PC-Compounds ::= { { id { id cid 64962670 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 16, 9, 11, 8, 9, 14, 6, 11, 26, 7, 9, 21, 10, 12, 22, 11, 13, 23, 15, 24, 25, 27, 28, 29, 30, 31, 32, 16, 17, 33, 34, 35, 18, 19, 36, 20, 37, 20, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 21, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 12, below 22, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 11, bottom 13, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -13546, 10, -4 }, { 1902, 10, -4 }, { 13889, 10, -4 }, { -5018, 10, -4 }, { 19824, 10, -4 }, { 19002, 10, -4 }, { 28241, 10, -4 }, { -765, 10, -4 }, { 4492, 10, -4 }, { 4298, 10, -3 }, { 11401, 10, -4 }, { 23703, 10, -4 }, { 1837, 10, -4 }, { -19113, 10, -4 }, { 48661, 10, -4 }, { -2402, 10, -3 }, { -27859, 10, -4 }, { -37674, 10, -4 }, { -41514, 10, -4 }, { -46422, 10, -4 }, { 21809, 10, -4 }, { 27637, 10, -4 }, { -8705, 10, -4 }, { 48958, 10, -4 }, { 44565, 10, -4 }, { 28213, 10, -4 }, { 23347, 10, -4 }, { 30712, 10, -4 }, { 13929, 10, -4 }, { 8122, 10, -4 }, { 689, 10, -3 }, { -7434, 10, -4 }, { 59465, 10, -4 }, { 4694, 10, -3 }, { 44247, 10, -4 }, { -24392, 10, -4 }, { -4166, 10, -3 }, { -4832, 10, -3 }, { -57051, 10, -4 } }, y { { 19626, 10, -4 }, { 1552, 10, -3 }, { -26224, 10, -4 }, { -412, 10, -3 }, { -6718, 10, -4 }, { 1095, 10, -4 }, { 13189, 10, -4 }, { -179, 10, -2 }, { 5304, 10, -4 }, { 9277, 10, -4 }, { -17342, 10, -4 }, { 22548, 10, -4 }, { -26457, 10, -4 }, { -904, 10, -4 }, { 509, 10, -4 }, { 9725, 10, -4 }, { -8681, 10, -4 }, { 12579, 10, -4 }, { -5828, 10, -4 }, { 4802, 10, -4 }, { -5344, 10, -4 }, { 188, 10, -2 }, { -22569, 10, -4 }, { 18483, 10, -4 }, { 4441, 10, -4 }, { -6305, 10, -4 }, { 17538, 10, -4 }, { 30924, 10, -4 }, { 27011, 10, -4 }, { -21398, 10, -4 }, { -3578, 10, -3 }, { -29225, 10, -4 }, { -663, 10, -4 }, { 4967, 10, -4 }, { -9498, 10, -4 }, { -1686, 10, -3 }, { 2083, 10, -3 }, { -11846, 10, -4 }, { 7031, 10, -4 } }, z { { -15549, 10, -4 }, { 1266, 10, -3 }, { -18589, 10, -4 }, { 1801, 10, -4 }, { -8046, 10, -4 }, { 4113, 10, -4 }, { 3352, 10, -4 }, { -1367, 10, -4 }, { 6272, 10, -4 }, { 1133, 10, -4 }, { -10455, 10, -4 }, { -7905, 10, -4 }, { 10992, 10, -4 }, { 1557, 10, -4 }, { 12202, 10, -4 }, { -6024, 10, -4 }, { 9145, 10, -4 }, { -6018, 10, -4 }, { 9153, 10, -4 }, { 1571, 10, -4 }, { 12501, 10, -4 }, { 12774, 10, -4 }, { -7352, 10, -4 }, { 834, 10, -4 }, { -8562, 10, -4 }, { -13732, 10, -4 }, { -17634, 10, -4 }, { -8873, 10, -4 }, { -596, 10, -3 }, { 18371, 10, -4 }, { 8233, 10, -4 }, { 16057, 10, -4 }, { 1087, 10, -3 }, { 22049, 10, -4 }, { 12076, 10, -4 }, { 15337, 10, -4 }, { -11866, 10, -4 }, { 15104, 10, -4 }, { 1589, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03DF406E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 809678, 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 { 35521, 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 { "10871710 139 16676143075948212060", "10922049 32 18334574663576979730", "11132069 177 18342177807826024755", "11578080 2 15360485707182748190", "12119455 92 18342170089891048138", "12236239 1 16056882420852558177", "12403814 3 18261950851268498829", "12592029 89 18333729096459925474", "12670546 56 17604135013122660112", "13140716 1 18198058290465371912", "13380535 76 18341898523430522978", "13583140 156 17459169893694181346", "14178342 30 17749680606129064523", "15219456 202 18410578353513012351", "15375358 24 18186800267029689717", "16945 1 17917716820164612553", "18186145 218 18341066132845507211", "19784866 9 18410288082074079872", "20645477 70 18200871756585824679", "21524375 3 18340483473350701970", "22182313 1 18267862788073558956", "23114952 82 18267596714411715461", "23227448 37 17973448994619048052", "23402539 116 18187637046490656463", "23419403 2 16394867673614085896", "23557571 272 18041001713429424365", "23558518 356 18125742104999810192", "23559900 14 18042697104271893510", "238 59 18123998352984019293", "25 1 18273215304671064937", "2748010 2 18266182725204776887", "4072396 5 18342444912295785578", "5104073 3 18115595816890173817", "58051976 378 18409164394444743757", "59755656 215 18341616962717802046", "6138700 20 18267587914884218086", "77492 1 16128374827348852171", "81228 2 17475206468306395330", "81539 233 18411981351466461318", "8272917 22 17774171097976953981", "84936 31 17988650640230708911", "9999458 23 17385722526023309656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39176, 10, -2 }, { 783, 10, -2 }, { 252, 10, -2 }, { 134, 10, -2 }, { 1, 10, -1 }, { 75, 10, -2 }, { -36, 10, -2 }, { -243, 10, -2 }, { 214, 10, -2 }, { -57, 10, -2 }, { -76, 10, -2 }, { -38, 10, -2 }, { 34, 10, -2 }, { 94, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 809694, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 134, 114, 21, 96, 141, 136, 4, 92, 115, 142, 130, 108, 101, 126, 137, 67, 107, 18, 105, 138, 89, 84, 120, 121, 15, 7, 9, 49, 132, 38, 88, 34, 133, 140, 116, 16, 33, 22, 72, 103, 80, 53, 99, 125, 131, 111, 11, 61, 58, 5, 76, 71, 78, 13, 25, 86, 43, 3, 65, 27, 39, 44, 10, 93, 118, 122, 48, 14, 91, 26, 24, 127, 73, 104, 68, 19, 45, 83, 79, 97, 20, 29, 69, 100, 36, 109, 62, 85, 70, 87, 82, 17, 144, 102, 31, 1, 66, 40, 145, 117, 57, 81, 129, 123, 64, 59, 146, 95, 41, 139, 6, 106, 75, 63, 37, 128, 119, 12, 113, 112, 46, 42, 90, 54, 23, 94, 124, 51, 30, 28, 74, 35, 77, 98, 55, 8, 56, 32, 143, 135, 50, 60, 47, 110, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "11 0.57", "14 0.12", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "26 0.37", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.48", "5 -0.73", "6 0.36", "8 0.36", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 38, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 12 hydrophobe", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 14 16 17 18 19 20 rings", "6 4 5 6 8 9 11 rings" } } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }