PC-Compounds ::= { { id { id cid 68903037 }, 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 }, element { br, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 25, 8, 13, 14, 22, 11, 12, 37, 17, 20, 19, 21, 40, 19, 20, 9, 10, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 15, 18, 17, 38, 17, 18, 19, 39, 41, 23, 24, 42, 43, 44, 25, 45, 26, 46, 27, 27, 47, 48 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 75754, 10, -4 }, { -3685, 10, -3 }, { -18392, 10, -4 }, { -71909, 10, -4 }, { -1265, 10, -4 }, { 2713, 10, -3 }, { 21727, 10, -4 }, { -44267, 10, -4 }, { -50631, 10, -4 }, { -55017, 10, -4 }, { -61826, 10, -4 }, { -66027, 10, -4 }, { -23386, 10, -4 }, { -14204, 10, -4 }, { -18933, 10, -4 }, { 3815, 10, -4 }, { -5362, 10, -4 }, { -583, 10, -4 }, { 17282, 10, -4 }, { 12054, 10, -4 }, { 40207, 10, -4 }, { -8299, 10, -4 }, { 49784, 10, -4 }, { 43622, 10, -4 }, { 62774, 10, -4 }, { 56613, 10, -4 }, { 66189, 10, -4 }, { -37711, 10, -4 }, { -43055, 10, -4 }, { -54721, 10, -4 }, { -59462, 10, -4 }, { -50595, 10, -4 }, { -57705, 10, -4 }, { -66647, 10, -4 }, { -73897, 10, -4 }, { -62098, 10, -4 }, { -79145, 10, -4 }, { -26176, 10, -4 }, { 6862, 10, -4 }, { 25125, 10, -4 }, { 1529, 10, -3 }, { -13429, 10, -4 }, { -2276, 10, -4 }, { -2176, 10, -4 }, { 47098, 10, -4 }, { 36313, 10, -4 }, { 59264, 10, -4 }, { 76264, 10, -4 } }, y { { -20871, 10, -4 }, { -2664, 10, -4 }, { -23494, 10, -4 }, { -6087, 10, -4 }, { 29083, 10, -4 }, { -102, 10, -3 }, { 21875, 10, -4 }, { 2232, 10, -4 }, { -9619, 10, -4 }, { 11979, 10, -4 }, { -15967, 10, -4 }, { 4822, 10, -4 }, { -103, 10, -4 }, { -10543, 10, -4 }, { 13146, 10, -4 }, { 5648, 10, -4 }, { 16277, 10, -4 }, { -7702, 10, -4 }, { 9169, 10, -4 }, { 31186, 10, -4 }, { -1663, 10, -4 }, { -33576, 10, -4 }, { -9558, 10, -4 }, { 5601, 10, -4 }, { -10193, 10, -4 }, { 4969, 10, -4 }, { -2929, 10, -4 }, { 7407, 10, -4 }, { -17249, 10, -4 }, { -6248, 10, -4 }, { 1705, 10, -3 }, { 19687, 10, -4 }, { -20822, 10, -4 }, { -23809, 10, -4 }, { 12027, 10, -4 }, { 996, 10, -4 }, { -1065, 10, -3 }, { 21271, 10, -4 }, { -15567, 10, -4 }, { -8283, 10, -4 }, { 41523, 10, -4 }, { -4325, 10, -3 }, { -33067, 10, -4 }, { -33368, 10, -4 }, { -15205, 10, -4 }, { 11714, 10, -4 }, { 106, 10, -2 }, { -3315, 10, -4 } }, z { { 9109, 10, -4 }, { 3728, 10, -4 }, { 4176, 10, -4 }, { -2543, 10, -4 }, { 3551, 10, -4 }, { 4207, 10, -4 }, { 3841, 10, -4 }, { -7421, 10, -4 }, { -14665, 10, -4 }, { -2616, 10, -4 }, { -6385, 10, -4 }, { 5234, 10, -4 }, { 3793, 10, -4 }, { 4017, 10, -4 }, { 3638, 10, -4 }, { 393, 10, -3 }, { 3703, 10, -4 }, { 4086, 10, -4 }, { 3988, 10, -4 }, { 3628, 10, -4 }, { -858, 10, -4 }, { 4402, 10, -4 }, { 5509, 10, -4 }, { -12267, 10, -4 }, { 466, 10, -4 }, { -17308, 10, -4 }, { -10943, 10, -4 }, { -14555, 10, -4 }, { -16807, 10, -4 }, { -24273, 10, -4 }, { -11273, 10, -4 }, { 3794, 10, -4 }, { 2546, 10, -4 }, { -12325, 10, -4 }, { 7717, 10, -4 }, { 14732, 10, -4 }, { 3005, 10, -4 }, { 3571, 10, -4 }, { 4141, 10, -4 }, { 11029, 10, -4 }, { 3504, 10, -4 }, { 4533, 10, -4 }, { 13537, 10, -4 }, { -4678, 10, -4 }, { 14412, 10, -4 }, { -17492, 10, -4 }, { -2621, 10, -3 }, { -15004, 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 "041B607D00000005" }, { 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 { 965999, 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 { 61072, 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 { "10 15 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"23402539 116 18272367560021389469", "23522609 53 18195840463949545065", "23559900 14 18269550705440993192", "23569943 247 17486513506690484390", "23576562 1 17969224619684613357", "3004659 81 18113616773169308826", "3178227 256 18335435568860914977", "335352 9 18411138048055303253", "3383291 50 18411979173939804219", "397830 11 15697134374795921810", "4058900 60 17750230314672107587", "484989 97 18191309480280166835", "59682541 35 10663809793722990415", "59755656 215 18272090474374960423", "6138700 20 18411417285022067995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52993, 10, -2 }, { 1936, 10, -2 }, { 277, 10, -2 }, { 109, 10, -2 }, { 389, 10, -2 }, { 13, 10, -2 }, { -4, 10, -1 }, { -877, 10, -2 }, { -395, 10, -2 }, { 26, 10, -2 }, { 66, 10, -2 }, { 83, 10, -2 }, { -5, 10, -2 }, { -142, 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 { 1136561, 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 { 3001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 177, 138, 181, 115, 183, 164, 40, 165, 79, 195, 139, 104, 179, 125, 92, 156, 62, 70, 64, 191, 94, 194, 144, 67, 87, 189, 59, 18, 142, 89, 42, 168, 171, 118, 82, 112, 130, 186, 173, 119, 9, 148, 48, 85, 114, 81, 13, 111, 141, 51, 107, 36, 127, 73, 143, 155, 154, 16, 166, 80, 28, 188, 31, 72, 41, 38, 159, 180, 128, 172, 170, 182, 60, 147, 135, 86, 136, 98, 24, 193, 158, 174, 122, 74, 176, 21, 96, 192, 37, 121, 120, 137, 103, 134, 77, 29, 54, 160, 95, 22, 66, 83, 78, 3, 123, 163, 68, 102, 150, 46, 75, 113, 124, 71, 47, 175, 45, 10, 184, 8, 30, 190, 1, 56, 116, 131, 49, 99, 105, 169, 27, 197, 152, 93, 140, 23, 133, 88, 108, 14, 55, 61, 32, 90, 110, 17, 39, 167, 25, 19, 101, 52, 129, 162, 157, 178, 187, 69, 11, 145, 109, 58, 50, 65, 84, 34, 53, 7, 153, 26, 43, 185, 161, 4, 117, 20, 100, 91, 15, 76, 2, 146, 126, 6, 151, 196, 97, 57, 106, 44, 63, 132, 149, 12, 35, 33 } } } } }, 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 { "33", "1 -0.11", "11 0.27", "12 0.27", "13 0.08", "14 0.08", "15 -0.15", "17 0.31", "18 -0.15", "19 0.41", "2 -0.36", "20 0.47", "21 0.1", "22 0.28", "23 -0.15", "24 -0.15", "25 0.11", "26 -0.15", "27 -0.15", "3 -0.36", "37 0.36", "38 0.15", "39 0.15", "4 -0.9", "40 0.4", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.6", "7 -0.62", "8 0.28" } }, { 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 { 62, 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 { "12", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "3 5 7 20 cation", "3 6 7 19 cation", "6 13 14 15 16 17 18 rings", "6 21 23 24 25 26 27 rings", "6 4 8 9 10 11 12 rings", "6 5 7 16 17 19 20 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }