PC-Compounds ::= { { id { id cid 71289082 }, 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 }, element { o, o, o, o, o, o, n, n, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17 }, aid2 { 12, 13, 10, 26, 11, 27, 13, 28, 14, 30, 15, 9, 15, 23, 16, 34, 35, 10, 13, 18, 11, 19, 12, 20, 14, 21, 22, 24, 25, 16, 17, 29, 31, 32, 33 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 10, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 11, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 4, bottom 9, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 15, bottom 17, below 29, 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 }, conformers { { x { { 16073, 10, -4 }, { 619, 10, -4 }, { 10323, 10, -4 }, { 14416, 10, -4 }, { 44077, 10, -4 }, { -27628, 10, -4 }, { -11203, 10, -4 }, { -41578, 10, -4 }, { -973, 10, -4 }, { 8175, 10, -4 }, { 17753, 10, -4 }, { 25275, 10, -4 }, { 7329, 10, -4 }, { 34313, 10, -4 }, { -23827, 10, -4 }, { -3257, 10, -3 }, { -40574, 10, -4 }, { -6138, 10, -4 }, { 14228, 10, -4 }, { 24806, 10, -4 }, { 31419, 10, -4 }, { 658, 10, -4 }, { -8784, 10, -4 }, { 28685, 10, -4 }, { 39591, 10, -4 }, { -5393, 10, -4 }, { 5622, 10, -4 }, { 15873, 10, -4 }, { -26322, 10, -4 }, { 4974, 10, -3 }, { -46944, 10, -4 }, { -46966, 10, -4 }, { -33879, 10, -4 }, { -36154, 10, -4 }, { -47615, 10, -4 } }, y { { -10387, 10, -4 }, { 22169, 10, -4 }, { 17804, 10, -4 }, { -18905, 10, -4 }, { -8515, 10, -4 }, { -12404, 10, -4 }, { 143, 10, -3 }, { -10417, 10, -4 }, { -1569, 10, -4 }, { 10478, 10, -4 }, { 13154, 10, -4 }, { 235, 10, -4 }, { -13687, 10, -4 }, { 1741, 10, -4 }, { -4318, 10, -4 }, { 458, 10, -4 }, { 12731, 10, -4 }, { -398, 10, -3 }, { 8332, 10, -4 }, { 21113, 10, -4 }, { -2821, 10, -4 }, { -21621, 10, -4 }, { 7625, 10, -4 }, { 859, 10, -4 }, { 11328, 10, -4 }, { 20003, 10, -4 }, { 2586, 10, -3 }, { -28369, 10, -4 }, { 2936, 10, -4 }, { -7333, 10, -4 }, { 10618, 10, -4 }, { 16258, 10, -4 }, { 20936, 10, -4 }, { -18263, 10, -4 }, { -7397, 10, -4 } }, z { { -4815, 10, -4 }, { 16078, 10, -4 }, { -9757, 10, -4 }, { 17252, 10, -4 }, { -13843, 10, -4 }, { 9464, 10, -4 }, { 687, 10, -4 }, { -14243, 10, -4 }, { 1047, 10, -3 }, { 13135, 10, -4 }, { 1503, 10, -4 }, { -198, 10, -3 }, { 6027, 10, -4 }, { -14163, 10, -4 }, { 102, 10, -3 }, { -10505, 10, -4 }, { -6328, 10, -4 }, { 19853, 10, -4 }, { 22038, 10, -4 }, { 4156, 10, -4 }, { 6593, 10, -4 }, { 2462, 10, -4 }, { -6988, 10, -4 }, { -23512, 10, -4 }, { -13962, 10, -4 }, { 23407, 10, -4 }, { -7003, 10, -4 }, { 15572, 10, -4 }, { -19161, 10, -4 }, { -21659, 10, -4 }, { 2339, 10, -4 }, { -14494, 10, -4 }, { -3514, 10, -4 }, { -17844, 10, -4 }, { -21881, 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 "043FC8FA00000007" }, { 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 { 297882, 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 { 71104, 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 { "10465860 71 18060699472593225197", "10498660 4 16878215450722321503", "10610426 29 16128662912058594482", "11471102 22 9727639405481759327", "11769659 78 16056607534091961430", "12932764 1 18341037597784419123", "13380535 21 17748827397779984651", "13464514 151 17676773063163142268", "13549 16 18333739004822707540", "13705890 14 17489587904472669444", "15775835 57 15068617206026044133", "16945 1 18260832609129992216", "17041 50 17988915661530807049", "18186145 218 18262247706380717232", "19862831 5 18412547582859000477", "201361 129 14057265481248199892", "20233049 118 18343292639681351249", "20361792 2 17275107236436700217", "20645477 70 17773862268337691645", "20671657 53 17489594471367109484", "20711985 344 17773040756536208321", "20820808 20 17748828492674677234", "21501925 9 11095879372005153269", "22112679 90 18052545365786913626", "22620623 9 17058391183968024972", "231179 274 15140954058610776375", "23382010 3 18261396718803763006", "23402539 116 18130239159677010038", "23526113 38 18269838777645622128", "23557571 272 17753890824871864987", "23559900 14 18334867143230437604", "25 1 17675928672524189899", "2748010 2 17974574902730248698", "276578 36 12684810013604565888", "298252 57 16950850305444473722", "3060560 45 18114731737261364390", "347723 3 18335708191561913680", "8030462 33 18335688456403466475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 30467, 10, -2 }, { 684, 10, -2 }, { 179, 10, -2 }, { 159, 10, -2 }, { 343, 10, -2 }, { 29, 10, -2 }, { -12, 10, -2 }, { -76, 10, -2 }, { 46, 10, -1 }, { -14, 10, -2 }, { -59, 10, -2 }, { -49, 10, -2 }, { -2, 10, -2 }, { 5, 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 { 607544, 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 { 1767, 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 { 7, 232, 269, 215, 301, 287, 234, 19, 285, 270, 186, 152, 51, 300, 120, 291, 255, 58, 86, 283, 226, 62, 295, 151, 27, 107, 211, 144, 293, 239, 245, 145, 141, 256, 224, 101, 246, 93, 250, 200, 235, 205, 290, 274, 34, 259, 260, 59, 29, 216, 63, 97, 248, 24, 161, 297, 123, 48, 125, 129, 122, 45, 310, 240, 249, 191, 4, 102, 201, 69, 91, 103, 311, 46, 78, 165, 244, 253, 6, 193, 18, 209, 198, 309, 155, 104, 179, 47, 218, 5, 56, 243, 299, 70, 32, 227, 11, 26, 219, 111, 210, 9, 132, 116, 12, 286, 185, 181, 85, 135, 213, 306, 115, 38, 28, 252, 292, 268, 17, 113, 281, 40, 55, 117, 189, 266, 105, 2, 188, 174, 166, 88, 92, 142, 169, 307, 275, 298, 1, 31, 44, 149, 164, 84, 114, 171, 273, 264, 10, 172, 100, 137, 16, 278, 83, 242, 61, 261, 254, 131, 277, 98, 170, 204, 184, 247, 72, 136, 207, 177, 208, 25, 195, 183, 212, 14, 75, 296, 71, 112, 110, 180, 225, 119, 231, 294, 303, 190, 196, 194, 271, 106, 139, 304, 178, 109, 282, 262, 87, 203, 90, 182, 89, 43, 42, 22, 217, 173, 276, 146, 15, 118, 223, 241, 13, 148, 156, 251, 77, 41, 279, 221, 284, 60, 20, 57, 64, 258, 237, 192, 126, 265, 233, 121, 238, 175, 99, 229, 236, 124, 68, 160, 65, 157, 138, 50, 168, 140, 134, 308, 3, 197, 220, 76, 35, 305, 167, 67, 199, 147, 263, 108, 94, 133, 228, 202, 36, 289, 128, 80, 8, 158, 74, 214, 66, 187, 49, 130, 272, 81, 79, 267, 153, 23, 222, 54, 302, 73, 257, 52, 127, 230, 33, 162, 95, 150, 21, 154, 176, 39, 82, 159, 280, 37, 30, 206, 143, 96, 163, 53, 288 } } } } }, 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 { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.57", "16 0.33", "2 -0.68", "23 0.37", "26 0.4", "27 0.4", "28 0.4", "3 -0.68", "30 0.4", "34 0.36", "35 0.36", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 -0.99", "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 { 52, 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 { "14", "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 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "6 1 9 10 11 12 13 rings" } } }, count { heavy-atom 17, atom-chiral 6, atom-chiral-def 3, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }