 68, 69, 70, 36, 71, 37, 72, 37, 73, 74 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 18, ltop 13, lbottom 50, right 21, rtop 1, rbottom 5, parity same, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 44707, 10, -4 }, { -20368, 10, -4 }, { -15514, 10, -4 }, { -43416, 10, -4 }, { 35049, 10, -4 }, { -12259, 10, -4 }, { -30938, 10, -4 }, { -18054, 10, -4 }, { -25398, 10, -4 }, { -8041, 10, -4 }, { -768, 10, -4 }, { 3792, 10, -4 }, { 7226, 10, -4 }, { -35956, 10, -4 }, { -681, 10, -3 }, { -276, 10, -2 }, { -11921, 10, -4 }, { 1932, 10, -3 }, { 1156, 10, -3 }, { -4275, 10, -4 }, { 31363, 10, -4 }, { -408, 10, -3 }, { 7622, 10, -4 }, { -26908, 10, -4 }, { -39445, 10, -4 }, { 48639, 10, -4 }, { -54212, 10, -4 }, { -34513, 10, -4 }, { 55458, 10, -4 }, { -38646, 10, -4 }, { -51182, 10, -4 }, { 26758, 10, -4 }, { -50781, 10, -4 }, { 55652, 10, -4 }, { 68916, 10, -4 }, { 69223, 10, -4 }, { 758, 10, -2 }, { -38725, 10, -4 }, { -35866, 10, -4 }, { -15382, 10, -4 }, { -27189, 10, -4 }, { -17464, 10, -4 }, { -20546, 10, -4 }, { 1955, 10, -4 }, { -31101, 10, -4 }, { -42854, 10, -4 }, { -9069, 10, -4 }, { 2531, 10, -4 }, { -20904, 10, -4 }, { 17781, 10, -4 }, { 20741, 10, -4 }, { -13207, 10, -4 }, { -1481, 10, -4 }, { 3872, 10, -4 }, { -7087, 10, -4 }, { 13696, 10, -4 }, { -17467, 10, -4 }, { -39788, 10, -4 }, { -6112, 10, -3 }, { -60123, 10, -4 }, { -5043, 10, -3 }, { -28792, 10, -4 }, { -40311, 10, -4 }, { -27557, 10, -4 }, { -38329, 10, -4 }, { -60628, 10, -4 }, { 31936, 10, -4 }, { 18647, 10, -4 }, { 22633, 10, -4 }, { -59918, 10, -4 }, { 5112, 10, -3 }, { 74052, 10, -4 }, { 74736, 10, -4 }, { 86343, 10, -4 } }, y { { -13901, 10, -4 }, { -8968, 10, -4 }, { 11682, 10, -4 }, { -33945, 10, -4 }, { 21, 10, -3 }, { -993, 10, -4 }, { -17093, 10, -4 }, { -9154, 10, -4 }, { -3039, 10, -3 }, { 19554, 10, -4 }, { -6648, 10, -4 }, { 14306, 10, -4 }, { 11, 10, -2 }, { -39946, 10, -4 }, { -18837, 10, -4 }, { 16725, 10, -4 }, { 32724, 10, -4 }, { -5305, 10, -4 }, { 22539, 10, -4 }, { -19742, 10, -4 }, { -547, 10, -3 }, { 40755, 10, -4 }, { 35683, 10, -4 }, { 22831, 10, -4 }, { 15268, 10, -4 }, { -203, 10, -3 }, { -42821, 10, -4 }, { -30898, 10, -4 }, { -9441, 10, -4 }, { 27728, 10, -4 }, { 20164, 10, -4 }, { 7687, 10, -4 }, { 26394, 10, -4 }, { 2194, 10, -4 }, { -12641, 10, -4 }, { -981, 10, -4 }, { -8341, 10, -4 }, { -19007, 10, -4 }, { -11801, 10, -4 }, { 798, 10, -4 }, { -12023, 10, -4 }, { -28789, 10, -4 }, { -35675, 10, -4 }, { -16914, 10, -4 }, { -49297, 10, -4 }, { -42498, 10, -4 }, { -28892, 10, -4 }, { -15768, 10, -4 }, { 3724, 10, -3 }, { -10158, 10, -4 }, { 18996, 10, -4 }, { -2325, 10, -3 }, { -9978, 10, -4 }, { -26754, 10, -4 }, { 50987, 10, -4 }, { 41978, 10, -4 }, { 24001, 10, -4 }, { 10527, 10, -4 }, { -4483, 10, -3 }, { -38096, 10, -4 }, { -524, 10, -2 }, { -39653, 10, -4 }, { -27283, 10, -4 }, { -22792, 10, -4 }, { 32604, 10, -4 }, { 19148, 10, -4 }, { 11421, 10, -4 }, { 1435, 10, -4 }, { 1659, 10, -3 }, { 30217, 10, -4 }, { 7894, 10, -4 }, { -1834, 10, -3 }, { 2295, 10, -4 }, { -10707, 10, -4 } }, z { { 18922, 10, -4 }, { -10883, 10, -4 }, { 414, 10, -4 }, { 16483, 10, -4 }, { -1685, 10, -4 }, { -2449, 10, -4 }, { -5266, 10, -4 }, { -25161, 10, -4 }, { -158, 10, -4 }, { 8383, 10, -4 }, { 2821, 10, -4 }, { 14037, 10, -4 }, { 11083, 10, -4 }, { 5489, 10, -4 }, { -28683, 10, -4 }, { -5486, 10, -4 }, { 11033, 10, -4 }, { 16449, 10, -4 }, { 22341, 10, -4 }, { -43668, 10, -4 }, { 10524, 10, -4 }, { 19304, 10, -4 }, { 24941, 10, -4 }, { -17818, 10, -4 }, { 1401, 10, -4 }, { -4614, 10, -4 }, { 20842, 10, -4 }, { 27699, 10, -4 }, { 5299, 10, -4 }, { -23547, 10, -4 }, { -4329, 10, -4 }, { -10941, 10, -4 }, { -16804, 10, -4 }, { -15868, 10, -4 }, { 4163, 10, -4 }, { -17103, 10, -4 }, { -7166, 10, -4 }, { -12747, 10, -4 }, { 2941, 10, -4 }, { -28855, 10, -4 }, { -30509, 10, -4 }, { 7208, 10, -4 }, { -8432, 10, -4 }, { 527, 10, -4 }, { 8577, 10, -4 }, { -266, 10, -3 }, { -25031, 10, -4 }, { -23863, 10, -4 }, { 6952, 10, -4 }, { 26073, 10, -4 }, { 26958, 10, -4 }, { -48934, 10, -4 }, { -47749, 10, -4 }, { -45729, 10, -4 }, { 21369, 10, -4 }, { 31383, 10, -4 }, { -23049, 10, -4 }, { 11162, 10, -4 }, { 12577, 10, -4 }, { 28766, 10, -4 }, { 24592, 10, -4 }, { 30981, 10, -4 }, { 36278, 10, -4 }, { 25321, 10, -4 }, { -33246, 10, -4 }, { 933, 10, -4 }, { -19794, 10, -4 }, { -14765, 10, -4 }, { -6122, 10, -4 }, { -21259, 10, -4 }, { -23887, 10, -4 }, { 11838, 10, -4 }, { -25878, 10, -4 }, { -8311, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009F3EF400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1649118, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45769, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10010297 198 17620472845832011949", "10076449 9 18412827980274030889", "10119406 146 17983865484439512718", "11297750 10 18265334100387544841", "11445158 3 17700713997077155069", "11991303 11 18114452358867127567", "12608794 3 16558477473306638507", "12788726 201 17986381188354858800", "131258 43 17753058485858904703", "13540713 4 18198605812981065009", "13673619 4 18266467679232078835", "13690498 29 18334860575255342323", "13911987 19 18265324007193715797", "15131766 46 17313111847920311268", "15264996 19 18041271098616483379", "15324884 4 17773007934380061178", "15361156 5 17060335198225949392", "15876981 60 17822020834420987399", "19319366 153 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"2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 16024, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4147, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 16, 11, 8, 18, 17, 14, 19, 10, 9, 4, 15, 13, 5, 7, 1, 6, 12, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.2", "10 0.36", "11 -0.15", "13 0.03", "14 0.27", "16 0.36", "17 -0.15", "18 -0.18", "19 -0.15", "2 -0.84", "21 0.2", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.1", "27 0.27", "28 0.27", "29 0.1", "3 -0.08", "30 -0.15", "31 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bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }