PC-Compounds ::= { { id { id cid 70334582 }, 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 }, element { br, o, o, 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, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 6, 9, 10, 16, 5, 6, 11, 8, 12, 22, 23, 9, 10, 24, 25, 13, 28, 29, 26, 27, 30, 31, 14, 32, 15, 33, 34, 35, 36, 15, 37, 38, 17, 18, 19, 39, 20, 40, 21, 41, 21, 42 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 43157, 10, -4 }, { -13115, 10, -4 }, { 21217, 10, -4 }, { -28839, 10, -4 }, { -22126, 10, -4 }, { -21909, 10, -4 }, { 285, 10, -3 }, { -7833, 10, -4 }, { -6253, 10, -4 }, { 13114, 10, -4 }, { -4219, 10, -3 }, { -28764, 10, -4 }, { -5858, 10, -4 }, { -48829, 10, -4 }, { -42115, 10, -4 }, { 26201, 10, -4 }, { 28882, 10, -4 }, { 28568, 10, -4 }, { 33929, 10, -4 }, { 33615, 10, -4 }, { 36297, 10, -4 }, { -16614, 10, -4 }, { -29317, 10, -4 }, { -3156, 10, -4 }, { 7947, 10, -4 }, { -13546, 10, -4 }, { -472, 10, -4 }, { -338, 10, -3 }, { -1931, 10, -4 }, { 19484, 10, -4 }, { 7786, 10, -4 }, { -4756, 10, -3 }, { -23685, 10, -4 }, { -1191, 10, -3 }, { 4645, 10, -4 }, { -8492, 10, -4 }, { -59221, 10, -4 }, { -47275, 10, -4 }, { 27464, 10, -4 }, { 26473, 10, -4 }, { 36027, 10, -4 }, { 35391, 10, -4 } }, y { { -34112, 10, -4 }, { 19048, 10, -4 }, { 22106, 10, -4 }, { 1388, 10, -4 }, { -10602, 10, -4 }, { 12926, 10, -4 }, { 36477, 10, -4 }, { -1233, 10, -3 }, { 30082, 10, -4 }, { 26656, 10, -4 }, { 2783, 10, -4 }, { -21198, 10, -4 }, { -24055, 10, -4 }, { -7814, 10, -4 }, { -19804, 10, -4 }, { 9373, 10, -4 }, { 3879, 10, -4 }, { 1902, 10, -4 }, { -9086, 10, -4 }, { -11063, 10, -4 }, { -16556, 10, -4 }, { 972, 10, -3 }, { 2034, 10, -3 }, { 40214, 10, -4 }, { 45018, 10, -4 }, { 37521, 10, -4 }, { 26725, 10, -4 }, { -3495, 10, -4 }, { -14106, 10, -4 }, { 31718, 10, -4 }, { 18465, 10, -4 }, { 12064, 10, -4 }, { -3057, 10, -3 }, { -2282, 10, -3 }, { -24675, 10, -4 }, { -33642, 10, -4 }, { -6725, 10, -4 }, { -2804, 10, -3 }, { 9458, 10, -4 }, { 6125, 10, -4 }, { -132, 10, -2 }, { -16753, 10, -4 } }, z { { 2989, 10, -4 }, { -597, 10, -4 }, { -1337, 10, -4 }, { -3298, 10, -4 }, { -905, 10, -4 }, { -9933, 10, -4 }, { 4013, 10, -4 }, { -4872, 10, -4 }, { -6355, 10, -4 }, { 9412, 10, -4 }, { 491, 10, -4 }, { 5277, 10, -4 }, { -14434, 10, -4 }, { 6674, 10, -4 }, { 9068, 10, -4 }, { -365, 10, -4 }, { 12174, 10, -4 }, { -11903, 10, -4 }, { 13174, 10, -4 }, { -10905, 10, -4 }, { 1633, 10, -4 }, { -18986, 10, -4 }, { -132, 10, -2 }, { 12386, 10, -4 }, { -593, 10, -4 }, { -9773, 10, -4 }, { -15042, 10, -4 }, { -9475, 10, -4 }, { 4214, 10, -4 }, { 16756, 10, -4 }, { 14409, 10, -4 }, { -1278, 10, -4 }, { 7376, 10, -4 }, { -23481, 10, -4 }, { -17465, 10, -4 }, { -9861, 10, -4 }, { 9638, 10, -4 }, { 13916, 10, -4 }, { 21382, 10, -4 }, { -21692, 10, -4 }, { 23014, 10, -4 }, { -19994, 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 "0431387600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554313, 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 { 30447, 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 { "10759866 29 18260559905025081068", "1100329 8 16539047633896650887", "12553582 1 18340761650014043172", "12633257 1 18339653234992870115", "13140716 1 18269837519125479504", "13533116 47 18126288777934027355", "13726171 33 18196960819543874820", "138480 1 18410293652868585072", "14363568 33 18269284619838233128", "14790565 3 17689156029710213388", "14866123 147 18051415063702668369", "19930381 70 18336543940521529643", "20291156 8 18334576845325576220", "21279426 13 18262225626687312277", "23559900 14 18113902658428975927", "3117164 225 18193016979082946835", "314173 41 18336270140424445353", "5283268 108 18341057345468994328", "56633871 153 18343864394734987031", "57091435 65 18338797922499828380", "7097593 13 18196086866222251319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42637, 10, -2 }, { 915, 10, -2 }, { 424, 10, -2 }, { 121, 10, -2 }, { 182, 10, -2 }, { 215, 10, -2 }, { 6, 10, -2 }, { -742, 10, -2 }, { -189, 10, -2 }, { -154, 10, -2 }, { -32, 10, -2 }, { -46, 10, -2 }, { -2, 10, -1 }, { 68, 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 { 870419, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2523, 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 { 2, 73, 113, 63, 1, 112, 17, 149, 138, 43, 13, 94, 93, 100, 66, 76, 102, 7, 77, 81, 96, 120, 111, 39, 144, 80, 61, 6, 122, 38, 141, 37, 25, 4, 26, 95, 3, 84, 128, 42, 150, 92, 19, 35, 49, 70, 105, 91, 64, 16, 68, 116, 47, 15, 71, 51, 108, 117, 136, 29, 55, 57, 78, 133, 99, 137, 153, 88, 90, 103, 104, 14, 157, 48, 75, 22, 160, 10, 134, 67, 152, 18, 20, 159, 44, 79, 34, 87, 83, 40, 155, 72, 124, 143, 147, 74, 156, 145, 27, 107, 36, 65, 127, 129, 24, 146, 115, 130, 158, 139, 23, 32, 54, 142, 5, 52, 53, 101, 131, 98, 123, 148, 85, 69, 97, 151, 59, 140, 60, 132, 114, 8, 50, 118, 41, 119, 86, 121, 82, 62, 46, 125, 33, 106, 109, 45, 11, 135, 58, 12, 110, 154, 30, 56, 126, 28, 89, 21, 31, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 0.28", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.11", "3 -0.36", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.14", "40 0.15", "41 0.15", "42 0.15", "5 -0.14", "6 0.42", "8 0.14", "9 0.28" } }, { 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 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 16 17 18 19 20 21 rings", "6 4 5 11 12 14 15 rings" } } }, count { heavy-atom 21, 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 1 } } }