PC-Compounds ::= { { id { id cid 25125014 }, 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 }, element { o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 48, 16, 49, 19, 50, 7, 13, 15, 9, 14, 32, 13, 14, 18, 15, 22, 45, 11, 16, 29, 12, 13, 18, 19, 30, 20, 21, 31, 17, 17, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 23, 46, 47, 24, 25, 26, 51, 27, 52, 28, 53, 28, 54, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 16, bottom 11, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 9, bottom 19, below 30, parity clockwise, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 39972, 10, -4 }, { 36356, 10, -4 }, { 58605, 10, -4 }, { -5547, 10, -4 }, { 19336, 10, -4 }, { 16662, 10, -4 }, { -1176, 10, -3 }, { -25098, 10, -4 }, { 33791, 10, -4 }, { 10764, 10, -4 }, { 40048, 10, -4 }, { 23838, 10, -4 }, { 8286, 10, -4 }, { 11335, 10, -4 }, { -11482, 10, -4 }, { 39096, 10, -4 }, { -35, 10, -2 }, { -1864, 10, -4 }, { 5432, 10, -3 }, { 33033, 10, -4 }, { 31461, 10, -4 }, { -32455, 10, -4 }, { -47193, 10, -4 }, { -55047, 10, -4 }, { -53014, 10, -4 }, { -68719, 10, -4 }, { -66686, 10, -4 }, { -74539, 10, -4 }, { 36183, 10, -4 }, { 33881, 10, -4 }, { 22101, 10, -4 }, { 15265, 10, -4 }, { 34491, 10, -4 }, { 49953, 10, -4 }, { -7047, 10, -4 }, { -435, 10, -3 }, { 5479, 10, -3 }, { 61249, 10, -4 }, { 35896, 10, -4 }, { 42203, 10, -4 }, { 27981, 10, -4 }, { 34276, 10, -4 }, { 25271, 10, -4 }, { 40619, 10, -4 }, { -30119, 10, -4 }, { -30653, 10, -4 }, { -29205, 10, -4 }, { 43932, 10, -4 }, { 39896, 10, -4 }, { 67662, 10, -4 }, { -50627, 10, -4 }, { -47, 10, -1 }, { -74833, 10, -4 }, { -71218, 10, -4 }, { -85183, 10, -4 } }, y { { -26595, 10, -4 }, { -30535, 10, -4 }, { -6307, 10, -4 }, { 13672, 10, -4 }, { -18339, 10, -4 }, { 4519, 10, -4 }, { 25782, 10, -4 }, { 342, 10, -4 }, { -1753, 10, -3 }, { 28733, 10, -4 }, { -14476, 10, -4 }, { 35493, 10, -4 }, { 15197, 10, -4 }, { -7475, 10, -4 }, { 974, 10, -4 }, { -30493, 10, -4 }, { -9783, 10, -4 }, { 34684, 10, -4 }, { -9036, 10, -4 }, { 31997, 10, -4 }, { 32819, 10, -4 }, { -12028, 10, -4 }, { -9391, 10, -4 }, { -7598, 10, -4 }, { -8727, 10, -4 }, { -5145, 10, -4 }, { -6273, 10, -4 }, { -4481, 10, -4 }, { -9332, 10, -4 }, { -7353, 10, -4 }, { 46334, 10, -4 }, { -27641, 10, -4 }, { -39382, 10, -4 }, { -31251, 10, -4 }, { -20016, 10, -4 }, { 4519, 10, -3 }, { 228, 10, -4 }, { -16371, 10, -4 }, { 21426, 10, -4 }, { 37977, 10, -4 }, { 34053, 10, -4 }, { 22278, 10, -4 }, { 35457, 10, -4 }, { 3881, 10, -3 }, { 9152, 10, -4 }, { -17645, 10, -4 }, { -18462, 10, -4 }, { -24618, 10, -4 }, { -38857, 10, -4 }, { -2818, 10, -4 }, { -807, 10, -3 }, { -10084, 10, -4 }, { -3744, 10, -4 }, { -575, 10, -3 }, { -2568, 10, -4 } }, z { { -16342, 10, -4 }, { 2508, 10, -3 }, { -21562, 10, -4 }, { 116, 10, -3 }, { 3771, 10, -4 }, { 2842, 10, -4 }, { 374, 10, -4 }, { 388, 10, -4 }, { 4983, 10, -4 }, { 1684, 10, -4 }, { -8725, 10, -4 }, { 2281, 10, -4 }, { 1968, 10, -4 }, { 2911, 10, -4 }, { 1215, 10, -4 }, { 11106, 10, -4 }, { 207, 10, -3 }, { 702, 10, -4 }, { -8246, 10, -4 }, { -9666, 10, -4 }, { 15481, 10, -4 }, { 34, 10, -3 }, { -1032, 10, -4 }, { 10357, 10, -4 }, { -13691, 10, -4 }, { 9085, 10, -4 }, { -14962, 10, -4 }, { -3572, 10, -4 }, { 11889, 10, -4 }, { -14333, 10, -4 }, { 1819, 10, -4 }, { 3251, 10, -4 }, { 6657, 10, -4 }, { 9989, 10, -4 }, { 2199, 10, -4 }, { 204, 10, -4 }, { -2442, 10, -4 }, { -402, 10, -3 }, { -9604, 10, -4 }, { -934, 10, -3 }, { -19167, 10, -4 }, { 16455, 10, -4 }, { 24127, 10, -4 }, { 15914, 10, -4 }, { -167, 10, -4 }, { 9598, 10, -4 }, { -794, 10, -3 }, { -25002, 10, -4 }, { 28654, 10, -4 }, { -20972, 10, -4 }, { 20275, 10, -4 }, { -22641, 10, -4 }, { 17952, 10, -4 }, { -24818, 10, -4 }, { -4562, 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 "017F609600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 630145, 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 { 76257, 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 { "10411042 1 18265890268218554850", "10675989 125 18195532716794963284", "10693767 8 18201720695115245430", "12107183 9 18270407071440446441", "12553582 1 18340761563814471462", "12788726 201 18263648372515240122", "13533116 47 18130791204281608217", "13540713 5 17827365384766853386", "13782708 43 17822286912668584739", "14739800 52 17059485387306199233", "14931854 50 18263386784070242220", "15042514 8 17905602199059882226", "15081414 286 18263364845150959685", "15183329 4 18411136910200550527", "15420108 30 17698704120160515522", "15927050 60 18051695743841377678", "16994733 274 15430042079681182959", "17492 89 17976538308977309402", "17980427 26 17127870676589563625", "1813 80 18272650104202519679", "18222031 100 18272647926823002979", "19319366 153 17894909616269270442", "20612939 158 18411982503245410965", "20642791 35 18339927116567627962", "21033648 29 17458611342947736623", "21049683 271 18187940507468486685", "2132832 1 18130792239848573673", "21641784 216 17969800595625152964", "21781055 127 16486155958899933923", "22182313 1 18042662014705576981", "23352939 185 18272663333039154944", "23559900 14 18339639040368777371", "24771293 8 18201991162364822914", "24771750 20 17901687164533879188", "25147074 1 18130523976170341545", "3004659 81 18131068242942015799", "3421961 26 18409725175418458457", "3534868 343 18191599557965549854", "394071 54 18343016726692557914", "4073 2 18044094786089324123", "5385378 56 18338232794813852617", "59755656 215 18334852874310434708", "8863177 126 18041853930000398747", "9841814 1 18335976515095953210" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53371, 10, -2 }, { 1594, 10, -2 }, { 438, 10, -2 }, { 146, 10, -2 }, { 2795, 10, -2 }, { 325, 10, -2 }, { 1, 10, -2 }, { -93, 10, -1 }, { 393, 10, -2 }, { -845, 10, -2 }, { -107, 10, -2 }, { -125, 10, -2 }, { -86, 10, -2 }, { -15, 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 { 1123904, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3011, 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 { 1, 63, 40, 67, 43, 34, 5, 24, 31, 44, 62, 55, 60, 45, 23, 52, 57, 21, 66, 35, 12, 32, 64, 58, 33, 8, 54, 41, 61, 59, 14, 51, 49, 50, 13, 30, 46, 20, 39, 11, 65, 18, 37, 36, 48, 38, 10, 26, 25, 19, 27, 53, 15, 16, 3, 6, 29, 7, 47, 56, 28, 2, 9, 4, 17, 42, 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 { "38", "1 -0.68", "10 -0.18", "11 0.28", "12 0.18", "13 -0.03", "14 0.49", "15 0.07", "16 0.28", "17 -0.14", "18 0.14", "19 0.28", "2 -0.68", "22 0.51", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.68", "32 0.4", "35 0.15", "36 0.15", "4 0.6", "45 0.4", "48 0.4", "49 0.4", "5 -0.82", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.58", "7 -0.71", "8 -0.87", "9 0.37" } }, { 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 { 9, 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 { "15", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "3 12 20 21 hydrophobe", "3 5 6 14 cation", "5 4 7 10 13 18 rings", "6 23 24 25 26 27 28 rings", "6 4 6 13 14 15 17 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }