PC-Compounds ::= { { id { id cid 70645952 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 6, 14, 12, 23, 14, 17, 8, 9, 13, 10, 11, 12, 14, 24, 25, 10, 26, 11, 27, 28, 29, 30, 31, 16, 32, 17, 18, 19, 17, 33, 20, 34, 21, 35, 22, 36, 22, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 5, lbottom 32, right 16, rtop 33, rbottom 17, parity opposite, type planar } }, 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 }, conformers { { x { { 3889, 10, -3 }, { 68271, 10, -4 }, { 40657, 10, -4 }, { -41629, 10, -4 }, { -858, 10, -4 }, { 25857, 10, -4 }, { 59957, 10, -4 }, { 2531, 10, -4 }, { 9113, 10, -4 }, { 15887, 10, -4 }, { 2247, 10, -3 }, { 67931, 10, -4 }, { -14786, 10, -4 }, { 45629, 10, -4 }, { -49007, 10, -4 }, { -24735, 10, -4 }, { -3863, 10, -3 }, { -47911, 10, -4 }, { -59869, 10, -4 }, { -57677, 10, -4 }, { -69637, 10, -4 }, { -68539, 10, -4 }, { 76083, 10, -4 }, { 59876, 10, -4 }, { 64553, 10, -4 }, { -4897, 10, -4 }, { 6667, 10, -4 }, { 1846, 10, -3 }, { 30189, 10, -4 }, { 63312, 10, -4 }, { 78143, 10, -4 }, { -17046, 10, -4 }, { -227, 10, -2 }, { -39829, 10, -4 }, { -60873, 10, -4 }, { -56873, 10, -4 }, { -78094, 10, -4 }, { -76153, 10, -4 }, { 75943, 10, -4 }, { 71875, 10, -4 }, { 86449, 10, -4 } }, y { { -83, 10, -2 }, { 10842, 10, -4 }, { 9126, 10, -4 }, { -18675, 10, -4 }, { -13003, 10, -4 }, { -9838, 10, -4 }, { 2691, 10, -4 }, { -4303, 10, -4 }, { -20119, 10, -4 }, { -2721, 10, -4 }, { -18538, 10, -4 }, { 13552, 10, -4 }, { -14665, 10, -4 }, { 1956, 10, -4 }, { 149, 10, -3 }, { -5939, 10, -4 }, { -8645, 10, -4 }, { 9351, 10, -4 }, { 3164, 10, -4 }, { 18884, 10, -4 }, { 12695, 10, -4 }, { 20557, 10, -4 }, { 20439, 10, -4 }, { 4609, 10, -4 }, { -7062, 10, -4 }, { 1279, 10, -4 }, { -26937, 10, -4 }, { 403, 10, -3 }, { -24114, 10, -4 }, { 23352, 10, -4 }, { 13728, 10, -4 }, { -23778, 10, -4 }, { 3455, 10, -4 }, { 8129, 10, -4 }, { -2837, 10, -4 }, { 24949, 10, -4 }, { 14002, 10, -4 }, { 27966, 10, -4 }, { 17911, 10, -4 }, { 30462, 10, -4 }, { 20231, 10, -4 } }, z { { -11371, 10, -4 }, { 11704, 10, -4 }, { 4116, 10, -4 }, { 11699, 10, -4 }, { -376, 10, -4 }, { -776, 10, -3 }, { -9319, 10, -4 }, { -1074, 10, -3 }, { 6296, 10, -4 }, { -14433, 10, -4 }, { 2605, 10, -4 }, { -2251, 10, -4 }, { 3461, 10, -4 }, { -4462, 10, -4 }, { 2241, 10, -4 }, { 679, 10, -4 }, { 5316, 10, -4 }, { -9229, 10, -4 }, { 10829, 10, -4 }, { -12112, 10, -4 }, { 7947, 10, -4 }, { -3525, 10, -4 }, { 18686, 10, -4 }, { -20096, 10, -4 }, { -7357, 10, -4 }, { -16364, 10, -4 }, { 14405, 10, -4 }, { -2255, 10, -3 }, { 784, 10, -3 }, { -3937, 10, -4 }, { -6227, 10, -4 }, { 8957, 10, -4 }, { -4291, 10, -4 }, { -16376, 10, -4 }, { 19835, 10, -4 }, { -21087, 10, -4 }, { 14636, 10, -4 }, { -5778, 10, -4 }, { 29321, 10, -4 }, { 17425, 10, -4 }, { 15187, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435F8C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701062, 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 { 25375, 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 { "10 15 17458351844184692181", "10554248 39 17060065804923014670", "10883706 89 16227153817900597840", "11408170 108 11891335344967729881", "12403259 118 17895204349851506959", "12760667 363 9439395823255171823", "12778500 126 18113889452300885248", "12838862 33 17895184477760573821", "13422730 43 18040997380408809515", "13668630 136 8646768889316631013", "13673619 4 8214145144537157990", "14028597 1 15936403412379817552", "14123256 34 8646773304785467976", "14251764 18 16225775137445681271", "14556957 393 15913060827792758577", "14598715 104 18412535522533408960", "14729087 3 18412825789307751896", "14767858 380 14549022082830736190", "14849402 71 16081951367464898148", "15183329 4 12823300091317935964", "15350500 55 18059287795118468504", "16079462 125 18413671313839130526", "16994733 274 17988351676753648104", "1768 4 18272661168581522305", "18335252 114 16917351446775695184", "20281389 69 18259990349011128743", "20621476 21 9079112267516744665", "21033648 29 18409447020567615770", "21150785 3 16056878035432466669", "21344244 181 11458419125436271216", "22864921 267 17895462632790719218", "23522609 53 16081955709687552670", "25122255 55 9943519726630728477", "2838139 119 18412821417041815324", "2916195 48 18410295843106597259", "300161 21 18334297539914121983", "3663271 9 16226337009515272408", "44249763 50 18342172301767745911", "465052 167 12179841706784523370", "5104073 3 17531533071040793595", "5283384 27 17846775248268363432", "543368 44 18272091570324596913", "59682541 52 17560536006085928974", "9995097 26 9583515447779049904", "999808 66 11169909480944508241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 225, 10, -1 }, { 218, 10, -2 }, { 136, 10, -2 }, { 811, 10, -2 }, { 13, 10, -2 }, { 12, 10, -2 }, { 1941, 10, -2 }, { 545, 10, -2 }, { -11, 10, -2 }, { 49, 10, -2 }, { 97, 10, -2 }, { 38, 10, -2 }, { 268, 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 { 947925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2499, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 66, 12, 63, 62, 50, 69, 19, 53, 45, 16, 59, 56, 35, 13, 31, 65, 46, 7, 30, 38, 10, 70, 39, 67, 2, 68, 17, 4, 32, 40, 11, 9, 20, 43, 23, 51, 57, 27, 64, 26, 28, 6, 24, 37, 47, 55, 34, 33, 54, 48, 22, 3, 29, 14, 52, 71, 41, 36, 42, 8, 60, 61, 21, 18, 5, 44, 58, 49, 25, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.28", "13 -0.18", "14 0.66", "15 0.09", "16 -0.14", "17 0.47", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 0.03", "6 0.08", "7 0.06", "8 -0.15", "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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 15 18 19 20 21 22 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }