PC-Compound ::= { id { id cid 699121 }, 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 }, element { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 18, 14, 20, 16, 9, 11, 29, 10, 16, 32, 7, 8, 11, 9, 12, 10, 24, 25, 13, 26, 27, 28, 14, 30, 15, 31, 15, 33, 17, 18, 19, 21, 22, 34, 35, 36, 37, 23, 38, 23, 39, 40 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -9645, 10, -4 }, { 713, 10, -3 }, { -11736, 10, -4 }, { 32875, 10, -4 }, { -6245, 10, -4 }, { 22705, 10, -4 }, { 20599, 10, -4 }, { 17712, 10, -4 }, { 27085, 10, -4 }, { 3878, 10, -4 }, { 30282, 10, -4 }, { 1378, 10, -3 }, { 27092, 10, -4 }, { 13702, 10, -4 }, { 20262, 10, -4 }, { -13578, 10, -4 }, { -23337, 10, -4 }, { -22347, 10, -4 }, { -33651, 10, -4 }, { 618, 10, -4 }, { -31828, 10, -4 }, { -43132, 10, -4 }, { -42221, 10, -4 }, { 24839, 10, -4 }, { 17313, 10, -4 }, { 806, 10, -4 }, { 4387, 10, -4 }, { 34062, 10, -4 }, { 38259, 10, -4 }, { 8874, 10, -4 }, { 3219, 10, -3 }, { -8168, 10, -4 }, { 20104, 10, -4 }, { -34528, 10, -4 }, { -4097, 10, -4 }, { -74, 10, -2 }, { 7778, 10, -4 }, { -31259, 10, -4 }, { -5123, 10, -3 }, { -49603, 10, -4 } }, y { { 1637, 10, -4 }, { 32596, 10, -4 }, { -26627, 10, -4 }, { -8467, 10, -4 }, { -18675, 10, -4 }, { -14254, 10, -4 }, { -337, 10, -4 }, { -22284, 10, -4 }, { 3038, 10, -4 }, { -2857, 10, -3 }, { -18969, 10, -4 }, { 9742, 10, -4 }, { 16042, 10, -4 }, { 22794, 10, -4 }, { 25873, 10, -4 }, { -18373, 10, -4 }, { -7457, 10, -4 }, { 2039, 10, -4 }, { -6928, 10, -4 }, { 28811, 10, -4 }, { 1224, 10, -3 }, { 3273, 10, -4 }, { 12855, 10, -4 }, { -30323, 10, -4 }, { -16041, 10, -4 }, { -34021, 10, -4 }, { -35784, 10, -4 }, { -28846, 10, -4 }, { -9064, 10, -4 }, { 6822, 10, -4 }, { 18446, 10, -4 }, { -11813, 10, -4 }, { 36062, 10, -4 }, { -14347, 10, -4 }, { 37812, 10, -4 }, { 21572, 10, -4 }, { 25287, 10, -4 }, { 19788, 10, -4 }, { 3748, 10, -4 }, { 20796, 10, -4 } }, z { { 23593, 10, -4 }, { -11663, 10, -4 }, { 9513, 10, -4 }, { 13966, 10, -4 }, { -11333, 10, -4 }, { -4895, 10, -4 }, { -2794, 10, -4 }, { -16241, 10, -4 }, { 9104, 10, -4 }, { -13887, 10, -4 }, { 5576, 10, -4 }, { -9897, 10, -4 }, { 14276, 10, -4 }, { -4845, 10, -4 }, { 7059, 10, -4 }, { 549, 10, -4 }, { 1813, 10, -4 }, { 11898, 10, -4 }, { -7481, 10, -4 }, { -2377, 10, -3 }, { 12706, 10, -4 }, { -6671, 10, -4 }, { 3423, 10, -4 }, { -18485, 10, -4 }, { -25261, 10, -4 }, { -22878, 10, -4 }, { -5663, 10, -4 }, { 7826, 10, -4 }, { 22499, 10, -4 }, { -19098, 10, -4 }, { 23544, 10, -4 }, { -18574, 10, -4 }, { 10859, 10, -4 }, { -15373, 10, -4 }, { -2785, 10, -3 }, { -2194, 10, -3 }, { -31273, 10, -4 }, { 20508, 10, -4 }, { -13893, 10, -4 }, { 4053, 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 "000AAAF100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 555534, 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 { 40688, 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 { "104564 63 17755585936472692976", "11244481 83 16951999307785476149", "11370993 70 18130493236487705393", "11640471 11 18128817636580313804", "12011746 2 18201158759106349718", "12156800 1 16745063192022980834", "12633257 1 18113887286666852002", "128993 33 17764909004733867657", "13583140 156 17894347796213416611", "13965767 371 18269534144342232632", "14251751 93 17686646918389319004", "14713325 29 15952220214121852164", "14790565 3 18046343308901504188", "1601671 61 18412830192345335324", "17093844 170 17758110397874854845", "17357779 13 18051415071711854188", "17492 89 18273210928448492351", "17859628 37 18410849971392215966", "18981168 100 17983325842814267935", "192875 21 18272363149074002849", "20691752 17 18048051682996825795", "20715895 44 18200302209789541621", "20905425 154 14098370079397480270", "22749437 52 18272650177512018483", "23419403 2 17339801259527910154", "3052486 1 17463702978240488412", "3493558 16 17320957052184161247", "3797600 57 16890340009991432522", "4409770 3 17759515569904136046", "474 4 18342741780467186571", "5845 1 17836953117117360328", "5939293 188 18410295791672199084", "9981440 41 17986378095714817730" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4535, 10, -1 }, { 63, 10, -1 }, { 361, 10, -2 }, { 195, 10, -2 }, { 51, 10, -1 }, { 48, 10, -2 }, { 8, 10, -2 }, { 53, 10, -2 }, { -134, 10, -2 }, { -179, 10, -2 }, { 165, 10, -2 }, { -19, 10, -2 }, { 66, 10, -2 }, { 8, 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 { 977565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 251, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 2, 47, 29, 86, 4, 76, 69, 87, 46, 83, 18, 54, 65, 37, 73, 68, 61, 80, 58, 19, 16, 35, 72, 26, 57, 88, 21, 59, 78, 17, 89, 27, 77, 70, 44, 1, 3, 66, 12, 75, 67, 53, 23, 81, 63, 25, 55, 60, 14, 52, 71, 39, 40, 6, 51, 41, 31, 43, 74, 7, 24, 13, 8, 20, 28, 50, 82, 56, 45, 62, 42, 85, 33, 49, 64, 5, 36, 84, 48, 32, 34, 9, 30, 79, 15, 22, 11, 10, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.18", "10 0.3", "11 -0.3", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.54", "17 0.09", "18 0.18", "19 -0.15", "2 -0.36", "20 0.28", "21 -0.15", "22 -0.15", "23 -0.15", "28 0.15", "29 0.27", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "5 -0.73", "6 -0.18", "8 0.18", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "5 4 6 7 9 11 rings", "6 17 18 19 21 22 23 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 23, 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 } }