PC-Compounds ::= { { id { id cid 54635595 }, 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 }, element { f, o, o, o, o, o, n, 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, 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, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37 }, aid2 { 35, 12, 25, 17, 24, 18, 21, 31, 13, 14, 18, 15, 21, 22, 29, 31, 67, 31, 32, 68, 12, 13, 16, 38, 15, 39, 40, 41, 17, 19, 42, 43, 44, 45, 46, 47, 48, 49, 20, 50, 51, 52, 26, 53, 54, 23, 55, 56, 57, 24, 27, 28, 58, 59, 60, 61, 62, 63, 29, 64, 30, 65, 30, 66, 33, 34, 35, 69, 36, 70, 37, 37, 71, 72 }, order { single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 17, bottom 19, below 42, 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, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 81026, 10, -4 }, { -41957, 10, -4 }, { -233, 10, -2 }, { -49252, 10, -4 }, { -5997, 10, -4 }, { 39619, 10, -4 }, { -50601, 10, -4 }, { -13963, 10, -4 }, { 31678, 10, -4 }, { 54365, 10, -4 }, { -40839, 10, -4 }, { -38084, 10, -4 }, { -53593, 10, -4 }, { -4669, 10, -3 }, { -23351, 10, -4 }, { -41428, 10, -4 }, { -32598, 10, -4 }, { -51696, 10, -4 }, { -5719, 10, -3 }, { -5624, 10, -3 }, { -7099, 10, -4 }, { -12681, 10, -4 }, { -1429, 10, -4 }, { -9939, 10, -4 }, { -45258, 10, -4 }, { -5717, 10, -3 }, { 12398, 10, -4 }, { -4314, 10, -4 }, { 17866, 10, -4 }, { 9551, 10, -4 }, { 41725, 10, -4 }, { 66975, 10, -4 }, { 678, 10, -2 }, { 78582, 10, -4 }, { 80232, 10, -4 }, { 91014, 10, -4 }, { 91839, 10, -4 }, { -32366, 10, -4 }, { -44168, 10, -4 }, { -5941, 10, -3 }, { -60323, 10, -4 }, { -46448, 10, -4 }, { -22164, 10, -4 }, { -2018, 10, -3 }, { -42515, 10, -4 }, { -32299, 10, -4 }, { -49906, 10, -4 }, { -31699, 10, -4 }, { -30533, 10, -4 }, { -57635, 10, -4 }, { -54935, 10, -4 }, { -67151, 10, -4 }, { -49068, 10, -4 }, { -66116, 10, -4 }, { -12726, 10, -4 }, { -3299, 10, -4 }, { -21018, 10, -4 }, { -48595, 10, -4 }, { -36663, 10, -4 }, { -53511, 10, -4 }, { -64339, 10, -4 }, { -60505, 10, -4 }, { -4747, 10, -3 }, { 18209, 10, -4 }, { -10417, 10, -4 }, { 13748, 10, -4 }, { 34925, 10, -4 }, { 54588, 10, -4 }, { 59303, 10, -4 }, { 7808, 10, -3 }, { 100052, 10, -4 }, { 101517, 10, -4 } }, y { { -21982, 10, -4 }, { -24777, 10, -4 }, { 5987, 10, -4 }, { 30364, 10, -4 }, { -13637, 10, -4 }, { -4556, 10, -4 }, { 7492, 10, -4 }, { -22011, 10, -4 }, { 14418, 10, -4 }, { 1188, 10, -3 }, { -14429, 10, -4 }, { -26823, 10, -4 }, { -6347, 10, -4 }, { 9109, 10, -4 }, { -31569, 10, -4 }, { -19016, 10, -4 }, { 15112, 10, -4 }, { 18839, 10, -4 }, { 16995, 10, -4 }, { 16691, 10, -4 }, { -12892, 10, -4 }, { -22265, 10, -4 }, { -87, 10, -3 }, { 871, 10, -3 }, { -37039, 10, -4 }, { 29942, 10, -4 }, { 1019, 10, -4 }, { 20088, 10, -4 }, { 12436, 10, -4 }, { 21903, 10, -4 }, { 6106, 10, -4 }, { 6832, 10, -4 }, { -5324, 10, -4 }, { 14011, 10, -4 }, { -10304, 10, -4 }, { 903, 10, -3 }, { -3125, 10, -4 }, { -7592, 10, -4 }, { -35009, 10, -4 }, { -11227, 10, -4 }, { -5938, 10, -4 }, { -937, 10, -4 }, { -41105, 10, -4 }, { -33432, 10, -4 }, { -10499, 10, -4 }, { -24264, 10, -4 }, { -25743, 10, -4 }, { 24921, 10, -4 }, { 16116, 10, -4 }, { 27489, 10, -4 }, { 16771, 10, -4 }, { 12671, 10, -4 }, { 10291, 10, -4 }, { 11988, 10, -4 }, { -32634, 10, -4 }, { -17673, 10, -4 }, { -16825, 10, -4 }, { -34735, 10, -4 }, { -43732, 10, -4 }, { -42032, 10, -4 }, { 36659, 10, -4 }, { 28423, 10, -4 }, { 35022, 10, -4 }, { -6702, 10, -4 }, { 27749, 10, -4 }, { 30847, 10, -4 }, { 22979, 10, -4 }, { 20788, 10, -4 }, { -11468, 10, -4 }, { 23496, 10, -4 }, { 14617, 10, -4 }, { -7005, 10, -4 } }, z { { -16405, 10, -4 }, { 12173, 10, -4 }, { 8255, 10, -4 }, { -6637, 10, -4 }, { -15643, 10, -4 }, { -2938, 10, -4 }, { -2123, 10, -4 }, { 4721, 10, -4 }, { 828, 10, -3 }, { 4762, 10, -4 }, { -10382, 10, -4 }, { -1359, 10, -4 }, { -6735, 10, -4 }, { 12149, 10, -4 }, { -1382, 10, -4 }, { -25055, 10, -4 }, { 14011, 10, -4 }, { -10316, 10, -4 }, { 20007, 10, -4 }, { -24526, 10, -4 }, { -3419, 10, -4 }, { 19313, 10, -4 }, { 3066, 10, -4 }, { 8903, 10, -4 }, { 18519, 10, -4 }, { -31681, 10, -4 }, { 2672, 10, -4 }, { 14684, 10, -4 }, { 8474, 10, -4 }, { 14482, 10, -4 }, { 2753, 10, -4 }, { 799, 10, -4 }, { -5991, 10, -4 }, { 3686, 10, -4 }, { -9894, 10, -4 }, { -216, 10, -4 }, { -7007, 10, -4 }, { -9738, 10, -4 }, { -5465, 10, -4 }, { 1164, 10, -4 }, { -15325, 10, -4 }, { 16483, 10, -4 }, { 3857, 10, -4 }, { -11695, 10, -4 }, { -31818, 10, -4 }, { -28015, 10, -4 }, { -26751, 10, -4 }, { 9249, 10, -4 }, { 24737, 10, -4 }, { 16949, 10, -4 }, { 30722, 10, -4 }, { 18569, 10, -4 }, { -29697, 10, -4 }, { -24572, 10, -4 }, { 22787, 10, -4 }, { 22525, 10, -4 }, { 23808, 10, -4 }, { 2868, 10, -3 }, { 19306, 10, -4 }, { 13343, 10, -4 }, { -26831, 10, -4 }, { -41999, 10, -4 }, { -32049, 10, -4 }, { -2161, 10, -4 }, { 19364, 10, -4 }, { 19032, 10, -4 }, { 12708, 10, -4 }, { 9661, 10, -4 }, { -8592, 10, -4 }, { 8971, 10, -4 }, { 2033, 10, -4 }, { -10045, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341AC4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1285165, 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 { 50796, 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 { "10119406 146 18271537394493677342", "10165383 225 18408601432419083109", "10369192 42 13623529065350878090", "10391435 84 18272363205483727480", "10577160 183 18187633675315817578", "10669705 162 17917720072019436382", "11007060 377 18114460157984178104", "11135926 11 18201440237924327567", "11200772 48 18334009493056803611", "11273773 118 17748823003690687695", "11578080 2 17823966845906937271", "12643181 29 18341896286332531498", "12645989 146 17915734495606225519", "13165053 103 17561367257845182663", "13782708 43 16558751222291408736", "14279260 333 17775005648223572981", "14856354 85 17822010951838804367", "15021287 119 17676493881736449900", "15183329 4 18342731906257881452", "15419008 91 18338781425921692128", "15439362 3 17982458096570622977", "21223535 225 16950276309067828420", "21756936 100 16660640744023112825", "21927370 108 17896892156820987643", "23559900 14 18131345362684888464", "23576562 1 18114459075610910157", "25269216 80 17970087710806889606", "3383291 50 18267868457510557074", "4073 2 18340775922865614098", "4107672 100 18186518825885105982", "44802255 64 18114174208474445055", "57527295 17 18338497704328893423", "6009941 240 18407761439261821070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7049, 10, -1 }, { 2419, 10, -2 }, { 362, 10, -2 }, { 217, 10, -2 }, { 6712, 10, -2 }, { 167, 10, -2 }, { 98, 10, -2 }, { -34, 10, -1 }, { 966, 10, -2 }, { -706, 10, -2 }, { -1, 10, -2 }, { -44, 10, -1 }, { -59, 10, -2 }, { 358, 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 { 1471022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3995, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 157, 121, 155, 23, 75, 88, 32, 149, 90, 26, 165, 145, 30, 163, 144, 133, 135, 166, 108, 95, 64, 55, 173, 146, 167, 36, 89, 147, 150, 156, 33, 38, 136, 98, 160, 148, 139, 51, 151, 127, 21, 126, 154, 42, 63, 72, 25, 78, 122, 101, 34, 22, 116, 153, 53, 56, 168, 68, 57, 137, 29, 143, 113, 37, 16, 82, 112, 162, 161, 15, 107, 158, 128, 117, 134, 44, 50, 171, 80, 41, 125, 152, 70, 77, 111, 85, 129, 142, 43, 28, 83, 99, 120, 164, 114, 172, 159, 39, 92, 100, 76, 170, 17, 27, 67, 96, 109, 130, 110, 47, 14, 140, 62, 132, 35, 13, 169, 59, 79, 60, 118, 87, 54, 94, 124, 8, 71, 141, 11, 40, 103, 97, 45, 18, 31, 86, 65, 106, 138, 73, 20, 66, 104, 69, 102, 10, 58, 5, 123, 131, 74, 48, 52, 24, 105, 46, 3, 115, 84, 4, 91, 93, 81, 2, 7, 119, 9, 12, 49, 61, 19, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.55", "12 0.28", "13 0.3", "14 0.3", "15 0.3", "17 0.28", "18 0.57", "2 -0.56", "20 0.06", "21 0.54", "22 0.3", "23 0.09", "24 0.08", "25 0.28", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.36", "30 -0.15", "31 0.69", "32 0.12", "33 -0.15", "34 -0.15", "35 0.19", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.57", "6 -0.57", "64 0.15", "65 0.15", "66 0.15", "67 0.37", "68 0.37", "69 0.15", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "8 -0.66", "9 -0.55" } }, { 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 { 88, 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 { "10", "1 10 donor", "1 2 acceptor", "1 26 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "6 23 24 27 28 29 30 rings", "6 32 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }