PC-Compounds ::= { { id { id cid 10963521 }, 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, 89, 90 }, element { p, p, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 48, 49, 50 }, aid2 { 17, 27, 28, 18, 29, 30, 13, 14, 7, 13, 61, 8, 14, 62, 8, 9, 51, 10, 52, 11, 53, 54, 12, 55, 56, 12, 57, 58, 59, 60, 15, 16, 17, 19, 18, 20, 21, 22, 23, 63, 24, 64, 25, 65, 26, 66, 25, 67, 26, 68, 69, 70, 31, 35, 32, 36, 33, 37, 34, 38, 39, 71, 40, 72, 41, 73, 42, 74, 43, 75, 44, 76, 45, 77, 46, 78, 47, 79, 48, 80, 49, 81, 50, 82, 47, 83, 48, 84, 49, 85, 50, 86, 87, 88, 89, 90 }, order { single, single, single, single, single, single, 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, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 9, bottom 8, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 7, below 52, parity counterclockwise, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { 37179, 10, -4 }, { -35429, 10, -4 }, { 196, 10, -2 }, { -18749, 10, -4 }, { 16526, 10, -4 }, { -18663, 10, -4 }, { 2198, 10, -4 }, { -4487, 10, -4 }, { -1076, 10, -4 }, { -1977, 10, -4 }, { 183, 10, -3 }, { -5259, 10, -4 }, { 24079, 10, -4 }, { -24638, 10, -4 }, { 38688, 10, -4 }, { -39327, 10, -4 }, { 45576, 10, -4 }, { -45265, 10, -4 }, { 45536, 10, -4 }, { -47252, 10, -4 }, { 59311, 10, -4 }, { -59129, 10, -4 }, { 59271, 10, -4 }, { -61116, 10, -4 }, { 66158, 10, -4 }, { -67053, 10, -4 }, { 27678, 10, -4 }, { 50351, 10, -4 }, { -47682, 10, -4 }, { -2756, 10, -3 }, { 31292, 10, -4 }, { 55362, 10, -4 }, { -50963, 10, -4 }, { -32905, 10, -4 }, { 16801, 10, -4 }, { 5542, 10, -3 }, { -53778, 10, -4 }, { -16198, 10, -4 }, { 2403, 10, -3 }, { 65441, 10, -4 }, { -60337, 10, -4 }, { -26889, 10, -4 }, { 9541, 10, -4 }, { 65497, 10, -4 }, { -63151, 10, -4 }, { -10185, 10, -4 }, { 13155, 10, -4 }, { 70507, 10, -4 }, { -66431, 10, -4 }, { -15529, 10, -4 }, { -1527, 10, -4 }, { -74, 10, -4 }, { -11691, 10, -4 }, { 4588, 10, -4 }, { 8563, 10, -4 }, { -786, 10, -3 }, { 12642, 10, -4 }, { -1362, 10, -4 }, { -16095, 10, -4 }, { -2365, 10, -4 }, { 21217, 10, -4 }, { -24367, 10, -4 }, { 40347, 10, -4 }, { -42806, 10, -4 }, { 65406, 10, -4 }, { -64506, 10, -4 }, { 64608, 10, -4 }, { -6729, 10, -3 }, { 76864, 10, -4 }, { -77853, 10, -4 }, { 39826, 10, -4 }, { 5156, 10, -3 }, { -46336, 10, -4 }, { -41894, 10, -4 }, { 13799, 10, -4 }, { 51958, 10, -4 }, { -51672, 10, -4 }, { -11854, 10, -4 }, { 26876, 10, -4 }, { 69347, 10, -4 }, { -62896, 10, -4 }, { -31077, 10, -4 }, { 1059, 10, -4 }, { 69468, 10, -4 }, { -67923, 10, -4 }, { -1326, 10, -4 }, { 7499, 10, -4 }, { 7836, 10, -3 }, { -73737, 10, -4 }, { -10841, 10, -4 } }, y { { -12337, 10, -4 }, { -13196, 10, -4 }, { 9208, 10, -4 }, { 7482, 10, -4 }, { 2382, 10, -3 }, { 24817, 10, -4 }, { 2528, 10, -3 }, { 27623, 10, -4 }, { 36435, 10, -4 }, { 41772, 10, -4 }, { 50353, 10, -4 }, { 52686, 10, -4 }, { 15787, 10, -4 }, { 14837, 10, -4 }, { 15562, 10, -4 }, { 1339, 10, -3 }, { 3871, 10, -4 }, { 1614, 10, -4 }, { 27687, 10, -4 }, { 24416, 10, -4 }, { 4304, 10, -4 }, { 866, 10, -4 }, { 28118, 10, -4 }, { 23666, 10, -4 }, { 16427, 10, -4 }, { 11892, 10, -4 }, { -9881, 10, -4 }, { -24158, 10, -4 }, { -2563, 10, -3 }, { -7437, 10, -4 }, { 242, 10, -4 }, { -32897, 10, -4 }, { -36208, 10, -4 }, { 3428, 10, -4 }, { -1813, 10, -3 }, { -24464, 10, -4 }, { -24565, 10, -4 }, { -13904, 10, -4 }, { 2113, 10, -4 }, { -41941, 10, -4 }, { -45721, 10, -4 }, { 7823, 10, -4 }, { -16259, 10, -4 }, { -33511, 10, -4 }, { -3408, 10, -3 }, { -9509, 10, -4 }, { -6138, 10, -4 }, { -42248, 10, -4 }, { -44657, 10, -4 }, { 1354, 10, -4 }, { 15842, 10, -4 }, { 20629, 10, -4 }, { 35868, 10, -4 }, { 35028, 10, -4 }, { 42738, 10, -4 }, { 43446, 10, -4 }, { 51618, 10, -4 }, { 57941, 10, -4 }, { 53048, 10, -4 }, { 62453, 10, -4 }, { 29205, 10, -4 }, { 30399, 10, -4 }, { 36889, 10, -4 }, { 33656, 10, -4 }, { -4336, 10, -4 }, { -7962, 10, -4 }, { 37553, 10, -4 }, { 32242, 10, -4 }, { 16767, 10, -4 }, { 11302, 10, -4 }, { 6775, 10, -4 }, { -32823, 10, -4 }, { -37226, 10, -4 }, { 8688, 10, -4 }, { -26066, 10, -4 }, { -17797, 10, -4 }, { -16466, 10, -4 }, { -22379, 10, -4 }, { 9948, 10, -4 }, { -48743, 10, -4 }, { -53956, 10, -4 }, { 16244, 10, -4 }, { -22667, 10, -4 }, { -33732, 10, -4 }, { -33239, 10, -4 }, { -1453, 10, -3 }, { -4679, 10, -4 }, { -49284, 10, -4 }, { -5206, 10, -3 }, { 4781, 10, -4 } }, z { { 5402, 10, -4 }, { -4235, 10, -4 }, { 21902, 10, -4 }, { -22664, 10, -4 }, { 4162, 10, -4 }, { -7267, 10, -4 }, { 5664, 10, -4 }, { -7993, 10, -4 }, { 15683, 10, -4 }, { -13378, 10, -4 }, { 10096, 10, -4 }, { -32, 10, -2 }, { 12546, 10, -4 }, { -14785, 10, -4 }, { 9855, 10, -4 }, { -13099, 10, -4 }, { 6625, 10, -4 }, { -8556, 10, -4 }, { 10689, 10, -4 }, { -1629, 10, -3 }, { 4227, 10, -4 }, { -7203, 10, -4 }, { 8292, 10, -4 }, { -14937, 10, -4 }, { 5062, 10, -4 }, { -10395, 10, -4 }, { -9993, 10, -4 }, { 1038, 10, -4 }, { 1014, 10, -4 }, { 11198, 10, -4 }, { -18884, 10, -4 }, { 10688, 10, -4 }, { -7466, 10, -4 }, { 18124, 10, -4 }, { -12864, 10, -4 }, { -11954, 10, -4 }, { 13516, 10, -4 }, { 16065, 10, -4 }, { -30646, 10, -4 }, { 7342, 10, -4 }, { -3444, 10, -4 }, { 29917, 10, -4 }, { -24626, 10, -4 }, { -15298, 10, -4 }, { 17538, 10, -4 }, { 27858, 10, -4 }, { -33517, 10, -4 }, { -5651, 10, -4 }, { 9058, 10, -4 }, { 34783, 10, -4 }, { 9823, 10, -4 }, { -15205, 10, -4 }, { 18401, 10, -4 }, { 24968, 10, -4 }, { -16268, 10, -4 }, { -22484, 10, -4 }, { 8754, 10, -4 }, { 17331, 10, -4 }, { -1546, 10, -4 }, { -7242, 10, -4 }, { -3063, 10, -4 }, { -981, 10, -4 }, { 13255, 10, -4 }, { -19904, 10, -4 }, { 1923, 10, -4 }, { -3996, 10, -4 }, { 8968, 10, -4 }, { -17447, 10, -4 }, { 3257, 10, -4 }, { -9403, 10, -4 }, { -17473, 10, -4 }, { 20875, 10, -4 }, { -17254, 10, -4 }, { 15124, 10, -4 }, { -6065, 10, -4 }, { -19778, 10, -4 }, { 20416, 10, -4 }, { 10815, 10, -4 }, { -37608, 10, -4 }, { 14853, 10, -4 }, { -10046, 10, -4 }, { 3535, 10, -3 }, { -26852, 10, -4 }, { -25404, 10, -4 }, { 27259, 10, -4 }, { 31635, 10, -4 }, { -42673, 10, -4 }, { -8251, 10, -4 }, { 12186, 10, -4 }, { 4396, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A74A4100000001" }, { 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 { 1639352, 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 { 55827, 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 { "11093857 51 15358521090346313027", "117089 54 18408885165488333975", "12107698 1 18125712397296423372", "12608794 3 17913785924403798985", "13636023 20 18336814377257970099", "13782708 43 18409169917446431362", "13811026 1 18410005541988099518", "14068700 675 18114745932561067270", "15361156 5 17241061902359788246", "15911013 46 18190175681654211982" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 101497, 10, -2 }, { 1847, 10, -2 }, { 692, 10, -2 }, { 288, 10, -2 }, { 34, 10, -1 }, { 2, 10, -1 }, { 1, 10, -1 }, { -1981, 10, -2 }, { -41, 10, -2 }, { -17, 10, -2 }, { 46, 10, -2 }, { -89, 10, -2 }, { 9, 10, -2 }, { 424, 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 { 2181155, 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 { 5541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 23, 91, 28, 56, 69, 79, 30, 84, 18, 9, 66, 17, 21, 13, 96, 55, 58, 37, 42, 3, 83, 27, 20, 26, 80, 97, 2, 100, 67, 41, 5, 32, 81, 86, 39, 36, 6, 11, 50, 54, 85, 63, 53, 74, 92, 40, 59, 90, 71, 98, 62, 52, 82, 72, 78, 31, 94, 15, 73, 75, 61, 87, 43, 16, 48, 68, 10, 70, 57, 95, 49, 60, 38, 45, 99, 29, 14, 19, 4, 88, 51, 77, 89, 35, 7, 65, 47, 93, 33, 24, 25, 8, 76, 22, 34, 64, 46, 44 } } } } }, 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 { "76", "1 -0.04", "13 0.54", "14 0.54", "15 0.09", "16 0.09", "17 0.01", "18 0.01", "19 -0.15", "2 -0.04", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.01", "28 0.01", "29 0.01", "3 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Software", release "2019.06.18" }, value slist { "11", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 15 17 19 21 23 25 rings", "6 16 18 20 22 24 26 rings", "6 27 31 35 39 43 47 rings", "6 28 32 36 40 44 48 rings", "6 29 33 37 41 45 49 rings", "6 30 34 38 42 46 50 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 50, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }