PC-Compounds ::= { { id { id cid 71188820 }, 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 }, element { o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 10, 13, 12, 34, 16, 36, 17, 37, 20, 38, 10, 14, 18, 14, 20, 30, 15, 18, 19, 20, 35, 11, 21, 12, 22, 23, 13, 24, 16, 25, 15, 17, 26, 27, 19, 28, 29, 31, 32, 33 }, order { 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 6, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 11, bottom 13, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 12, bottom 16, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 4, top 15, bottom 19, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 7, bottom 9, below 33, parity any, 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 }, conformers { { x { { 24706, 10, -4 }, { 29793, 10, -4 }, { 49178, 10, -4 }, { -34151, 10, -4 }, { -3216, 10, -3 }, { 2511, 10, -4 }, { -15358, 10, -4 }, { -7337, 10, -4 }, { -40457, 10, -4 }, { 13784, 10, -4 }, { 196, 10, -2 }, { 32469, 10, -4 }, { 36822, 10, -4 }, { -10898, 10, -4 }, { -16899, 10, -4 }, { 4611, 10, -3 }, { -31268, 10, -4 }, { 4152, 10, -4 }, { -41069, 10, -4 }, { -29528, 10, -4 }, { 9627, 10, -4 }, { 12732, 10, -4 }, { 21964, 10, -4 }, { 39982, 10, -4 }, { 41368, 10, -4 }, { 4133, 10, -3 }, { 55411, 10, -4 }, { -33083, 10, -4 }, { 13809, 10, -4 }, { -9028, 10, -4 }, { -39941, 10, -4 }, { -5123, 10, -3 }, { -3059, 10, -3 }, { 2636, 10, -3 }, { -49233, 10, -4 }, { 55149, 10, -4 }, { -43311, 10, -4 }, { -24392, 10, -4 } }, y { { -4791, 10, -4 }, { 7838, 10, -4 }, { 4351, 10, -4 }, { 26121, 10, -4 }, { -22932, 10, -4 }, { 397, 10, -4 }, { -14793, 10, -4 }, { 20241, 10, -4 }, { -9378, 10, -4 }, { -9683, 10, -4 }, { -13336, 10, -4 }, { -5395, 10, -4 }, { -5522, 10, -4 }, { -2116, 10, -4 }, { 1031, 10, -3 }, { 5747, 10, -4 }, { 13881, 10, -4 }, { 13945, 10, -4 }, { 3259, 10, -4 }, { -18147, 10, -4 }, { -18399, 10, -4 }, { -11261, 10, -4 }, { -24046, 10, -4 }, { -9781, 10, -4 }, { -15194, 10, -4 }, { 15513, 10, -4 }, { 5476, 10, -4 }, { 15708, 10, -4 }, { 18715, 10, -4 }, { -22735, 10, -4 }, { 1767, 10, -4 }, { 7246, 10, -4 }, { -27061, 10, -4 }, { 7228, 10, -4 }, { -14391, 10, -4 }, { 11654, 10, -4 }, { 28598, 10, -4 }, { -28141, 10, -4 } }, z { { 9035, 10, -4 }, { -17696, 10, -4 }, { 19225, 10, -4 }, { 3974, 10, -4 }, { 12796, 10, -4 }, { 225, 10, -4 }, { -1388, 10, -4 }, { -387, 10, -4 }, { -5049, 10, -4 }, { 1011, 10, -4 }, { -12674, 10, -4 }, { -1325, 10, -3 }, { 1319, 10, -4 }, { -842, 10, -4 }, { -1203, 10, -4 }, { 5447, 10, -4 }, { -2862, 10, -4 }, { 521, 10, -4 }, { 2282, 10, -4 }, { -483, 10, -4 }, { 6155, 10, -4 }, { -20936, 10, -4 }, { -12748, 10, -4 }, { -19881, 10, -4 }, { 3824, 10, -4 }, { 4182, 10, -4 }, { -31, 10, -3 }, { -13529, 10, -4 }, { 1438, 10, -4 }, { -1421, 10, -4 }, { 13101, 10, -4 }, { 1077, 10, -4 }, { -6775, 10, -4 }, { -26773, 10, -4 }, { -3637, 10, -4 }, { 21584, 10, -4 }, { 1843, 10, -4 }, { 15449, 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 "043E415400000001" }, { 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 { 393989, 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 { 86418, 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 { "10319926 262 18269255904024619914", "10646746 165 18413108338421737054", "11132069 177 18410294683502136357", "12173636 292 18194402182744431125", "12236239 1 17603303748024985738", "12403259 415 17918272082923087640", "12553582 1 18195258925540696935", "13140716 1 18265338494228733363", "13214271 11 18272080604455328212", "13296908 3 17917715677582018630", "13538477 17 18187370882871980550", "14178342 30 18334293128565743810", "15099037 37 18411976996453967162", "15219456 202 17989204824377411526", "15375358 24 18130782339363081334", "15788980 27 16298098791796300970", "16752209 62 18410571778076656103", "16945 1 18337113354537491477", "17349148 13 17022619780133294450", "17980427 23 18261107513266027116", "18186145 218 18120099385598204485", "19050596 39 18113618993023751050", "200 152 15285635495222396170", "20279233 1 17988644081868511790", "20510252 161 18129662989650948865", "21079973 296 18412262852239096074", "23402539 116 18409158922719809742", "23557571 272 18342744000938664500", "23559900 14 18269281162463582270", "2748010 2 18339636871309864493", "296302 2 17847056679561892020", "34934 24 18338508656273152967", "474 4 16951989438219805260", "5104073 3 18270680866134651002", "7615 1 17603311466070524676", "77492 1 17603310336304396886", "81228 2 18266756704708171241", "9709674 26 18343025445381385318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36232, 10, -2 }, { 904, 10, -2 }, { 21, 10, -1 }, { 118, 10, -2 }, { 338, 10, -2 }, { 24, 10, -2 }, { 1, 10, -2 }, { 28, 10, -2 }, { 181, 10, -2 }, { -24, 10, -1 }, { 17, 10, -2 }, { 144, 10, -2 }, { -14, 10, -2 }, { 71, 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 { 76558, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2004, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 33, 72, 24, 63, 56, 73, 81, 61, 77, 16, 44, 38, 41, 53, 75, 36, 50, 64, 76, 66, 25, 82, 26, 57, 54, 65, 11, 80, 79, 58, 4, 19, 39, 17, 27, 49, 62, 55, 37, 31, 68, 74, 2, 28, 35, 29, 14, 70, 7, 20, 47, 13, 10, 34, 5, 59, 69, 67, 18, 45, 48, 78, 23, 6, 51, 40, 12, 46, 8, 9, 71, 43, 32, 22, 21, 15, 52, 60, 3, 42, 30 } } } } }, 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 { "26", "1 -0.56", "10 0.54", "12 0.28", "13 0.28", "14 -0.07", "15 0.05", "16 0.28", "17 0.46", "18 0.04", "19 0.27", "2 -0.68", "20 0.92", "29 0.15", "3 -0.68", "30 0.4", "34 0.4", "35 0.36", "36 0.4", "37 0.4", "38 0.4", "4 -0.68", "5 -0.68", "6 0.05", "7 -0.85", "8 -0.57", "9 -0.9" } }, { 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 { 4, 10, 0 } }, { 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 { "17", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 7 cation", "1 7 donor", "1 9 cation", "1 9 donor", "3 6 8 18 cation", "5 1 10 11 12 13 rings", "5 6 8 14 15 18 rings", "7 7 9 14 15 17 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }