PC-Compounds ::= { { id { id cid 70289502 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 10, 19, 13, 21, 17, 22, 15, 35, 15, 19, 8, 9, 25, 26, 10, 27, 28, 11, 15, 29, 30, 12, 31, 13, 14, 16, 18, 32, 17, 33, 18, 34, 20, 23, 24, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 7, lbottom 15, right 11, rtop 12, rbottom 31, parity any, type planar } }, 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 }, conformers { { x { { -7332, 10, -4 }, { 11814, 10, -4 }, { -31671, 10, -4 }, { 44431, 10, -4 }, { 48553, 10, -4 }, { -19534, 10, -4 }, { 17724, 10, -4 }, { 12564, 10, -4 }, { 26219, 10, -4 }, { 371, 10, -3 }, { 21691, 10, -4 }, { 7792, 10, -4 }, { 3376, 10, -4 }, { -1053, 10, -4 }, { 40772, 10, -4 }, { -9885, 10, -4 }, { -18729, 10, -4 }, { -14313, 10, -4 }, { -18424, 10, -4 }, { -29102, 10, -4 }, { 18989, 10, -4 }, { -4017, 10, -3 }, { -26715, 10, -4 }, { -40708, 10, -4 }, { 9269, 10, -4 }, { 23334, 10, -4 }, { 20979, 10, -4 }, { 6885, 10, -4 }, { 9243, 10, -4 }, { 495, 10, -4 }, { 28323, 10, -4 }, { 2237, 10, -4 }, { -13348, 10, -4 }, { -20645, 10, -4 }, { 53982, 10, -4 }, { 25552, 10, -4 }, { 25147, 10, -4 }, { 12062, 10, -4 }, { -41322, 10, -4 }, { -368, 10, -2 }, { -50086, 10, -4 }, { -18292, 10, -4 }, { -24503, 10, -4 }, { -35442, 10, -4 }, { -48871, 10, -4 }, { -42485, 10, -4 } }, y { { 27669, 10, -4 }, { -23996, 10, -4 }, { -26511, 10, -4 }, { 17309, 10, -4 }, { -2669, 10, -4 }, { 29484, 10, -4 }, { 13475, 10, -4 }, { 23568, 10, -4 }, { 2701, 10, -4 }, { 34119, 10, -4 }, { -9222, 10, -4 }, { -1382, 10, -3 }, { -21004, 10, -4 }, { -109, 10, -2 }, { 5129, 10, -4 }, { -2527, 10, -3 }, { -22353, 10, -4 }, { -15168, 10, -4 }, { 25954, 10, -4 }, { 19103, 10, -4 }, { -36284, 10, -4 }, { -23178, 10, -4 }, { 1519, 10, -3 }, { 16675, 10, -4 }, { 884, 10, -3 }, { 18615, 10, -4 }, { 28545, 10, -4 }, { 18325, 10, -4 }, { 39446, 10, -4 }, { 41636, 10, -4 }, { -16488, 10, -4 }, { -5324, 10, -4 }, { -30858, 10, -4 }, { -12553, 10, -4 }, { 19056, 10, -4 }, { -37049, 10, -4 }, { -36591, 10, -4 }, { -44759, 10, -4 }, { -12339, 10, -4 }, { -27916, 10, -4 }, { -2724, 10, -3 }, { 8226, 10, -4 }, { 24013, 10, -4 }, { 10246, 10, -4 }, { 117, 10, -2 }, { 19474, 10, -4 } }, z { { 7392, 10, -4 }, { 16679, 10, -4 }, { -2557, 10, -4 }, { 1045, 10, -4 }, { -8871, 10, -4 }, { -12042, 10, -4 }, { 4976, 10, -4 }, { -53, 10, -2 }, { -1376, 10, -4 }, { 1196, 10, -4 }, { -5723, 10, -4 }, { -4722, 10, -4 }, { 6391, 10, -4 }, { -15105, 10, -4 }, { -3587, 10, -4 }, { 7118, 10, -4 }, { -3267, 10, -4 }, { -14378, 10, -4 }, { -387, 10, -4 }, { 7418, 10, -4 }, { 15791, 10, -4 }, { -13523, 10, -4 }, { 21678, 10, -4 }, { 1152, 10, -4 }, { 10201, 10, -4 }, { 12876, 10, -4 }, { -10259, 10, -4 }, { -1307, 10, -3 }, { 9007, 10, -4 }, { -6105, 10, -4 }, { -1036, 10, -3 }, { -23842, 10, -4 }, { 15777, 10, -4 }, { -22787, 10, -4 }, { -353, 10, -4 }, { 24503, 10, -4 }, { 675, 10, -3 }, { 15887, 10, -4 }, { -1458, 10, -3 }, { -22805, 10, -4 }, { -11276, 10, -4 }, { 22383, 10, -4 }, { 27772, 10, -4 }, { 2608, 10, -3 }, { 6294, 10, -4 }, { -9178, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430885E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735492, 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 { 35583, 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 { "104564 63 18053960720461817812", "1100329 8 18411705404171059497", "11578080 2 16085604765341361332", "12156800 1 18053065610764687481", "12293681 4 18049160274443934994", "12422481 6 18055662700427074115", "12633257 1 16964645546741127817", "12788726 201 18265049318402164560", "13140716 1 18340476838159298152", "14117953 113 17476630989548895997", "14251751 93 18412830157547896384", "14866123 147 18192427477452524434", "17357779 13 18129090307005988837", "17492 54 18338504250058928221", "19591789 44 17762627187937082798", "19930381 70 16539887222815147703", "20600515 1 17464518073302971692", "21041028 32 18052260879610931695", "21236236 1 18270684281214061700", "23419403 2 17059483175134056920", "238 59 17760915248106152717", "2818148 4 18337944585048788218", "3052486 1 18337382824980435256", "469060 322 17822288019920262493", "6438718 38 18059584623584617868", "81228 2 18267582597276713048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 678, 10, -2 }, { 501, 10, -2 }, { 15, 10, -1 }, { 253, 10, -2 }, { 4, 10, -2 }, { 38, 10, -2 }, { 128, 10, -2 }, { -86, 10, -2 }, { -213, 10, -2 }, { 87, 10, -2 }, { -6, 10, -1 }, { -64, 10, -2 }, { -179, 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 { 939936, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2636, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 14, 30, 35, 24, 25, 27, 16, 3, 42, 23, 7, 12, 37, 1, 29, 8, 4, 40, 22, 9, 31, 20, 32, 15, 41, 36, 33, 28, 26, 11, 18, 17, 43, 39, 13, 10, 34, 21, 38, 5, 6, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.43", "10 0.28", "11 -0.18", "12 0.03", "13 0.08", "14 -0.15", "15 0.71", "16 -0.15", "17 0.08", "18 -0.15", "19 0.71", "2 -0.36", "20 -0.12", "21 0.28", "22 0.28", "23 0.14", "24 -0.3", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.65", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 0.14", "9 -0.12" } }, { 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 { 1, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 15 anion", "6 12 13 14 16 17 18 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }