PC-Compounds ::= { { id { id cid 5282797 }, 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, 52 }, element { 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 20, 20, 20 }, aid2 { 18, 52, 18, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 12, 31, 32, 18, 33, 34, 11, 13, 35, 36, 14, 37, 38, 15, 39, 17, 40, 41, 20, 42, 43, 16, 44, 19, 45, 46, 19, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 39, right 15, rtop 16, rbottom 44, parity same, type planar }, planar { left 17, ltop 13, lbottom 47, right 19, rtop 48, rbottom 16, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -69613, 10, -4 }, { -57456, 10, -4 }, { -10655, 10, -4 }, { 647, 10, -4 }, { -23414, 10, -4 }, { 1333, 10, -3 }, { -34406, 10, -4 }, { 24851, 10, -4 }, { -47403, 10, -4 }, { 2305, 10, -3 }, { 14248, 10, -4 }, { 29284, 10, -4 }, { 37439, 10, -4 }, { -403, 10, -4 }, { 3864, 10, -3 }, { 45837, 10, -4 }, { 39343, 10, -4 }, { -58306, 10, -4 }, { 44306, 10, -4 }, { -932, 10, -3 }, { -7159, 10, -4 }, { -12962, 10, -4 }, { 2907, 10, -4 }, { -286, 10, -3 }, { -26951, 10, -4 }, { -21213, 10, -4 }, { 16538, 10, -4 }, { 1097, 10, -3 }, { -36384, 10, -4 }, { -30891, 10, -4 }, { 33153, 10, -4 }, { 21572, 10, -4 }, { -45499, 10, -4 }, { -51083, 10, -4 }, { 23062, 10, -4 }, { 18908, 10, -4 }, { 14568, 10, -4 }, { 18243, 10, -4 }, { 24557, 10, -4 }, { 43313, 10, -4 }, { 4182, 10, -3 }, { -4301, 10, -4 }, { -1046, 10, -4 }, { 41293, 10, -4 }, { 42896, 10, -4 }, { 56516, 10, -4 }, { 36209, 10, -4 }, { 47576, 10, -4 }, { -9141, 10, -4 }, { -19669, 10, -4 }, { -6022, 10, -4 }, { -76925, 10, -4 } }, y { { -34, 10, -3 }, { -9561, 10, -4 }, { 14113, 10, -4 }, { 23203, 10, -4 }, { 15193, 10, -4 }, { 22293, 10, -4 }, { 6, 10, -1 }, { 30916, 10, -4 }, { 709, 10, -3 }, { -33014, 10, -4 }, { -2705, 10, -3 }, { 27033, 10, -4 }, { -27811, 10, -4 }, { -31369, 10, -4 }, { 17749, 10, -4 }, { 10094, 10, -4 }, { -12908, 10, -4 }, { -1976, 10, -4 }, { -4732, 10, -4 }, { -24922, 10, -4 }, { 3714, 10, -4 }, { 16651, 10, -4 }, { 20481, 10, -4 }, { 33595, 10, -4 }, { 25572, 10, -4 }, { 1254, 10, -3 }, { 11825, 10, -4 }, { 25496, 10, -4 }, { 8463, 10, -4 }, { -4395, 10, -4 }, { 30892, 10, -4 }, { 41388, 10, -4 }, { 4449, 10, -4 }, { 17404, 10, -4 }, { -4395, 10, -3 }, { -30428, 10, -4 }, { -161, 10, -2 }, { -29917, 10, -4 }, { 32075, 10, -4 }, { -32408, 10, -4 }, { -31467, 10, -4 }, { -28828, 10, -4 }, { -42271, 10, -4 }, { 15702, 10, -4 }, { 12886, 10, -4 }, { 12487, 10, -4 }, { -8526, 10, -4 }, { -8968, 10, -4 }, { -14015, 10, -4 }, { -28269, 10, -4 }, { -27605, 10, -4 }, { -6023, 10, -4 } }, z { { -6552, 10, -4 }, { 10326, 10, -4 }, { 6533, 10, -4 }, { 159, 10, -3 }, { -1856, 10, -4 }, { 10141, 10, -4 }, { 3583, 10, -4 }, { 4857, 10, -4 }, { -4389, 10, -4 }, { 6915, 10, -4 }, { -411, 10, -3 }, { -8954, 10, -4 }, { 5912, 10, -4 }, { -3178, 10, -4 }, { -11444, 10, -4 }, { -728, 10, -4 }, { 6831, 10, -4 }, { 785, 10, -4 }, { -2584, 10, -4 }, { -13676, 10, -4 }, { 6512, 10, -4 }, { 16954, 10, -4 }, { -8786, 10, -4 }, { 1456, 10, -4 }, { -1823, 10, -4 }, { -12265, 10, -4 }, { 10798, 10, -4 }, { 20363, 10, -4 }, { 14091, 10, -4 }, { 3435, 10, -4 }, { 11993, 10, -4 }, { 4475, 10, -4 }, { -14853, 10, -4 }, { -396, 10, -3 }, { 6168, 10, -4 }, { 16736, 10, -4 }, { -3633, 10, -4 }, { -13917, 10, -4 }, { -17341, 10, -4 }, { 13959, 10, -4 }, { -3467, 10, -4 }, { 6752, 10, -4 }, { -4152, 10, -4 }, { -21789, 10, -4 }, { 9416, 10, -4 }, { -1514, 10, -4 }, { 16294, 10, -4 }, { -12052, 10, -4 }, { -12804, 10, -4 }, { -12461, 10, -4 }, { -23762, 10, -4 }, { -3317, 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 "00509BED00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31536, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 { "12838862 33 18339626928687706848", "13533116 47 18412545422696770129", "1361 2 18409167709900916784", "14251740 57 17916309346797615574", "14784336 7 17916859266189629913", "15110567 62 18410294713524664072", "20465049 17 18338530698372526526", "20645477 70 18260265252472138072", "3298306 158 18337673113314218777", "338550 245 18265330784245413684", "3680242 22 18341057319778526139", "5047190 2 18200019776750703767", "5283384 97 18411694374910749749", "5312544 6 18409168835208786974", "59682541 52 18335971013949631029" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 1308, 10, -2 }, { 478, 10, -2 }, { 106, 10, -2 }, { 2351, 10, -2 }, { 206, 10, -2 }, { -1, 10, -1 }, { 35, 10, -2 }, { -27, 10, -2 }, { -545, 10, -2 }, { 1, 10, -2 }, { -19, 10, -2 }, { 4, 10, -2 }, { -106, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 740108, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2503, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 83, 71, 98, 22, 13, 27, 87, 14, 9, 62, 15, 20, 69, 48, 3, 97, 38, 96, 26, 4, 40, 1, 86, 78, 95, 49, 50, 17, 39, 24, 52, 44, 58, 68, 85, 90, 19, 88, 67, 65, 75, 36, 8, 31, 10, 94, 45, 66, 60, 43, 18, 32, 76, 92, 23, 77, 16, 12, 7, 79, 34, 29, 11, 55, 80, 81, 37, 42, 51, 6, 41, 74, 30, 82, 63, 56, 70, 35, 28, 46, 5, 84, 64, 21, 53, 59, 33, 89, 61, 25, 93, 57, 47, 72, 54, 91, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "12 -0.29", "13 0.14", "15 -0.29", "16 0.28", "17 -0.29", "18 0.66", "19 -0.29", "2 -0.57", "39 0.15", "44 0.15", "47 0.15", "48 0.15", "52 0.5", "8 0.14", "9 0.06" } }, { 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 { 14, 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 2 acceptor", "1 20 hydrophobe", "3 1 2 18 anion", "5 10 11 13 14 17 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }