PC-Compounds ::= { { id { id cid 71532232 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43 }, aid2 { 12, 26, 15, 59, 23, 38, 27, 40, 25, 30, 34, 38, 24, 33, 69, 28, 34, 35, 38, 85, 86, 13, 15, 44, 14, 45, 46, 17, 18, 47, 16, 48, 19, 21, 49, 20, 50, 51, 52, 53, 54, 22, 55, 24, 25, 56, 57, 58, 23, 29, 27, 60, 30, 28, 61, 62, 63, 32, 64, 31, 65, 66, 67, 31, 68, 36, 70, 41, 71, 72, 37, 73, 74, 75, 39, 76, 39, 42, 77, 78, 79, 80, 43, 81, 82, 83, 84, 87, 88 }, order { single, single, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 15, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 18, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 16, bottom 12, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 21, bottom 19, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 27, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 32, bottom 23, below 64, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 16, lbottom 55, right 22, rtop 29, rbottom 23, parity opposite, type planar }, planar { left 32, ltop 27, lbottom 70, right 36, rtop 39, rbottom 76, parity same, type planar }, planar { left 37, ltop 34, lbottom 42, right 39, rtop 77, rbottom 36, parity opposite, 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, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 14678, 10, -4 }, { -3592, 10, -4 }, { -56018, 10, -4 }, { -55582, 10, -4 }, { 8235, 10, -4 }, { 56671, 10, -4 }, { -6691, 10, -4 }, { -64869, 10, -4 }, { 51643, 10, -4 }, { 15362, 10, -4 }, { -73459, 10, -4 }, { 8621, 10, -4 }, { 18689, 10, -4 }, { 14752, 10, -4 }, { -5245, 10, -4 }, { -16077, 10, -4 }, { 2535, 10, -3 }, { 1259, 10, -3 }, { -28517, 10, -4 }, { 29577, 10, -4 }, { -2008, 10, -3 }, { -33945, 10, -4 }, { -46377, 10, -4 }, { 41852, 10, -4 }, { 19569, 10, -4 }, { 2422, 10, -3 }, { -43495, 10, -4 }, { 24043, 10, -4 }, { -28498, 10, -4 }, { 45839, 10, -4 }, { 36554, 10, -4 }, { -3308, 10, -3 }, { 61257, 10, -4 }, { 1788, 10, -4 }, { 20715, 10, -4 }, { -20746, 10, -4 }, { -2043, 10, -4 }, { -64742, 10, -4 }, { -14491, 10, -4 }, { -55147, 10, -4 }, { 67089, 10, -4 }, { 7301, 10, -4 }, { 66295, 10, -4 }, { 7227, 10, -4 }, { 28333, 10, -4 }, { 2083, 10, -3 }, { 5411, 10, -4 }, { -8965, 10, -4 }, { -12119, 10, -4 }, { 21427, 10, -4 }, { 34027, 10, -4 }, { 21673, 10, -4 }, { 9914, 10, -4 }, { 4531, 10, -4 }, { -33374, 10, -4 }, { -23512, 10, -4 }, { -11756, 10, -4 }, { -28214, 10, -4 }, { -2629, 10, -4 }, { -50844, 10, -4 }, { 27474, 10, -4 }, { 33116, 10, -4 }, { 19882, 10, -4 }, { -40639, 10, -4 }, { -2751, 10, -3 }, { -35258, 10, -4 }, { -18626, 10, -4 }, { 40288, 10, -4 }, { 49927, 10, -4 }, { -35983, 10, -4 }, { 69689, 10, -4 }, { 5672, 10, -3 }, { 26822, 10, -4 }, { 12691, 10, -4 }, { 26758, 10, -4 }, { -14831, 10, -4 }, { -20541, 10, -4 }, { -64646, 10, -4 }, { -5403, 10, -3 }, { -47123, 10, -4 }, { 72428, 10, -4 }, { 13263, 10, -4 }, { 193, 10, -3 }, { 1408, 10, -3 }, { -72951, 10, -4 }, { -80671, 10, -4 }, { 7081, 10, -3 }, { 61154, 10, -4 } }, y { { -36269, 10, -4 }, { -13139, 10, -4 }, { -1442, 10, -4 }, { 15396, 10, -4 }, { 12801, 10, -4 }, { 17846, 10, -4 }, { 45366, 10, -4 }, { -22208, 10, -4 }, { -5507, 10, -4 }, { 38001, 10, -4 }, { -885, 10, -3 }, { -32818, 10, -4 }, { -23568, 10, -4 }, { -18421, 10, -4 }, { -26866, 10, -4 }, { -28332, 10, -4 }, { -8897, 10, -4 }, { -29986, 10, -4 }, { -20466, 10, -4 }, { 2997, 10, -4 }, { -42979, 10, -4 }, { -10009, 10, -4 }, { -3289, 10, -4 }, { 4049, 10, -4 }, { 14124, 10, -4 }, { -46578, 10, -4 }, { 1046, 10, -3 }, { 27047, 10, -4 }, { -4081, 10, -4 }, { 16674, 10, -4 }, { 28075, 10, -4 }, { 9644, 10, -4 }, { -7119, 10, -4 }, { 37569, 10, -4 }, { 50765, 10, -4 }, { 14936, 10, -4 }, { 28199, 10, -4 }, { -11764, 10, -4 }, { 23066, 10, -4 }, { 29481, 10, -4 }, { -20859, 10, -4 }, { 2687, 10, -3 }, { -29919, 10, -4 }, { -42039, 10, -4 }, { -28662, 10, -4 }, { -15101, 10, -4 }, { -12806, 10, -4 }, { -31836, 10, -4 }, { -24696, 10, -4 }, { -4937, 10, -4 }, { -14825, 10, -4 }, { -36019, 10, -4 }, { -26164, 10, -4 }, { -36641, 10, -4 }, { -23759, 10, -4 }, { -476, 10, -2 }, { -48944, 10, -4 }, { -43771, 10, -4 }, { -7886, 10, -4 }, { -9502, 10, -4 }, { -49721, 10, -4 }, { -43183, 10, -4 }, { -55324, 10, -4 }, { 17362, 10, -4 }, { 6777, 10, -4 }, { -6229, 10, -4 }, { -7819, 10, -4 }, { 37315, 10, -4 }, { -13621, 10, -4 }, { 3768, 10, -4 }, { -24, 10, -3 }, { -559, 10, -3 }, { 49083, 10, -4 }, { 57745, 10, -4 }, { 55332, 10, -4 }, { 12808, 10, -4 }, { 25142, 10, -4 }, { 3271, 10, -3 }, { 34422, 10, -4 }, { 32571, 10, -4 }, { -2353, 10, -3 }, { 17733, 10, -4 }, { 26615, 10, -4 }, { 35444, 10, -4 }, { -56, 10, -4 }, { -15402, 10, -4 }, { -39708, 10, -4 }, { -27784, 10, -4 } }, z { { 19104, 10, -4 }, { 13634, 10, -4 }, { -8762, 10, -4 }, { 13961, 10, -4 }, { -15564, 10, -4 }, { 5742, 10, -4 }, { -6115, 10, -4 }, { -4244, 10, -4 }, { -6879, 10, -4 }, { -5264, 10, -4 }, { -2087, 10, -3 }, { 6501, 10, -4 }, { -679, 10, -4 }, { -14628, 10, -4 }, { 9951, 10, -4 }, { -1063, 10, -4 }, { -20652, 10, -4 }, { -24486, 10, -4 }, { 2545, 10, -4 }, { -12183, 10, -4 }, { -3208, 10, -4 }, { -4039, 10, -4 }, { 1658, 10, -4 }, { -6726, 10, -4 }, { -1101, 10, -3 }, { 17446, 10, -4 }, { 8048, 10, -4 }, { -4985, 10, -4 }, { -16774, 10, -4 }, { 66, 10, -4 }, { -363, 10, -4 }, { 18893, 10, -4 }, { 3689, 10, -4 }, { -1695, 10, -4 }, { -10112, 10, -4 }, { 19113, 10, -4 }, { 9523, 10, -4 }, { -10672, 10, -4 }, { 8878, 10, -4 }, { 15477, 10, -4 }, { 2854, 10, -4 }, { 21224, 10, -4 }, { 12666, 10, -4 }, { 787, 10, -4 }, { -1742, 10, -4 }, { 5969, 10, -4 }, { -13865, 10, -4 }, { 19012, 10, -4 }, { -10516, 10, -4 }, { -30134, 10, -4 }, { -23742, 10, -4 }, { -25543, 10, -4 }, { -34398, 10, -4 }, { -21325, 10, -4 }, { 11733, 10, -4 }, { 6118, 10, -4 }, { -7039, 10, -4 }, { -10516, 10, -4 }, { 552, 10, -3 }, { 9556, 10, -4 }, { 27411, 10, -4 }, { 12096, 10, -4 }, { 12492, 10, -4 }, { 32, 10, -4 }, { -15907, 10, -4 }, { -25114, 10, -4 }, { -19518, 10, -4 }, { 3942, 10, -4 }, { -12715, 10, -4 }, { 27607, 10, -4 }, { 2416, 10, -4 }, { 13561, 10, -4 }, { -19041, 10, -4 }, { -12662, 10, -4 }, { -2213, 10, -4 }, { 27983, 10, -4 }, { 97, 10, -4 }, { 19833, 10, -4 }, { 5772, 10, -4 }, { 2224, 10, -3 }, { -6236, 10, -4 }, { 20391, 10, -4 }, { 30755, 10, -4 }, { 21915, 10, -4 }, { -25901, 10, -4 }, { -23691, 10, -4 }, { 11477, 10, -4 }, { 21972, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04437EC800000001" }, { 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 { 1383737, 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 { 65977, 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 { "10439779 11 18342740749326538106", "11513181 2 17845104986799697335", "12107698 1 17703507805026812181", "12156800 1 16087240860002250737", "12677640 9 18190743231549685018", "12838863 1 18342730819188765358", "14068700 675 18343585118712771944", "14117953 113 18267593407218871164", "14725015 67 18411128131028713576", "15001296 14 18260826046715519232", "16112460 7 18410296956014959844", "20028762 73 18273218565110620070", "20511986 3 17989205915516058129", "20764821 26 18267038325613530160", "24893992 56 18408323307400747303", "27425 322 16446711154592858973", "354706 35 17911247431508161389", "392239 28 18338521824721945348", "463206 1 18341344352258672064", "6371009 1 18342174518376786133", "66674814 147 18412547638957709249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 82302, 10, -2 }, { 1433, 10, -2 }, { 672, 10, -2 }, { 199, 10, -2 }, { 625, 10, -2 }, { 164, 10, -2 }, { 5, 10, -2 }, { -476, 10, -2 }, { 26, 10, -2 }, { -318, 10, -2 }, { -97, 10, -2 }, { 63, 10, -2 }, { -53, 10, -2 }, { -343, 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 { 1682951, 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 { 4717, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 2, 7, 4, 6, 3, 5 } } } } }, 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 { "51", "1 -0.56", "10 -0.47", "11 -0.8", "12 0.28", "15 0.28", "16 0.14", "17 0.14", "19 -0.29", "2 -0.68", "20 -0.12", "22 -0.28", "23 0.42", "24 0.11", "25 0.54", "26 0.28", "27 0.42", "28 0.12", "29 0.14", "3 -0.43", "30 0.54", "31 -0.14", "32 -0.29", "33 0.51", "34 0.62", "35 0.3", "36 -0.15", "37 -0.12", "38 0.78", "39 -0.15", "4 -0.56", "40 0.28", "41 -0.29", "42 0.14", "43 -0.3", "5 -0.57", "55 0.15", "59 0.4", "6 -0.57", "68 0.15", "69 0.4", "7 -0.57", "70 0.15", "76 0.15", "77 0.15", "8 -0.57", "81 0.15", "85 0.37", "86 0.37", "87 0.15", "88 0.15", "9 -0.87" } }, { 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 { 88, 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 11 donor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 43 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 cation", "1 9 donor", "6 20 24 25 28 30 31 rings" } } }, count { heavy-atom 43, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 78 } } }