PC-Compounds ::= { { id { id cid 42427883 }, 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 }, element { o, o, o, o, o, o, 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, 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 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 13, 17, 23, 16, 52, 28, 33, 29, 34, 28, 8, 9, 10, 36, 11, 14, 37, 12, 38, 39, 13, 40, 41, 15, 16, 42, 43, 44, 45, 21, 22, 17, 19, 18, 20, 20, 24, 23, 28, 27, 25, 46, 26, 47, 30, 31, 48, 29, 49, 29, 50, 32, 51, 53, 54, 55, 32, 56, 57, 35, 58, 59, 60, 61, 62, 63, 64, 65 }, order { 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, double, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 14, below 37, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -11172, 10, -4 }, { 27036, 10, -4 }, { 12907, 10, -4 }, { -14161, 10, -4 }, { -45204, 10, -4 }, { -10809, 10, -4 }, { -5219, 10, -4 }, { -5294, 10, -4 }, { -19161, 10, -4 }, { 2204, 10, -4 }, { 8207, 10, -4 }, { -18055, 10, -4 }, { 2204, 10, -4 }, { -16029, 10, -4 }, { 12271, 10, -4 }, { 17034, 10, -4 }, { 2496, 10, -3 }, { 29825, 10, -4 }, { 6411, 10, -4 }, { 3407, 10, -3 }, { -2721, 10, -3 }, { -14655, 10, -4 }, { 15765, 10, -4 }, { 38708, 10, -4 }, { -37015, 10, -4 }, { -2446, 10, -3 }, { 46818, 10, -4 }, { -6579, 10, -4 }, { -3564, 10, -3 }, { 15909, 10, -4 }, { 5138, 10, -3 }, { 55414, 10, -4 }, { -27359, 10, -4 }, { -56367, 10, -4 }, { -26733, 10, -4 }, { -44, 10, -3 }, { -845, 10, -3 }, { -24083, 10, -4 }, { -24639, 10, -4 }, { -3089, 10, -4 }, { 12426, 10, -4 }, { -12918, 10, -4 }, { -28058, 10, -4 }, { 7755, 10, -4 }, { 7011, 10, -4 }, { -28634, 10, -4 }, { -622, 10, -3 }, { 36249, 10, -4 }, { -45476, 10, -4 }, { -23353, 10, -4 }, { 5009, 10, -3 }, { 16905, 10, -4 }, { 10652, 10, -4 }, { 26145, 10, -4 }, { 11005, 10, -4 }, { 58148, 10, -4 }, { 6528, 10, -3 }, { -33484, 10, -4 }, { -31956, 10, -4 }, { -62957, 10, -4 }, { -53304, 10, -4 }, { -62163, 10, -4 }, { -20581, 10, -4 }, { -22139, 10, -4 }, { -36744, 10, -4 } }, y { { -41012, 10, -4 }, { 26655, 10, -4 }, { -25942, 10, -4 }, { 32596, 10, -4 }, { -3458, 10, -4 }, { 17672, 10, -4 }, { -21919, 10, -4 }, { -8297, 10, -4 }, { -27489, 10, -4 }, { -22042, 10, -4 }, { -3653, 10, -4 }, { -41428, 10, -4 }, { -36262, 10, -4 }, { -6995, 10, -4 }, { 9733, 10, -4 }, { -12935, 10, -4 }, { 13329, 10, -4 }, { -9172, 10, -4 }, { 2162, 10, -3 }, { 427, 10, -3 }, { 1045, 10, -4 }, { -13847, 10, -4 }, { 31563, 10, -4 }, { -18392, 10, -4 }, { 2231, 10, -4 }, { -12663, 10, -4 }, { 8317, 10, -4 }, { 23489, 10, -4 }, { -4623, 10, -4 }, { 45927, 10, -4 }, { -14362, 10, -4 }, { -107, 10, -3 }, { 35336, 10, -4 }, { 4934, 10, -4 }, { 46843, 10, -4 }, { -28439, 10, -4 }, { -2079, 10, -4 }, { -28342, 10, -4 }, { -20719, 10, -4 }, { -15261, 10, -4 }, { -1853, 10, -3 }, { -48342, 10, -4 }, { -45465, 10, -4 }, { -43063, 10, -4 }, { -36516, 10, -4 }, { 6111, 10, -4 }, { -20297, 10, -4 }, { -28909, 10, -4 }, { 8573, 10, -4 }, { -18047, 10, -4 }, { 18634, 10, -4 }, { -29984, 10, -4 }, { 47924, 10, -4 }, { 4966, 10, -3 }, { 51624, 10, -4 }, { -2164, 10, -3 }, { 1957, 10, -4 }, { 38095, 10, -4 }, { 2654, 10, -3 }, { 4714, 10, -4 }, { 15352, 10, -4 }, { 1108, 10, -4 }, { 44258, 10, -4 }, { 55632, 10, -4 }, { 49528, 10, -4 } }, z { { 32333, 10, -4 }, { 402, 10, -4 }, { -5595, 10, -4 }, { 6609, 10, -4 }, { -34186, 10, -4 }, { 23812, 10, -4 }, { 12218, 10, -4 }, { 59, 10, -2 }, { 13886, 10, -4 }, { 25376, 10, -4 }, { 1367, 10, -4 }, { 19826, 10, -4 }, { 30726, 10, -4 }, { -4875, 10, -4 }, { 27, 10, -2 }, { -437, 10, -3 }, { -1737, 10, -4 }, { -8806, 10, -4 }, { 78, 10, -2 }, { -7538, 10, -4 }, { -2654, 10, -4 }, { -16947, 10, -4 }, { 6165, 10, -4 }, { -1455, 10, -3 }, { -12502, 10, -4 }, { -26795, 10, -4 }, { -11898, 10, -4 }, { 13595, 10, -4 }, { -24573, 10, -4 }, { 9332, 10, -4 }, { -18882, 10, -4 }, { -17562, 10, -4 }, { 11431, 10, -4 }, { -31258, 10, -4 }, { 21249, 10, -4 }, { 5883, 10, -4 }, { 14216, 10, -4 }, { 4182, 10, -4 }, { 20534, 10, -4 }, { 32163, 10, -4 }, { 23747, 10, -4 }, { 13037, 10, -4 }, { 21689, 10, -4 }, { 24155, 10, -4 }, { 40556, 10, -4 }, { 6814, 10, -4 }, { -1904, 10, -3 }, { -1571, 10, -3 }, { -10084, 10, -4 }, { -36169, 10, -4 }, { -1093, 10, -3 }, { -13454, 10, -4 }, { 18722, 10, -4 }, { 10388, 10, -4 }, { 138, 10, -3 }, { -23272, 10, -4 }, { -2095, 10, -3 }, { 279, 10, -3 }, { 1604, 10, -3 }, { -4, 10, 0 }, { -29824, 10, -4 }, { -22788, 10, -4 }, { 29929, 10, -4 }, { 16605, 10, -4 }, { 24736, 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 "028765EB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1109215, 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 { 61034, 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 { "10165383 225 17749398052862653815", "10675989 125 18196909224186410309", "10721379 63 17172909649333354383", "11115154 58 17774993592952402421", "11297750 10 17755316895637976722", "11445158 3 16954551179652765341", "11578080 2 17751935854495923484", "12156800 1 17341218529815483979", "12160290 23 17553805818097845892", "14279260 333 18194696873794804990", "14400156 260 18053652591546069017", "14790565 3 17338175004738068736", "15274700 242 18189906305647308338", "15324884 4 16746773499730181499", "15629462 23 18271536329363133847", "15775530 1 17686334678245082503", "17909252 39 17703497865929079652", "17980427 26 17611485041884883595", "19319366 153 17830191116000587713", "20775438 99 16982326114944276391", "21033648 29 17821719572334862525", "22182313 1 17905047306902879876", "23419403 2 18048331229580673758", "23559900 14 17273107285326924967", "238 59 17193736997801854805", "25222932 49 17472456191259175841", "3380486 145 17767130065915027726", "376196 1 17476598407378641261", "38695281 34 17267520387109713273", "44802255 64 16661230082525100598", "57527295 17 18337942484804785454", "57527585 103 18190467249259983200", "59755656 520 17825697494125499686", "70251023 43 17917143996102386149", "9658208 31 17895743132108395271", "9981440 41 17263255819712988840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68009, 10, -2 }, { 829, 10, -2 }, { 577, 10, -2 }, { 34, 10, -1 }, { 37, 10, -1 }, { 345, 10, -2 }, { -1, 10, -1 }, { 37, 10, -2 }, { -1008, 10, -2 }, { -231, 10, -2 }, { 675, 10, -2 }, { -404, 10, -2 }, { -288, 10, -2 }, { 3, 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 { 1496552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3682, 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 "2010.05.05" }, value ivec { 1, 8, 6, 7, 3, 9, 5, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.56", "10 0.5", "11 -0.14", "12 0.28", "13 0.28", "14 -0.14", "16 0.08", "17 0.14", "19 -0.09", "2 -0.28", "21 -0.15", "22 -0.15", "23 -0.04", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.81", "29 0.08", "3 -0.53", "30 0.18", "31 -0.15", "32 -0.15", "33 0.28", "34 0.28", "36 0.45", "4 -0.43", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.45", "56 0.15", "57 0.15", "6 -0.57", "7 -0.96", "8 0.79", "9 0.5" } }, { 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 { 82, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "5 2 15 17 19 23 rings", "6 1 7 9 10 12 13 rings", "6 11 15 16 17 18 20 rings", "6 14 21 22 25 26 29 rings", "6 18 20 24 27 31 32 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }