PC-Compounds ::= { { id { id cid 59684468 }, 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 }, element { s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 18, 14, 18, 44, 16, 18, 45, 5, 6, 7, 8, 9, 10, 25, 26, 27, 28, 29, 30, 31, 32, 33, 12, 34, 13, 35, 12, 13, 14, 36, 37, 38, 39, 16, 17, 40, 41, 42, 43, 19, 20, 22, 46, 23, 47, 22, 23, 24, 48, 49, 50, 51, 52 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 37251, 10, -4 }, { 16437, 10, -4 }, { 37461, 10, -4 }, { -46373, 10, -4 }, { -32386, 10, -4 }, { -51849, 10, -4 }, { -56435, 10, -4 }, { -45981, 10, -4 }, { -25842, 10, -4 }, { -2623, 10, -3 }, { -6986, 10, -4 }, { -13142, 10, -4 }, { -13531, 10, -4 }, { 6597, 10, -4 }, { 34423, 10, -4 }, { 32913, 10, -4 }, { 26804, 10, -4 }, { 29843, 10, -4 }, { 13614, 10, -4 }, { 3296, 10, -3 }, { 12734, 10, -4 }, { 658, 10, -3 }, { 25926, 10, -4 }, { 521, 10, -3 }, { -5284, 10, -3 }, { -45465, 10, -4 }, { -61826, 10, -4 }, { -53928, 10, -4 }, { -56736, 10, -4 }, { -66572, 10, -4 }, { -3869, 10, -3 }, { -4325, 10, -3 }, { -55765, 10, -4 }, { -30163, 10, -4 }, { -31097, 10, -4 }, { -817, 10, -3 }, { -889, 10, -3 }, { 1001, 10, -3 }, { 6238, 10, -4 }, { 45042, 10, -4 }, { 31097, 10, -4 }, { 392, 10, -2 }, { 2265, 10, -3 }, { 13073, 10, -4 }, { 47277, 10, -4 }, { 8704, 10, -4 }, { 4325, 10, -3 }, { -3685, 10, -4 }, { 30817, 10, -4 }, { 6433, 10, -4 }, { 8851, 10, -4 }, { -5526, 10, -4 } }, y { { -22848, 10, -4 }, { -14586, 10, -4 }, { -1739, 10, -3 }, { -236, 10, -4 }, { -4022, 10, -4 }, { -9798, 10, -4 }, { -384, 10, -4 }, { 13909, 10, -4 }, { -15204, 10, -4 }, { 3744, 10, -4 }, { -10853, 10, -4 }, { -18618, 10, -4 }, { 329, 10, -4 }, { -14497, 10, -4 }, { 1487, 10, -4 }, { -13492, 10, -4 }, { 9929, 10, -4 }, { -18039, 10, -4 }, { 1361, 10, -3 }, { 14077, 10, -4 }, { 25583, 10, -4 }, { 21436, 10, -4 }, { 21905, 10, -4 }, { 33959, 10, -4 }, { -20056, 10, -4 }, { -9942, 10, -4 }, { -6659, 10, -4 }, { 6978, 10, -4 }, { -10229, 10, -4 }, { 1943, 10, -4 }, { 14445, 10, -4 }, { 21567, 10, -4 }, { 16721, 10, -4 }, { -21581, 10, -4 }, { 12501, 10, -4 }, { -2738, 10, -3 }, { 6437, 10, -4 }, { -7479, 10, -4 }, { -24439, 10, -4 }, { 4256, 10, -4 }, { 3844, 10, -4 }, { -18928, 10, -4 }, { -16865, 10, -4 }, { -11916, 10, -4 }, { -19832, 10, -4 }, { 10414, 10, -4 }, { 1134, 10, -3 }, { 24237, 10, -4 }, { 25095, 10, -4 }, { 30038, 10, -4 }, { 44277, 10, -4 }, { 34066, 10, -4 } }, z { { 19622, 10, -4 }, { 4043, 10, -4 }, { -6198, 10, -4 }, { -484, 10, -3 }, { 306, 10, -4 }, { -15678, 10, -4 }, { 6873, 10, -4 }, { -11016, 10, -4 }, { -4864, 10, -4 }, { 10122, 10, -4 }, { 96, 10, -2 }, { -217, 10, -4 }, { 14768, 10, -4 }, { 14568, 10, -4 }, { -21932, 10, -4 }, { -19401, 10, -4 }, { -12012, 10, -4 }, { 5313, 10, -4 }, { -14669, 10, -4 }, { -202, 10, -4 }, { 6297, 10, -4 }, { -5515, 10, -4 }, { 8951, 10, -4 }, { 16079, 10, -4 }, { -11939, 10, -4 }, { -24589, 10, -4 }, { -18986, 10, -4 }, { 14588, 10, -4 }, { 11691, 10, -4 }, { 3405, 10, -4 }, { -19189, 10, -4 }, { -3673, 10, -4 }, { -15085, 10, -4 }, { -12492, 10, -4 }, { 14315, 10, -4 }, { -4299, 10, -4 }, { 22462, 10, -4 }, { 22267, 10, -4 }, { 19178, 10, -4 }, { -21552, 10, -4 }, { -32118, 10, -4 }, { -26546, 10, -4 }, { -21119, 10, -4 }, { -5112, 10, -4 }, { -5298, 10, -4 }, { -23821, 10, -4 }, { 197, 10, -3 }, { -7726, 10, -4 }, { 18116, 10, -4 }, { 26232, 10, -4 }, { 15782, 10, -4 }, { 13916, 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 "038EB67400000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 641454, 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 { 30485, 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 { "11578080 2 11676039990312383870", "12156800 1 16159008230542406816", "12166972 35 17895471406681079290", "12788726 201 18269285564551898028", "14251757 17 18412824703045354253", "14713325 29 15806412886356737116", "15210252 30 17458920313403594436", "17349148 13 17632585941843661423", "17980427 23 17700097124004596274", "18608769 82 17899434244108561363", "192875 21 17632308851674989277", "20626108 58 16988846098664055525", "20691752 17 16733259045962269469", "23419403 2 17901066851799053072", "23557571 272 16701740449639868491", "23559900 14 17632302310350087636", "238 59 17911250729905173068", "3380486 77 17387130863106898506", "508706 21 17096345273619022797", "513532 50 18131345345541506600", "5895379 119 17703237195605308249", "7471813 234 18265324028415065386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4878, 10, -1 }, { 988, 10, -2 }, { 314, 10, -2 }, { 198, 10, -2 }, { 1228, 10, -2 }, { 147, 10, -2 }, { 34, 10, -2 }, { -239, 10, -2 }, { 289, 10, -2 }, { -295, 10, -2 }, { -125, 10, -2 }, { -137, 10, -2 }, { -9, 10, -2 }, { -51, 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 { 100141, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2846, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 151, 14, 239, 124, 84, 89, 136, 92, 93, 8, 190, 178, 51, 217, 184, 19, 26, 213, 107, 195, 67, 185, 208, 82, 135, 119, 29, 127, 21, 10, 35, 12, 177, 129, 4, 97, 72, 13, 57, 163, 162, 176, 105, 148, 110, 175, 237, 200, 134, 220, 212, 96, 115, 34, 128, 65, 198, 236, 215, 76, 30, 144, 130, 2, 216, 166, 64, 94, 27, 88, 5, 126, 207, 85, 228, 157, 75, 63, 58, 103, 120, 181, 202, 219, 182, 235, 168, 226, 33, 194, 17, 49, 196, 186, 188, 147, 154, 156, 44, 172, 79, 113, 66, 56, 81, 137, 62, 101, 234, 39, 24, 160, 158, 121, 139, 16, 123, 223, 143, 171, 140, 187, 69, 165, 77, 73, 141, 45, 170, 50, 102, 28, 18, 43, 9, 53, 131, 138, 118, 197, 150, 159, 180, 203, 173, 231, 95, 68, 167, 132, 229, 90, 205, 183, 232, 206, 70, 238, 32, 61, 78, 40, 210, 99, 145, 224, 199, 41, 38, 55, 87, 116, 174, 15, 31, 106, 161, 164, 36, 193, 46, 25, 191, 155, 225, 230, 209, 233, 20, 152, 142, 42, 133, 146, 227, 104, 112, 98, 222, 111, 114, 11, 108, 192, 201, 214, 109, 91, 74, 100, 179, 47, 125, 204, 59, 221, 37, 211, 52, 153, 23, 54, 169, 71, 7, 83, 149, 218, 1, 189, 117, 3, 122, 80, 86, 22, 60, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.38", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.44", "15 0.14", "16 0.3", "17 -0.14", "18 0.5", "19 -0.15", "2 -0.73", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "3 -0.73", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.14", "9 -0.15" } }, { 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 { 8, 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 { "6", "1 1 acceptor", "1 2 donor", "1 3 donor", "4 4 6 7 8 hydrophobe", "6 17 19 20 21 22 23 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 } } }