PC-Compounds ::= { { id { id cid 60193866 }, 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 }, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 19, 24, 60, 26, 30, 33, 9, 13, 19, 15, 16, 26, 14, 22, 50, 9, 10, 11, 12, 34, 35, 14, 18, 15, 36, 37, 16, 38, 39, 14, 24, 40, 41, 42, 43, 44, 19, 20, 21, 45, 22, 25, 23, 46, 47, 23, 48, 49, 27, 51, 52, 53, 54, 28, 55, 29, 30, 56, 30, 57, 31, 58, 59, 32, 61, 62, 63, 64, 65, 66, 67, 68 }, order { double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 24, below 40, 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 }, conformers { { x { { 9872, 10, -4 }, { 46632, 10, -4 }, { -53694, 10, -4 }, { 6051, 10, -4 }, { 1602, 10, -3 }, { -32609, 10, -4 }, { 24448, 10, -4 }, { -474, 10, -3 }, { 3737, 10, -4 }, { 482, 10, -3 }, { -12417, 10, -4 }, { -14951, 10, -4 }, { 25945, 10, -4 }, { 18474, 10, -4 }, { -23722, 10, -4 }, { -25945, 10, -4 }, { 31032, 10, -4 }, { 244, 10, -3 }, { 18052, 10, -4 }, { 34374, 10, -4 }, { 44268, 10, -4 }, { 14921, 10, -4 }, { 49204, 10, -4 }, { 34701, 10, -4 }, { -9037, 10, -4 }, { -46423, 10, -4 }, { 16473, 10, -4 }, { -7642, 10, -4 }, { -52573, 10, -4 }, { 4946, 10, -4 }, { -67595, 10, -4 }, { -74289, 10, -4 }, { 19225, 10, -4 }, { 7077, 10, -4 }, { -2212, 10, -4 }, { -5517, 10, -4 }, { -16846, 10, -4 }, { -19861, 10, -4 }, { -9822, 10, -4 }, { 32234, 10, -4 }, { -19786, 10, -4 }, { -29088, 10, -4 }, { -33139, 10, -4 }, { -21893, 10, -4 }, { 31418, 10, -4 }, { 31755, 10, -4 }, { 30663, 10, -4 }, { 43411, 10, -4 }, { 50191, 10, -4 }, { 34381, 10, -4 }, { 54224, 10, -4 }, { 55385, 10, -4 }, { 37384, 10, -4 }, { 29706, 10, -4 }, { -1901, 10, -3 }, { 26531, 10, -4 }, { -16552, 10, -4 }, { -50448, 10, -4 }, { -48131, 10, -4 }, { 5205, 10, -3 }, { -72166, 10, -4 }, { -6983, 10, -3 }, { -70315, 10, -4 }, { -85077, 10, -4 }, { -72669, 10, -4 }, { 25175, 10, -4 }, { 24196, 10, -4 }, { 18239, 10, -4 } }, y { { 39384, 10, -4 }, { 64, 10, -4 }, { 7451, 10, -4 }, { -62727, 10, -4 }, { 17738, 10, -4 }, { 12743, 10, -4 }, { -18171, 10, -4 }, { 3356, 10, -4 }, { 15585, 10, -4 }, { -8163, 10, -4 }, { 7027, 10, -4 }, { -277, 10, -4 }, { 6712, 10, -4 }, { -618, 10, -3 }, { 17102, 10, -4 }, { 10218, 10, -4 }, { 31734, 10, -4 }, { -22038, 10, -4 }, { 30085, 10, -4 }, { 45843, 10, -4 }, { 32387, 10, -4 }, { -28013, 10, -4 }, { 4246, 10, -3 }, { 7218, 10, -4 }, { -30188, 10, -4 }, { 11137, 10, -4 }, { -41625, 10, -4 }, { -43813, 10, -4 }, { 14139, 10, -4 }, { -49443, 10, -4 }, { 1194, 10, -3 }, { 14209, 10, -4 }, { -67896, 10, -4 }, { 13878, 10, -4 }, { 24749, 10, -4 }, { 10897, 10, -4 }, { -2069, 10, -4 }, { -9785, 10, -4 }, { -1763, 10, -4 }, { 7499, 10, -4 }, { 26938, 10, -4 }, { 18465, 10, -4 }, { 6789, 10, -4 }, { 19738, 10, -4 }, { 24482, 10, -4 }, { 47771, 10, -4 }, { 54102, 10, -4 }, { 36737, 10, -4 }, { 23225, 10, -4 }, { -19574, 10, -4 }, { 37786, 10, -4 }, { 5066, 10, -3 }, { 17465, 10, -4 }, { 2709, 10, -4 }, { -2607, 10, -3 }, { -45372, 10, -4 }, { -49987, 10, -4 }, { 24543, 10, -4 }, { 749, 10, -3 }, { 5, 10, -2 }, { 18663, 10, -4 }, { 1705, 10, -4 }, { 7342, 10, -4 }, { 12539, 10, -4 }, { 24459, 10, -4 }, { -66989, 10, -4 }, { -63395, 10, -4 }, { -78597, 10, -4 } }, z { { 2068, 10, -4 }, { -1362, 10, -3 }, { -14764, 10, -4 }, { 7833, 10, -4 }, { -3683, 10, -4 }, { -6561, 10, -4 }, { 21, 10, -4 }, { -6568, 10, -4 }, { -11597, 10, -4 }, { -3718, 10, -4 }, { 6438, 10, -4 }, { -177, 10, -2 }, { -3689, 10, -4 }, { -263, 10, -3 }, { 4257, 10, -4 }, { -19336, 10, -4 }, { 10827, 10, -4 }, { -908, 10, -4 }, { 275, 10, -3 }, { 161, 10, -2 }, { 2925, 10, -4 }, { 1187, 10, -4 }, { 13519, 10, -4 }, { -16206, 10, -4 }, { 275, 10, -4 }, { -5503, 10, -4 }, { 408, 10, -3 }, { 3176, 10, -4 }, { 7934, 10, -4 }, { 5003, 10, -4 }, { 7507, 10, -4 }, { 20989, 10, -4 }, { 9594, 10, -4 }, { -2192, 10, -3 }, { -11851, 10, -4 }, { 14042, 10, -4 }, { 10717, 10, -4 }, { -15423, 10, -4 }, { -27288, 10, -4 }, { 5227, 10, -4 }, { 1483, 10, -4 }, { 13662, 10, -4 }, { -26843, 10, -4 }, { -22931, 10, -4 }, { 19102, 10, -4 }, { 26538, 10, -4 }, { 9921, 10, -4 }, { -7097, 10, -4 }, { 2434, 10, -4 }, { 1263, 10, -4 }, { 22069, 10, -4 }, { 9784, 10, -4 }, { -18909, 10, -4 }, { -24859, 10, -4 }, { -922, 10, -4 }, { 5526, 10, -4 }, { 4032, 10, -4 }, { 10624, 10, -4 }, { 15424, 10, -4 }, { -21683, 10, -4 }, { 139, 10, -4 }, { 4242, 10, -4 }, { 28531, 10, -4 }, { 20206, 10, -4 }, { 24474, 10, -4 }, { 442, 10, -4 }, { 18255, 10, -4 }, { 11699, 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 "03967C4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 832973, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66148, 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 18261128373764077716", "10190108 129 18193862378359594897", "1100329 8 18410846660378807074", "11014199 57 17256811088051930350", "11578080 2 18194412314772865556", "12342043 65 17679320576819806737", "12788726 201 17621574525706317703", "13140716 1 18410282645004139820", "13540713 4 17841448221911752108", "13692114 37 18263085590624628171", "13726171 33 17758968400041388236", "13955234 65 18339081489025379065", "140371 6 16752960936816219758", "14955137 171 18193267503993078538", "15775530 1 17981056524414486892", "15927050 60 18341610489943864534", "16114785 44 18053102010681429859", "17980427 26 18269816684297104061", "19319366 153 18343294882229292725", "21033648 29 18266469882518854281", "21796203 349 17907037088195530387", "22182313 1 17625553650620665700", "23558518 356 18053096508463983100", "23559900 14 17975962177905562077", "23845131 108 18337950216124946481", "244849 19 17699590326722946884", "2747138 104 17545030507890556314", "3178227 256 18337679624426766712", "4058900 60 18412547625973178249", "4408954 87 17838360797540626715", "4409770 3 17397232385030481663", "653340 110 17978510059172849979", "6695519 79 18339096977004613649", "6697151 62 17614819848668833973", "79837 15 18050557740547844425", "86090 222 17388283177399942531", "9658208 31 18267037235045434076", "9777508 108 18122347053621630624", "9896288 288 15817350144697152523" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6407, 10, -1 }, { 1086, 10, -2 }, { 891, 10, -2 }, { 153, 10, -2 }, { 1979, 10, -2 }, { 1726, 10, -2 }, { -19, 10, -2 }, { -1645, 10, -2 }, { 413, 10, -2 }, { -969, 10, -2 }, { 534, 10, -2 }, { 74, 10, -2 }, { -94, 10, -2 }, { 79, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1373435, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3518, 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 { 1, 25, 33, 31, 5, 22, 18, 21, 12, 19, 24, 28, 13, 10, 20, 29, 9, 6, 7, 30, 8, 17, 11, 14, 27, 26, 4, 15, 23, 16, 34, 3, 2, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.57", "10 -0.18", "13 0.48", "14 -0.33", "15 0.3", "16 0.3", "17 0.05", "19 0.58", "2 -0.68", "22 -0.15", "24 0.28", "25 -0.15", "26 0.57", "27 -0.15", "28 -0.15", "29 0.06", "3 -0.57", "30 0.08", "33 0.28", "4 -0.36", "5 -0.66", "50 0.27", "55 0.15", "56 0.15", "57 0.15", "6 -0.66", "60 0.4", "7 0.03", "8 0.18", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 94, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "4 17 20 21 23 rings", "5 7 10 14 18 22 rings", "6 18 22 25 27 28 30 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 33, 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 1 } } }