PC-Compounds ::= { { id { id cid 38884 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 2, 3, 4, 7, 14, 13, 16, 14, 16, 19, 20, 16, 18, 34, 10, 11, 22, 23, 12, 24, 25, 13, 14, 15, 26, 27, 17, 28, 29, 30, 31, 32, 33, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, 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, single, single, single, single } }, 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 }, conformers { { x { { 391, 10, -4 }, { 6268, 10, -4 }, { -4213, 10, -4 }, { -8652, 10, -4 }, { -17679, 10, -4 }, { -14645, 10, -4 }, { 14462, 10, -4 }, { -35815, 10, -4 }, { 18687, 10, -4 }, { 26758, 10, -4 }, { 3975, 10, -4 }, { 41696, 10, -4 }, { -447, 10, -3 }, { -153, 10, -3 }, { 49816, 10, -4 }, { -22032, 10, -4 }, { 575, 10, -4 }, { -41868, 10, -4 }, { 19525, 10, -4 }, { 25519, 10, -4 }, { -56768, 10, -4 }, { 2238, 10, -3 }, { 20458, 10, -4 }, { 23327, 10, -4 }, { 2512, 10, -3 }, { 4347, 10, -3 }, { 45187, 10, -4 }, { 46787, 10, -4 }, { 60463, 10, -4 }, { 48519, 10, -4 }, { -7502, 10, -4 }, { 8447, 10, -4 }, { 4302, 10, -4 }, { -41364, 10, -4 }, { -37405, 10, -4 }, { -40315, 10, -4 }, { 11608, 10, -4 }, { 23206, 10, -4 }, { 2769, 10, -3 }, { 2167, 10, -3 }, { 30555, 10, -4 }, { 32805, 10, -4 }, { -61452, 10, -4 }, { -58731, 10, -4 }, { -61615, 10, -4 } }, y { { -2464, 10, -3 }, { -966, 10, -3 }, { -25102, 10, -4 }, { -28216, 10, -4 }, { 23607, 10, -4 }, { -174, 10, -4 }, { -34759, 10, -4 }, { 9605, 10, -4 }, { 15419, 10, -4 }, { 17764, 10, -4 }, { 13882, 10, -4 }, { 18947, 10, -4 }, { 24656, 10, -4 }, { 1606, 10, -4 }, { 20873, 10, -4 }, { 11087, 10, -4 }, { 38462, 10, -4 }, { -3058, 10, -4 }, { -37197, 10, -4 }, { -31751, 10, -4 }, { -1351, 10, -4 }, { 6424, 10, -4 }, { 23523, 10, -4 }, { 26833, 10, -4 }, { 9448, 10, -4 }, { 27412, 10, -4 }, { 9915, 10, -4 }, { 29991, 10, -4 }, { 21708, 10, -4 }, { 12397, 10, -4 }, { 45781, 10, -4 }, { 41266, 10, -4 }, { 39345, 10, -4 }, { 18087, 10, -4 }, { -7601, 10, -4 }, { -9917, 10, -4 }, { -41399, 10, -4 }, { -279, 10, -2 }, { -44482, 10, -4 }, { -30925, 10, -4 }, { -22447, 10, -4 }, { -39917, 10, -4 }, { -11023, 10, -4 }, { 5283, 10, -4 }, { 2978, 10, -4 } }, z { { -371, 10, -4 }, { 2589, 10, -4 }, { -14142, 10, -4 }, { 10422, 10, -4 }, { 2441, 10, -4 }, { -7, 10, -4 }, { 888, 10, -4 }, { -2619, 10, -4 }, { 8056, 10, -4 }, { -4732, 10, -4 }, { 516, 10, -3 }, { -1715, 10, -4 }, { 4982, 10, -4 }, { 2609, 10, -4 }, { -14423, 10, -4 }, { 66, 10, -4 }, { 7625, 10, -4 }, { -5321, 10, -4 }, { 14654, 10, -4 }, { -8587, 10, -4 }, { -7575, 10, -4 }, { 13158, 10, -4 }, { 15217, 10, -4 }, { -9844, 10, -4 }, { -11708, 10, -4 }, { 5019, 10, -4 }, { 3426, 10, -4 }, { -19668, 10, -4 }, { -12028, 10, -4 }, { -2123, 10, -3 }, { 6489, 10, -4 }, { 575, 10, -4 }, { 17877, 10, -4 }, { -2576, 10, -4 }, { -14243, 10, -4 }, { 3089, 10, -4 }, { 20916, 10, -4 }, { 19089, 10, -4 }, { 14415, 10, -4 }, { -18789, 10, -4 }, { -5807, 10, -4 }, { -8502, 10, -4 }, { -9644, 10, -4 }, { -16066, 10, -4 }, { 1241, 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 "000097E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 392751, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10693767 8 17988635303134811631", "12553582 1 17980760429453632467", "13083527 12 18192697965126853691", "13140716 1 18195787773268522442", "13257819 37 18116729593133839364", "14251757 5 17760104191051068020", "14790565 3 18339651156335122729", "15420108 30 17985579794860854011", "16752209 62 17977938309169114274", "19591789 44 17978508960056796059", "20028762 73 17768810115498631031", "20600515 1 17034681207794270809", "20645476 183 17896882251681812588", "20645477 70 18339343190552901183", "20871999 31 18050569848340187908", "20905425 154 18128535959882675724", "21452121 199 18195229032604506081", "23366157 5 18044098951616594816", "23419403 2 17608976068013830251", "23557571 272 16978985403144561830", "23558518 356 17977668610766201025", "23559900 14 18052522284342864953", "25147074 1 18058167216327932649", "266924 87 18338798914231864917", "2748010 2 17619621823268013873", "283562 15 18343309162405631144", "3060560 45 18267008622131719333", "3084891 72 18340768260047956248", "3178227 256 18266468783623989593", "3759504 43 18042403719192049956", "43471831 8 18410854339379516336", "59554788 191 17978779117551952487", "81228 2 17404569469261629587", "9925002 15 17627186214064116430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39849, 10, -2 }, { 753, 10, -2 }, { 542, 10, -2 }, { 112, 10, -2 }, { 41, 10, -1 }, { 419, 10, -2 }, { -6, 10, -2 }, { -388, 10, -2 }, { -394, 10, -2 }, { -399, 10, -2 }, { 121, 10, -2 }, { -6, 10, -1 }, { 42, 10, -2 }, { -82, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 777994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 243, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 35, 72, 83, 34, 86, 43, 53, 96, 90, 42, 50, 58, 54, 31, 106, 25, 11, 103, 29, 20, 79, 62, 87, 46, 104, 2, 59, 38, 13, 84, 24, 9, 63, 93, 100, 36, 19, 80, 107, 99, 41, 60, 56, 98, 69, 74, 73, 68, 89, 7, 27, 70, 52, 33, 82, 18, 95, 88, 92, 94, 91, 30, 61, 78, 28, 85, 65, 75, 101, 47, 26, 37, 39, 6, 14, 57, 71, 8, 21, 45, 102, 48, 44, 16, 81, 12, 105, 4, 97, 76, 51, 66, 22, 10, 40, 15, 3, 49, 64, 17, 67, 55, 32, 5, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 1.62", "11 -0.14", "13 0.17", "14 0.39", "16 0.72", "17 0.14", "18 0.37", "19 0.36", "2 -0.27", "20 0.36", "3 -0.65", "34 0.4", "4 -0.65", "5 -0.62", "6 -0.62", "7 -0.85", "8 -0.87", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 10, 0 } }, { 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 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 8 donor", "4 5 6 8 16 cation", "6 5 6 11 13 14 16 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }