PC-Compounds ::= { { id { id cid 3932 }, 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 }, element { o, n, n, n, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 9, 10, 15, 24, 26, 25, 27, 6, 7, 8, 9, 10, 11, 12, 31, 32, 13, 33, 34, 14, 16, 35, 18, 20, 19, 21, 17, 36, 22, 23, 17, 37, 38, 24, 39, 25, 40, 26, 41, 27, 42, 28, 43, 29, 44, 45, 46, 47, 48, 30, 49, 30, 50, 51 }, order { double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -1077, 10, -4 }, { 347, 10, -4 }, { -48198, 10, -4 }, { 47621, 10, -4 }, { -1096, 10, -4 }, { -38, 10, -3 }, { -14157, 10, -4 }, { 1108, 10, -3 }, { -809, 10, -4 }, { 323, 10, -4 }, { -679, 10, -4 }, { -26099, 10, -4 }, { 23898, 10, -4 }, { 87, 10, -4 }, { 1469, 10, -4 }, { -498, 10, -4 }, { -206, 10, -4 }, { -32234, 10, -4 }, { 29053, 10, -4 }, { -30856, 10, -4 }, { 30436, 10, -4 }, { 859, 10, -3 }, { -4543, 10, -4 }, { -43197, 10, -4 }, { 40885, 10, -4 }, { -41882, 10, -4 }, { 42207, 10, -4 }, { 9688, 10, -4 }, { -3445, 10, -4 }, { 3671, 10, -4 }, { -15177, 10, -4 }, { -14174, 10, -4 }, { 10419, 10, -4 }, { 11392, 10, -4 }, { -1169, 10, -4 }, { -443, 10, -4 }, { -782, 10, -4 }, { -396, 10, -4 }, { -28915, 10, -4 }, { 243, 10, -2 }, { -26442, 10, -4 }, { 26815, 10, -4 }, { 14334, 10, -4 }, { -10467, 10, -4 }, { -48442, 10, -4 }, { 45423, 10, -4 }, { -46086, 10, -4 }, { 47798, 10, -4 }, { 15425, 10, -4 }, { -8189, 10, -4 }, { 4558, 10, -4 } }, y { { -5283, 10, -4 }, { -711, 10, -3 }, { -1495, 10, -4 }, { 282, 10, -3 }, { 1467, 10, -3 }, { 15109, 10, -4 }, { 20607, 10, -4 }, { 21329, 10, -4 }, { -484, 10, -4 }, { 2139, 10, -4 }, { 26239, 10, -4 }, { 12859, 10, -4 }, { 14843, 10, -4 }, { 125, 10, -4 }, { -21183, 10, -4 }, { 24255, 10, -4 }, { 11284, 10, -4 }, { 16421, 10, -4 }, { 4214, 10, -4 }, { 2222, 10, -4 }, { 19546, 10, -4 }, { -26584, 10, -4 }, { -29774, 10, -4 }, { 8962, 10, -4 }, { -1425, 10, -4 }, { -46, 10, -2 }, { 13222, 10, -4 }, { -40409, 10, -4 }, { -436, 10, -2 }, { -48919, 10, -4 }, { 31154, 10, -4 }, { 20598, 10, -4 }, { 20787, 10, -4 }, { 32051, 10, -4 }, { 36279, 10, -4 }, { -9633, 10, -4 }, { 32798, 10, -4 }, { 9876, 10, -4 }, { 24826, 10, -4 }, { 425, 10, -4 }, { -679, 10, -4 }, { 27995, 10, -4 }, { -20482, 10, -4 }, { -26051, 10, -4 }, { 11317, 10, -4 }, { -975, 10, -3 }, { -12987, 10, -4 }, { 16506, 10, -4 }, { -44556, 10, -4 }, { -5023, 10, -3 }, { -59683, 10, -4 } }, z { { 22954, 10, -4 }, { -736, 10, -4 }, { 329, 10, -4 }, { 2623, 10, -4 }, { 8819, 10, -4 }, { -6219, 10, -4 }, { 1411, 10, -3 }, { 15246, 10, -4 }, { 11697, 10, -4 }, { -11416, 10, -4 }, { -14518, 10, -4 }, { 9282, 10, -4 }, { 10822, 10, -4 }, { -2515, 10, -3 }, { -2241, 10, -4 }, { -28311, 10, -4 }, { -33583, 10, -4 }, { -2607, 10, -4 }, { 1804, 10, -3 }, { 16758, 10, -4 }, { -438, 10, -4 }, { -13004, 10, -4 }, { 7021, 10, -4 }, { -6628, 10, -4 }, { 13548, 10, -4 }, { 11871, 10, -4 }, { -4103, 10, -4 }, { -14487, 10, -4 }, { 5537, 10, -4 }, { -5215, 10, -4 }, { 11221, 10, -4 }, { 251, 10, -2 }, { 262, 10, -2 }, { 12877, 10, -4 }, { -10438, 10, -4 }, { -29795, 10, -4 }, { -35016, 10, -4 }, { -44358, 10, -4 }, { -8581, 10, -4 }, { 27012, 10, -4 }, { 2622, 10, -3 }, { -6172, 10, -4 }, { -19889, 10, -4 }, { 1532, 10, -3 }, { -1583, 10, -3 }, { 18823, 10, -4 }, { 17322, 10, -4 }, { -12803, 10, -4 }, { -22724, 10, -4 }, { 12714, 10, -4 }, { -6349, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000F5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1193026, 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 { 40682, 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 17758686541983653404", "12156800 1 17905355122829796982", "12293681 25 17198866082169871191", "133893 2 17479703071743062710", "14863182 85 18339093661089452123", "15840311 113 13984945070051374693", "16945 1 17346597482348537185", "17818456 19 17762618790870551735", "19930381 70 17980770337816791818", "20028762 73 17916862568734968591", "20905425 154 17343517608798293504", "21330990 113 18336263449023244692", "22121540 332 13986314095109145327", "22956985 138 18049434847029016738", "23419403 2 17687738337929041245", "23559900 14 18051126991054388603", "3383291 50 18201439117835532338", "35225 105 18057607774787175206", "404807 78 17684330188088728727", "5080951 261 17903598047946383456", "5845 1 15471923302301397186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59657, 10, -2 }, { 616, 10, -2 }, { 478, 10, -2 }, { 256, 10, -2 }, { 111, 10, -2 }, { 844, 10, -2 }, { -171, 10, -2 }, { -3, 10, 0 }, { 258, 10, -2 }, { -109, 10, -2 }, { -136, 10, -2 }, { -11, 10, -2 }, { -117, 10, -2 }, { 62, 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 { 1342588, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3093, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.12", "11 -0.15", "12 -0.14", "13 -0.14", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "26 0.16", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.62", "30 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.2", "50 0.15", "51 0.15", "6 -0.14", "7 0.14", "8 0.14", "9 0.57" } }, { 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 { 54, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "5 2 5 6 9 10 rings", "6 15 22 23 28 29 30 rings", "6 3 12 18 20 24 26 rings", "6 4 13 19 21 25 27 rings", "6 6 10 11 14 16 17 rings" } } }, count { heavy-atom 30, 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 } } }