PC-Compounds ::= { { id { id cid 60895368 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 10, 5, 10, 26, 11, 34, 35, 15, 19, 6, 20, 21, 9, 22, 23, 8, 10, 24, 25, 11, 12, 13, 15, 14, 16, 27, 18, 28, 17, 29, 30, 17, 31, 32, 19, 33, 36 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2328, 10, -4 }, { 7321, 10, -4 }, { -22295, 10, -4 }, { 29068, 10, -4 }, { 21675, 10, -4 }, { 28828, 10, -4 }, { -1582, 10, -3 }, { -20629, 10, -4 }, { 2498, 10, -3 }, { -1235, 10, -4 }, { -23683, 10, -4 }, { -22058, 10, -4 }, { 14273, 10, -4 }, { -28164, 10, -4 }, { 31994, 10, -4 }, { -2654, 10, -3 }, { -29594, 10, -4 }, { 10955, 10, -4 }, { 18597, 10, -4 }, { 24818, 10, -4 }, { 24394, 10, -4 }, { 3968, 10, -3 }, { 26646, 10, -4 }, { -17213, 10, -4 }, { -21956, 10, -4 }, { 3464, 10, -4 }, { -19688, 10, -4 }, { 8496, 10, -4 }, { -30571, 10, -4 }, { 40432, 10, -4 }, { -27635, 10, -4 }, { -33072, 10, -4 }, { 2675, 10, -4 }, { -24515, 10, -4 }, { -18742, 10, -4 }, { 1642, 10, -3 } }, y { { 22329, 10, -4 }, { 21895, 10, -4 }, { 3586, 10, -4 }, { -18856, 10, -4 }, { 22705, 10, -4 }, { 10666, 10, -4 }, { 20808, 10, -4 }, { 6784, 10, -4 }, { -2382, 10, -4 }, { 21775, 10, -4 }, { -1291, 10, -4 }, { 1801, 10, -4 }, { -9882, 10, -4 }, { -14349, 10, -4 }, { -7263, 10, -4 }, { -11256, 10, -4 }, { -19332, 10, -4 }, { -21865, 10, -4 }, { -25873, 10, -4 }, { 31812, 10, -4 }, { 23832, 10, -4 }, { 12076, 10, -4 }, { 10062, 10, -4 }, { 26575, 10, -4 }, { 26104, 10, -4 }, { 21693, 10, -4 }, { 7949, 10, -4 }, { -6533, 10, -4 }, { -20752, 10, -4 }, { -1849, 10, -4 }, { -15142, 10, -4 }, { -29502, 10, -4 }, { -27896, 10, -4 }, { -2468, 10, -4 }, { 12857, 10, -4 }, { -35143, 10, -4 } }, z { { -15763, 10, -4 }, { 6905, 10, -4 }, { -22087, 10, -4 }, { -12124, 10, -4 }, { 5539, 10, -4 }, { 11622, 10, -4 }, { 198, 10, -4 }, { 2049, 10, -4 }, { 5092, 10, -4 }, { -402, 10, -3 }, { -8906, 10, -4 }, { 14998, 10, -4 }, { 983, 10, -3 }, { -6913, 10, -4 }, { -5815, 10, -4 }, { 16993, 10, -4 }, { 6037, 10, -4 }, { 3603, 10, -4 }, { -7238, 10, -4 }, { 1075, 10, -3 }, { -5013, 10, -4 }, { 10837, 10, -4 }, { 22365, 10, -4 }, { 9443, 10, -4 }, { -7195, 10, -4 }, { 163, 10, -2 }, { 23641, 10, -4 }, { 18397, 10, -4 }, { -15361, 10, -4 }, { -998, 10, -3 }, { 27075, 10, -4 }, { 7591, 10, -4 }, { 7142, 10, -4 }, { -29885, 10, -4 }, { -2393, 10, -3 }, { -12439, 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 "03A1308800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519833, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35521, 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 { "12054548 360 18196948686128823022", "12553582 1 18196371416495649250", "12596599 1 17846788433021500574", "1420 336 17691113847216325843", "14251705 54 18265054828317742955", "14251745 187 18410012096529731872", "14251757 17 18046874183906491949", "15635459 17 18409441514108448847", "17357779 13 18409724067032098310", "17492 54 17398928952962456399", "20645476 183 17178293893286194884", "22721475 48 18336827502751735928", "22802520 49 18268434525145329090", "23419403 2 15510605581782245984", "238 59 17979037755982010604", "2748010 2 18335412517133399592", "598444 67 17832155922157852257", "6287921 2 18057339463906617806", "6443956 14 18338518650804703009", "81228 2 18117552933885521977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3702, 10, -1 }, { 548, 10, -2 }, { 315, 10, -2 }, { 158, 10, -2 }, { 16, 10, -2 }, { 36, 10, -2 }, { -26, 10, -2 }, { -202, 10, -2 }, { 27, 10, -2 }, { 117, 10, -2 }, { -38, 10, -2 }, { -7, 10, -1 }, { 2, 10, -2 }, { 105, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 779487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2059, 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 { 1, 125, 78, 241, 24, 225, 135, 198, 18, 105, 187, 85, 108, 186, 126, 183, 21, 95, 222, 100, 51, 216, 122, 17, 146, 98, 3, 112, 28, 159, 210, 19, 40, 103, 128, 46, 174, 9, 143, 211, 170, 117, 109, 189, 151, 42, 190, 179, 218, 89, 69, 212, 149, 191, 118, 208, 169, 27, 45, 184, 115, 134, 133, 145, 65, 49, 141, 207, 110, 138, 226, 150, 32, 130, 188, 148, 223, 64, 124, 153, 144, 10, 164, 236, 77, 221, 199, 74, 22, 206, 8, 7, 35, 113, 175, 209, 140, 136, 93, 163, 193, 2, 52, 213, 139, 240, 237, 16, 238, 79, 39, 129, 196, 62, 233, 160, 178, 66, 197, 177, 239, 68, 107, 229, 167, 185, 57, 121, 119, 228, 6, 81, 219, 182, 201, 224, 41, 147, 165, 171, 137, 155, 72, 156, 215, 230, 90, 58, 99, 214, 101, 114, 86, 205, 92, 80, 70, 106, 227, 13, 33, 83, 14, 53, 217, 73, 234, 231, 47, 5, 176, 88, 204, 161, 71, 127, 59, 152, 29, 44, 232, 91, 20, 162, 4, 82, 56, 87, 76, 26, 34, 242, 158, 154, 104, 15, 172, 203, 168, 30, 202, 111, 194, 25, 220, 173, 67, 243, 31, 192, 131, 195, 235, 75, 123, 181, 63, 132, 94, 200, 36, 61, 180, 142, 54, 102, 60, 23, 55, 37, 48, 120, 96, 84, 166, 157, 38, 116, 97, 50, 11, 43, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.57", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.16", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.73", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "35 0.4", "36 0.15", "4 -0.62", "5 0.3", "6 0.14", "7 0.2", "8 -0.14", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 9 13 15 18 19 rings", "6 8 11 12 14 16 17 rings" } } }, count { heavy-atom 19, 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 2 } } }