PC-Compounds ::= { { id { id cid 22429905 }, 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 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38 }, aid2 { 20, 23, 34, 37, 38, 10, 15, 20, 20, 22, 23, 34, 35, 66, 9, 11, 12, 13, 16, 17, 14, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 19, 21, 24, 18, 50, 19, 51, 52, 53, 23, 26, 25, 54, 55, 27, 56, 29, 30, 28, 57, 28, 58, 59, 32, 60, 33, 61, 32, 33, 34, 62, 63, 36, 64, 65, 37, 67, 68, 69, 70, 71, 72, 73 }, order { double, double, double, single, single, 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, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 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 }, conformers { { x { { 13651, 10, -4 }, { 23004, 10, -4 }, { -54924, 10, -4 }, { -57077, 10, -4 }, { 2906, 10, -3 }, { 17966, 10, -4 }, { -48077, 10, -4 }, { 4747, 10, -4 }, { 11637, 10, -4 }, { 31447, 10, -4 }, { 9773, 10, -4 }, { 7335, 10, -4 }, { -10815, 10, -4 }, { 24514, 10, -4 }, { 36215, 10, -4 }, { 25506, 10, -4 }, { 4204, 10, -4 }, { 31945, 10, -4 }, { 10645, 10, -4 }, { 19796, 10, -4 }, { 3417, 10, -3 }, { 8263, 10, -4 }, { 24631, 10, -4 }, { 45437, 10, -4 }, { -5869, 10, -4 }, { 41114, 10, -4 }, { 52359, 10, -4 }, { 50197, 10, -4 }, { -10086, 10, -4 }, { -14781, 10, -4 }, { -32125, 10, -4 }, { -23214, 10, -4 }, { -27908, 10, -4 }, { -45816, 10, -4 }, { -61062, 10, -4 }, { -63825, 10, -4 }, { -53816, 10, -4 }, { -48223, 10, -4 }, { 27666, 10, -4 }, { 42235, 10, -4 }, { 8135, 10, -4 }, { 20476, 10, -4 }, { 4514, 10, -4 }, { 17973, 10, -4 }, { 3919, 10, -4 }, { 2042, 10, -4 }, { -15151, 10, -4 }, { -13722, 10, -4 }, { -15483, 10, -4 }, { 3153, 10, -3 }, { -6589, 10, -4 }, { 42725, 10, -4 }, { 4668, 10, -4 }, { 9912, 10, -4 }, { 988, 10, -3 }, { 48031, 10, -4 }, { 39577, 10, -4 }, { 59518, 10, -4 }, { 55583, 10, -4 }, { -3355, 10, -4 }, { -1164, 10, -3 }, { -26163, 10, -4 }, { -34682, 10, -4 }, { -68759, 10, -4 }, { -61363, 10, -4 }, { -4029, 10, -3 }, { -63698, 10, -4 }, { -73954, 10, -4 }, { -54243, 10, -4 }, { -43627, 10, -4 }, { -51179, 10, -4 }, { -48821, 10, -4 }, { -37967, 10, -4 } }, y { { 16618, 10, -4 }, { 39768, 10, -4 }, { 24809, 10, -4 }, { -2885, 10, -3 }, { 7708, 10, -4 }, { 28292, 10, -4 }, { 12576, 10, -4 }, { -51337, 10, -4 }, { -39085, 10, -4 }, { -383, 10, -3 }, { -55248, 10, -4 }, { -63511, 10, -4 }, { -50259, 10, -4 }, { -16164, 10, -4 }, { 8653, 10, -4 }, { -38989, 10, -4 }, { -27718, 10, -4 }, { -27531, 10, -4 }, { -16258, 10, -4 }, { 17455, 10, -4 }, { 1958, 10, -3 }, { 38498, 10, -4 }, { 30132, 10, -4 }, { -1171, 10, -4 }, { 33962, 10, -4 }, { 20714, 10, -4 }, { -6, 10, -3 }, { 10882, 10, -4 }, { 30433, 10, -4 }, { 33277, 10, -4 }, { 25533, 10, -4 }, { 26218, 10, -4 }, { 29062, 10, -4 }, { 2115, 10, -3 }, { 7185, 10, -4 }, { -6097, 10, -4 }, { -16938, 10, -4 }, { -39459, 10, -4 }, { -1793, 10, -4 }, { -5252, 10, -4 }, { -47049, 10, -4 }, { -57583, 10, -4 }, { -64086, 10, -4 }, { -66068, 10, -4 }, { -61347, 10, -4 }, { -7245, 10, -3 }, { -5963, 10, -3 }, { -42385, 10, -4 }, { -48181, 10, -4 }, { -47715, 10, -4 }, { -27248, 10, -4 }, { -27762, 10, -4 }, { -7541, 10, -4 }, { 47833, 10, -4 }, { 40855, 10, -4 }, { -9702, 10, -4 }, { 29195, 10, -4 }, { -771, 10, -3 }, { 11777, 10, -4 }, { 31041, 10, -4 }, { 35981, 10, -4 }, { 23887, 10, -4 }, { 28554, 10, -4 }, { 14462, 10, -4 }, { 5969, 10, -4 }, { 932, 10, -3 }, { -4774, 10, -4 }, { -9494, 10, -4 }, { -188, 10, -2 }, { -13907, 10, -4 }, { -48325, 10, -4 }, { -41773, 10, -4 }, { -36829, 10, -4 } }, z { { -24713, 10, -4 }, { 14502, 10, -4 }, { -7983, 10, -4 }, { 3683, 10, -4 }, { -9919, 10, -4 }, { -5149, 10, -4 }, { 10487, 10, -4 }, { 751, 10, -4 }, { -4238, 10, -4 }, { -1859, 10, -3 }, { 14993, 10, -4 }, { -8659, 10, -4 }, { 1977, 10, -4 }, { -13565, 10, -4 }, { 2379, 10, -4 }, { -5711, 10, -4 }, { -7426, 10, -4 }, { -10375, 10, -4 }, { -12091, 10, -4 }, { -14019, 10, -4 }, { 10816, 10, -4 }, { -9031, 10, -4 }, { 7048, 10, -4 }, { 6409, 10, -4 }, { -6768, 10, -4 }, { 22964, 10, -4 }, { 18499, 10, -4 }, { 26778, 10, -4 }, { 6052, 10, -4 }, { -17477, 10, -4 }, { -2548, 10, -4 }, { 8163, 10, -4 }, { -15367, 10, -4 }, { -343, 10, -4 }, { 13834, 10, -4 }, { 6911, 10, -4 }, { 10721, 10, -4 }, { 7003, 10, -4 }, { -28687, 10, -4 }, { -19958, 10, -4 }, { 22086, 10, -4 }, { 15056, 10, -4 }, { 18791, 10, -4 }, { -9212, 10, -4 }, { -18849, 10, -4 }, { -516, 10, -3 }, { 5678, 10, -4 }, { 9027, 10, -4 }, { -7722, 10, -4 }, { -3352, 10, -4 }, { -6481, 10, -4 }, { -117, 10, -2 }, { -14589, 10, -4 }, { -3526, 10, -4 }, { -19625, 10, -4 }, { 311, 10, -4 }, { 29586, 10, -4 }, { 21368, 10, -4 }, { 36163, 10, -4 }, { 14552, 10, -4 }, { -27522, 10, -4 }, { 18351, 10, -4 }, { -23852, 10, -4 }, { 11047, 10, -4 }, { 24713, 10, -4 }, { 16112, 10, -4 }, { -3982, 10, -4 }, { 9395, 10, -4 }, { 21516, 10, -4 }, { 8055, 10, -4 }, { 1332, 10, -4 }, { 17681, 10, -4 }, { 4275, 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 "015640D100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111385, 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 { 50772, 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 { "10074138 170 17835472264582141312", "10675989 125 14809670540064831203", "10794284 68 17758118477716147232", "10908659 184 18189907590054007467", "11285246 1 17033343076463102059", "12422481 6 18341894134274627001", "12758862 65 17701826488127781454", "12977781 61 17541074503644655116", "13561361 72 18410294752448420971", "14537116 161 8285938830694624025", "14705955 166 16331811051539653560", "15320291 9 17258780846522921151", "15320467 1 17402346261689409479", "15326923 133 18199190585721637839", "15444296 8 16154254023409113037", "15475509 84 17689130728336460008", "15968369 26 18117547427843002476", "17909252 39 17978233751189431258", "19315092 285 17628337295437925345", "19611394 137 16898473626253561746", "20764821 26 18191325925435006183", "20775438 99 17975943533542266717", "20775530 9 17472153773193383532", "21133410 58 17759230084066488847", "229767 44 18267011950456638715", "23572383 38 18336259029882270325", "3044373 233 18122076299331684289", "325973 47 16466719126950878991", "3552219 110 12894237163919286420", "437795 96 18408601436318249195", "4616759 239 15817041190747587898", "463206 1 16898210833687028122", "50080093 196 18126841832062175471", "50150288 127 15541141278648240049", "50742298 180 17898011480578999803", "57527306 92 15680004297648260892", "59444896 2 17533786172631191444", "6176135 31 18411145770670271947", "6371009 1 17979911932895127663", "86090 222 18340776957050619816" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7436, 10, -1 }, { 1218, 10, -2 }, { 943, 10, -2 }, { 204, 10, -2 }, { 1834, 10, -2 }, { 1427, 10, -2 }, { 29, 10, -2 }, { -152, 10, -2 }, { 682, 10, -2 }, { 14, 10, -2 }, { -35, 10, -2 }, { -203, 10, -2 }, { -108, 10, -2 }, { 337, 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 { 1593302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4105, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 59, 52, 57, 60, 27, 41, 67, 34, 65, 4, 8, 15, 63, 58, 66, 64, 62, 49, 45, 29, 10, 38, 44, 23, 35, 31, 33, 43, 13, 36, 55, 26, 20, 50, 56, 53, 46, 6, 42, 16, 24, 39, 61, 25, 40, 30, 2, 3, 17, 47, 54, 28, 21, 12, 48, 7, 9, 14, 51, 5, 32, 18, 19, 37, 11, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.44", "14 -0.14", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.69", "21 0.09", "22 0.44", "23 0.54", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.09", "32 -0.15", "33 -0.15", "34 0.54", "35 0.3", "37 0.28", "38 0.28", "4 -0.56", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.42", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "66 0.37", "7 -0.73", "8 0.14", "9 -0.14" } }, { 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 { 11, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 8 11 12 13 hydrophobe", "6 15 21 24 26 27 28 rings", "6 25 29 30 31 32 33 rings", "6 5 6 15 20 21 23 rings", "6 9 14 16 17 18 19 rings" } } }, count { heavy-atom 38, 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 2 } } }