PC-Compounds ::= { { id { id cid 70680345 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 17, 19, 19, 23, 22, 25, 18, 28, 20, 51, 21, 52, 25, 54, 26, 55, 27, 56, 29, 30, 32, 66, 32, 16, 29, 45, 24, 30, 50, 18, 19, 35, 20, 22, 36, 21, 37, 38, 24, 39, 23, 40, 26, 41, 27, 42, 25, 43, 44, 46, 47, 48, 49, 31, 32, 53, 33, 34, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 14, top 19, bottom 18, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 20, bottom 22, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 21, bottom 16, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 16, bottom 2, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 5, top 17, bottom 24, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 6, top 18, bottom 23, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 17, bottom 26, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 21, bottom 27, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 15, top 25, bottom 20, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 7, bottom 24, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 31, bottom 32, below 53, parity any, type tetrahedral } }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -7388, 10, -4 }, { 1006, 10, -4 }, { -39742, 10, -4 }, { 39311, 10, -4 }, { -23291, 10, -4 }, { 34984, 10, -4 }, { -61335, 10, -4 }, { -25913, 10, -4 }, { -5787, 10, -4 }, { 30297, 10, -4 }, { -48449, 10, -4 }, { 70956, 10, -4 }, { 55824, 10, -4 }, { 19156, 10, -4 }, { -5152, 10, -3 }, { 16389, 10, -4 }, { -19972, 10, -4 }, { 2807, 10, -3 }, { 3268, 10, -4 }, { -28658, 10, -4 }, { 2459, 10, -3 }, { -26734, 10, -4 }, { 11125, 10, -4 }, { -43124, 10, -4 }, { -48509, 10, -4 }, { -18947, 10, -4 }, { 6739, 10, -4 }, { 51513, 10, -4 }, { 25892, 10, -4 }, { -53429, 10, -4 }, { 59059, 10, -4 }, { 59388, 10, -4 }, { 27632, 10, -4 }, { -62401, 10, -4 }, { 15377, 10, -4 }, { -18874, 10, -4 }, { 3039, 10, -3 }, { 3519, 10, -4 }, { -28241, 10, -4 }, { 24377, 10, -4 }, { -27759, 10, -4 }, { 1156, 10, -3 }, { -43474, 10, -4 }, { -49766, 10, -4 }, { 16562, 10, -4 }, { -18219, 10, -4 }, { -8896, 10, -4 }, { 545, 10, -3 }, { 13949, 10, -4 }, { -55644, 10, -4 }, { -23329, 10, -4 }, { 3478, 10, -3 }, { 50094, 10, -4 }, { -66173, 10, -4 }, { -20798, 10, -4 }, { -8411, 10, -4 }, { 68689, 10, -4 }, { 53167, 10, -4 }, { 60952, 10, -4 }, { 18213, 10, -4 }, { 30731, 10, -4 }, { 353, 10, -2 }, { -71324, 10, -4 }, { -65529, 10, -4 }, { -56967, 10, -4 }, { 75971, 10, -4 } }, y { { 9597, 10, -4 }, { -10452, 10, -4 }, { 18177, 10, -4 }, { -46, 10, -3 }, { -14053, 10, -4 }, { -21664, 10, -4 }, { 10147, 10, -4 }, { 40599, 10, -4 }, { -31948, 10, -4 }, { 21407, 10, -4 }, { -30015, 10, -4 }, { -14217, 10, -4 }, { -20869, 10, -4 }, { 20621, 10, -4 }, { -7707, 10, -4 }, { 6406, 10, -4 }, { 7324, 10, -4 }, { -1177, 10, -4 }, { 3598, 10, -4 }, { -845, 10, -4 }, { -15887, 10, -4 }, { 20628, 10, -4 }, { -17157, 10, -4 }, { -1805, 10, -4 }, { 11957, 10, -4 }, { 28556, 10, -4 }, { -31686, 10, -4 }, { -662, 10, -4 }, { 26862, 10, -4 }, { -21345, 10, -4 }, { 1213, 10, -3 }, { -12887, 10, -4 }, { 41611, 10, -4 }, { -24782, 10, -4 }, { 3163, 10, -4 }, { 1601, 10, -4 }, { 3762, 10, -4 }, { 8001, 10, -4 }, { 3469, 10, -4 }, { -21184, 10, -4 }, { 26902, 10, -4 }, { -1268, 10, -3 }, { -848, 10, -3 }, { 18467, 10, -4 }, { 26077, 10, -4 }, { 22981, 10, -4 }, { 31038, 10, -4 }, { -36415, 10, -4 }, { -37442, 10, -4 }, { -1521, 10, -4 }, { -17999, 10, -4 }, { -175, 10, -2 }, { -1321, 10, -4 }, { 18515, 10, -4 }, { 45468, 10, -4 }, { -41275, 10, -4 }, { 12548, 10, -4 }, { 20889, 10, -4 }, { 12988, 10, -4 }, { 46059, 10, -4 }, { 46538, 10, -4 }, { 43143, 10, -4 }, { -18455, 10, -4 }, { -35234, 10, -4 }, { -23303, 10, -4 }, { -22199, 10, -4 } }, z { { 3291, 10, -4 }, { -5064, 10, -4 }, { -11786, 10, -4 }, { 5754, 10, -4 }, { 757, 10, -3 }, { -1328, 10, -3 }, { -8397, 10, -4 }, { -19494, 10, -4 }, { -2072, 10, -3 }, { 23939, 10, -4 }, { 5986, 10, -4 }, { -4236, 10, -4 }, { 11319, 10, -4 }, { 3519, 10, -4 }, { 11875, 10, -4 }, { 3338, 10, -4 }, { -2998, 10, -4 }, { -3041, 10, -4 }, { -4067, 10, -4 }, { 6595, 10, -4 }, { -5427, 10, -4 }, { -6408, 10, -4 }, { -12599, 10, -4 }, { 1655, 10, -4 }, { -2407, 10, -4 }, { -16857, 10, -4 }, { -14121, 10, -4 }, { -1474, 10, -4 }, { 13856, 10, -4 }, { 13118, 10, -4 }, { 1702, 10, -4 }, { 2751, 10, -4 }, { 11401, 10, -4 }, { 24707, 10, -4 }, { 13787, 10, -4 }, { -12329, 10, -4 }, { -12594, 10, -4 }, { -14131, 10, -4 }, { 16673, 10, -4 }, { 4174, 10, -4 }, { 2551, 10, -4 }, { -2262, 10, -3 }, { -7066, 10, -4 }, { 6341, 10, -4 }, { -4653, 10, -4 }, { -26255, 10, -4 }, { -13323, 10, -4 }, { -4328, 10, -4 }, { -20004, 10, -4 }, { 18803, 10, -4 }, { -1318, 10, -4 }, { -22066, 10, -4 }, { -12329, 10, -4 }, { -7351, 10, -4 }, { -26178, 10, -4 }, { -21529, 10, -4 }, { -3479, 10, -4 }, { -1209, 10, -4 }, { 12464, 10, -4 }, { 8063, 10, -4 }, { 20658, 10, -4 }, { 3758, 10, -4 }, { 24625, 10, -4 }, { 23963, 10, -4 }, { 34079, 10, -4 }, { -152, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367F1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792858, 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 { 116932, 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 { "10165383 225 17912373331198940520", "10319926 262 18261099773365499729", "10675989 125 16825300014521649733", "1100329 8 18131344250493605614", "11545043 162 18260548935346440433", "11646440 116 17704070669112348010", "11828532 37 17098922730960377075", "12035758 1 18131062745642255778", "12422481 6 18270682098938132819", "12616971 3 16845017904666425137", "13140716 1 18057039323286920782", "13402501 40 18410854326315123420", "13583140 156 18411130303960607023", "13782708 43 18410575110480674114", "14950920 106 18059866107705138593", "14955137 171 18273498944938923326", "15081414 286 17917441895356199126", "15324884 4 18192687120794068733", "21033648 29 18128514047255560968", "21792961 116 18340770318007106790", "22122407 14 17203614766334042921", "23559900 14 18259981583073100637", "3178227 256 18272662267818836690", "350125 39 18270966863801431920", "392239 28 17845948432472114699", "4073 2 18335141977544091459", "484989 97 18410580574586097856", "5104073 3 18411987983486758801", "7495541 125 18411139151730250424" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61344, 10, -2 }, { 1513, 10, -2 }, { 443, 10, -2 }, { 175, 10, -2 }, { 82, 10, -2 }, { 19, 10, -1 }, { 24, 10, -2 }, { -645, 10, -2 }, { 544, 10, -2 }, { -6, 10, -1 }, { -68, 10, -2 }, { -131, 10, -2 }, { -1, 10, -2 }, { 465, 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 { 1250669, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 10, 9, 14, 19, 8, 18, 16, 17, 7, 3, 15, 11, 13, 2, 4, 12, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.56", "10 -0.57", "11 -0.57", "12 -0.65", "13 -0.57", "14 -0.73", "15 -0.73", "16 0.3", "17 0.28", "18 0.28", "19 0.56", "2 -0.56", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.3", "25 0.56", "26 0.28", "27 0.28", "28 0.34", "29 0.57", "3 -0.56", "30 0.57", "32 0.66", "33 0.06", "34 0.06", "4 -0.56", "45 0.37", "5 -0.68", "50 0.37", "51 0.4", "52 0.4", "54 0.4", "55 0.4", "56 0.4", "6 -0.68", "66 0.5", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 134, 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 { "23", "1 1 acceptor", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 donor", "1 15 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "3 12 13 32 anion", "6 2 16 18 19 21 23 rings", "6 3 17 20 22 24 25 rings" } } }, count { heavy-atom 34, atom-chiral 11, atom-chiral-def 10, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }