PC-Compounds ::= { { id { id cid 4944 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15 }, aid2 { 5, 6, 9, 14, 14, 14, 15, 27, 7, 8, 16, 9, 10, 17, 18, 19, 20, 21, 22, 11, 12, 23, 13, 24, 13, 25, 26, 28, 29, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -9857, 10, -4 }, { 11891, 10, -4 }, { 21414, 10, -4 }, { 3244, 10, -3 }, { -2031, 10, -3 }, { -9783, 10, -4 }, { -14232, 10, -4 }, { -28656, 10, -4 }, { 1133, 10, -4 }, { -20746, 10, -4 }, { 1089, 10, -4 }, { -20792, 10, -4 }, { -9874, 10, -4 }, { 22003, 10, -4 }, { 4428, 10, -3 }, { -26928, 10, -4 }, { -21958, 10, -4 }, { -8335, 10, -4 }, { -7378, 10, -4 }, { -36777, 10, -4 }, { -33007, 10, -4 }, { -22456, 10, -4 }, { -29292, 10, -4 }, { 9555, 10, -4 }, { -29317, 10, -4 }, { -9908, 10, -4 }, { 31754, 10, -4 }, { 52964, 10, -4 }, { 45006, 10, -4 }, { 43899, 10, -4 } }, y { { 11037, 10, -4 }, { -1048, 10, -4 }, { -4838, 10, -4 }, { 7877, 10, -4 }, { 18602, 10, -4 }, { -2389, 10, -4 }, { 28808, 10, -4 }, { 25228, 10, -4 }, { -8453, 10, -4 }, { -1008, 10, -3 }, { -22209, 10, -4 }, { -23835, 10, -4 }, { -29901, 10, -4 }, { 243, 10, -4 }, { 10958, 10, -4 }, { 12173, 10, -4 }, { 34841, 10, -4 }, { 23782, 10, -4 }, { 355, 10, -2 }, { 3117, 10, -3 }, { 17753, 10, -4 }, { 31778, 10, -4 }, { -5561, 10, -4 }, { -27, 10, -1 }, { -29829, 10, -4 }, { -40613, 10, -4 }, { 11542, 10, -4 }, { 7213, 10, -4 }, { 2182, 10, -3 }, { 6401, 10, -4 } }, z { { -3901, 10, -4 }, { 8494, 10, -4 }, { -12377, 10, -4 }, { 3591, 10, -4 }, { 2174, 10, -4 }, { -159, 10, -3 }, { 11674, 10, -4 }, { -8679, 10, -4 }, { 4625, 10, -4 }, { -5493, 10, -4 }, { 6936, 10, -4 }, { -318, 10, -3 }, { 3033, 10, -4 }, { -1219, 10, -4 }, { -4087, 10, -4 }, { 8137, 10, -4 }, { 16535, 10, -4 }, { 19416, 10, -4 }, { 6355, 10, -4 }, { -4378, 10, -4 }, { -15386, 10, -4 }, { -14902, 10, -4 }, { -10438, 10, -4 }, { 11778, 10, -4 }, { -6239, 10, -4 }, { 4828, 10, -4 }, { 13035, 10, -4 }, { 1387, 10, -4 }, { -5019, 10, -4 }, { -14009, 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 "0000135000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 432121, 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 { 25372, 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 { "1 1 17904203624569489023", "12532896 13 18337959986769512271", "13380536 305 17763183536135490295", "14123255 52 18263360283156972724", "14142880 1 17967525792009022757", "14614273 12 18187353307960673111", "15490181 7 18266469697913913979", "16945 1 18336823207668544683", "17134986 127 18119808002052885500", "1741750 31 18412261697230614144", "19837323 101 18409738339145255715", "20510252 161 18410856598331477187", "20645477 56 18411428314825034240", "20671657 1 17905608800356005078", "20711985 344 18339072808432587898", "21029758 11 17978783842190466919", "21041028 32 17904498642132251539", "21061003 4 17834122217957119099", "21524375 3 18117562825141918064", "21639500 275 17615114491577651589", "2255824 54 17547850755341082877", "23402539 116 18267575991316214614", "23419403 2 17201061837276934305", "23557571 272 18270972357265174284", "23559900 14 18266451191659244040", "2748010 2 18192442874297733535", "305870 269 18189333459772543426", "353137 74 18335131016502975143", "430814 3 18192711142128579193", "53812653 8 18335412470115638603", "68521 5 18265050413196662847", "7364860 26 17617938028567861263", "81228 2 18265629829801418059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2861, 10, -1 }, { 507, 10, -2 }, { 363, 10, -2 }, { 98, 10, -2 }, { 677, 10, -2 }, { 1, 10, -1 }, { -2, 10, -2 }, { -323, 10, -2 }, { 124, 10, -2 }, { -352, 10, -2 }, { -56, 10, -2 }, { -7, 10, -2 }, { -27, 10, -2 }, { -13, 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 { 580864, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1663, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 22, 50, 112, 64, 53, 72, 92, 114, 35, 74, 43, 11, 109, 47, 99, 84, 82, 60, 46, 88, 68, 101, 21, 66, 15, 45, 38, 28, 36, 102, 90, 67, 57, 41, 55, 33, 12, 118, 104, 107, 80, 93, 116, 39, 103, 78, 48, 20, 18, 110, 91, 83, 62, 94, 119, 111, 79, 97, 23, 73, 8, 30, 70, 40, 26, 25, 85, 61, 81, 9, 54, 42, 100, 89, 34, 115, 117, 32, 76, 106, 77, 98, 75, 31, 95, 87, 29, 17, 58, 49, 16, 63, 69, 19, 105, 27, 7, 65, 86, 14, 52, 10, 51, 59, 6, 56, 96, 5, 44, 113, 13, 37, 24, 2, 4, 71, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.78", "15 0.3", "2 -0.23", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.37", "3 -0.57", "4 -0.73", "5 0.28", "6 0.08", "9 0.08" } }, { 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 { 5, 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 { "5", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "3 5 7 8 hydrophobe", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }