PC-Compounds ::= { { id { id cid 68846883 }, 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 }, element { o, o, n, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 11, 18, 9, 11, 32, 8, 37, 38, 18, 21, 41, 20, 26, 22, 48, 49, 11, 12, 29, 10, 30, 31, 14, 15, 19, 20, 16, 17, 18, 16, 33, 17, 34, 35, 36, 23, 39, 40, 22, 24, 25, 26, 42, 27, 43, 28, 44, 45, 28, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 11, bottom 12, below 29, 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 }, conformers { { x { { -36081, 10, -4 }, { 30871, 10, -4 }, { -36009, 10, -4 }, { -60722, 10, -4 }, { 33607, 10, -4 }, { -43234, 10, -4 }, { 44546, 10, -4 }, { -51518, 10, -4 }, { -25669, 10, -4 }, { -11996, 10, -4 }, { -40405, 10, -4 }, { -45798, 10, -4 }, { 13405, 10, -4 }, { -9011, 10, -4 }, { -2281, 10, -4 }, { 3689, 10, -4 }, { 10419, 10, -4 }, { 26652, 10, -4 }, { -38145, 10, -4 }, { -48033, 10, -4 }, { 4644, 10, -3 }, { 51782, 10, -4 }, { -33034, 10, -4 }, { 53757, 10, -4 }, { 64439, 10, -4 }, { -3584, 10, -3 }, { 66414, 10, -4 }, { 71754, 10, -4 }, { -57147, 10, -4 }, { -27723, 10, -4 }, { -26353, 10, -4 }, { -40008, 10, -4 }, { -16475, 10, -4 }, { -4444, 10, -4 }, { 5786, 10, -4 }, { 17749, 10, -4 }, { -68605, 10, -4 }, { -64688, 10, -4 }, { -36088, 10, -4 }, { -5392, 10, -3 }, { 28811, 10, -4 }, { -27049, 10, -4 }, { 50414, 10, -4 }, { 68724, 10, -4 }, { -32088, 10, -4 }, { 7213, 10, -3 }, { 81611, 10, -4 }, { 48685, 10, -4 }, { 35473, 10, -4 } }, y { { 12024, 10, -4 }, { 6898, 10, -4 }, { 19201, 10, -4 }, { 539, 10, -4 }, { 3029, 10, -4 }, { -28372, 10, -4 }, { -5571, 10, -4 }, { 1757, 10, -4 }, { 2919, 10, -3 }, { 23522, 10, -4 }, { 11356, 10, -4 }, { -1159, 10, -3 }, { 12988, 10, -4 }, { 17751, 10, -4 }, { 24024, 10, -4 }, { 12485, 10, -4 }, { 18757, 10, -4 }, { 7505, 10, -4 }, { -19256, 10, -4 }, { -16549, 10, -4 }, { -293, 10, -3 }, { -7133, 10, -4 }, { -31475, 10, -4 }, { -4576, 10, -4 }, { -12979, 10, -4 }, { -35546, 10, -4 }, { -10423, 10, -4 }, { -14624, 10, -4 }, { 6216, 10, -4 }, { 37164, 10, -4 }, { 33584, 10, -4 }, { 17826, 10, -4 }, { 17318, 10, -4 }, { 2856, 10, -3 }, { 7997, 10, -4 }, { 19748, 10, -4 }, { -5361, 10, -4 }, { 9681, 10, -4 }, { -15908, 10, -4 }, { -11041, 10, -4 }, { 3492, 10, -4 }, { -37623, 10, -4 }, { -1559, 10, -4 }, { -163, 10, -2 }, { -44997, 10, -4 }, { -11699, 10, -4 }, { -19174, 10, -4 }, { -869, 10, -3 }, { -1173, 10, -4 } }, z { { 20169, 10, -4 }, { -218, 10, -2 }, { -1901, 10, -4 }, { 15884, 10, -4 }, { 1182, 10, -4 }, { -16982, 10, -4 }, { 26077, 10, -4 }, { 454, 10, -3 }, { -476, 10, -4 }, { -2998, 10, -4 }, { 8674, 10, -4 }, { 232, 10, -4 }, { -7692, 10, -4 }, { -15342, 10, -4 }, { 6999, 10, -4 }, { -17688, 10, -4 }, { 4651, 10, -4 }, { -10137, 10, -4 }, { 8949, 10, -4 }, { -12512, 10, -4 }, { 1861, 10, -4 }, { 14042, 10, -4 }, { 4716, 10, -4 }, { -9901, 10, -4 }, { 14462, 10, -4 }, { -8227, 10, -4 }, { -9482, 10, -4 }, { 2699, 10, -4 }, { -3756, 10, -4 }, { -7704, 10, -4 }, { 954, 10, -3 }, { -11137, 10, -4 }, { -2323, 10, -3 }, { 16635, 10, -4 }, { -27363, 10, -4 }, { 12601, 10, -4 }, { 13232, 10, -4 }, { 18045, 10, -4 }, { 19076, 10, -4 }, { -19782, 10, -4 }, { 10091, 10, -4 }, { 11341, 10, -4 }, { -19715, 10, -4 }, { 23884, 10, -4 }, { -12012, 10, -4 }, { -1863, 10, -3 }, { 3025, 10, -4 }, { 3477, 10, -3 }, { 26313, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041A852300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 900052, 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 { 60899, 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 { "10042902 136 18336543918935403554", "10291535 26 9799400140403074653", "10622 236 18193554704155978623", "11211813 140 17896299394639598466", "11227150 75 16768417261827546431", "11479125 193 13986668151123553646", "11524674 6 17917427588830322175", "12422481 6 17918277567090403838", "12633257 1 18130240332250775441", "14705955 166 16844459228374568113", "14844126 61 18337393747504704025", "14950920 106 17917991680760182968", "15163728 17 9150901606271359017", "15183329 4 17530961402008816538", "15320294 125 18333455326770906551", "15348495 7 17846774118206622656", "15352257 5 18270687450958163134", "15728490 51 18335704966743244004", "17857418 61 18259704493178423068", "17913733 40 15985108487787309582", "18608769 82 18272933792021097094", "19611394 137 18060697270029734208", "208703 8 18187650253621139491", "21033648 29 16056615252327547045", "229767 44 18343023302467459447", "23516275 137 17610926503279426154", "23536364 44 13984653746361200525", "23569914 152 13338062758431314570", "238918 7 17917721183688466510", "312425 54 17775291516957193106", "328310 18 12324238334807373943", "3383291 50 18202008750852771551", "397830 11 18201424905672101840", "4015057 19 15936994975938206468", "4098825 35 15791728573512528205", "46194498 28 13912902980333714374", "463206 1 18261960742646812283", "484985 159 18337941347255221559", "5085150 59 18338789010653646917", "5104073 3 17916313903868809889", "559249 180 18333734590092523917", "8863177 126 18343015610533933944", "9953998 17 18202562860955785320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53958, 10, -2 }, { 1776, 10, -2 }, { 358, 10, -2 }, { 188, 10, -2 }, { 1968, 10, -2 }, { 129, 10, -2 }, { -19, 10, -2 }, { 1276, 10, -2 }, { -391, 10, -2 }, { -549, 10, -2 }, { 6, 10, -1 }, { 66, 10, -2 }, { 15, 10, -2 }, { -216, 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 { 1162943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2932, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 15, 16, 50, 65, 17, 53, 57, 54, 24, 51, 42, 71, 33, 22, 19, 39, 13, 62, 31, 12, 55, 11, 45, 69, 68, 74, 58, 18, 40, 41, 20, 44, 47, 52, 60, 28, 70, 7, 63, 23, 29, 34, 37, 2, 66, 72, 6, 30, 8, 75, 32, 56, 25, 14, 38, 10, 48, 35, 43, 49, 21, 67, 59, 5, 9, 26, 61, 27, 3, 64, 36, 73, 46 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 -0.14", "11 0.57", "12 -0.14", "13 0.09", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 0.16", "21 0.12", "22 0.1", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 -0.15", "28 -0.15", "3 -0.73", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.36", "38 0.36", "39 0.15", "4 -0.99", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.4", "5 -0.55", "6 -0.62", "7 -0.9", "8 0.47", "9 0.44" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 cation", "1 7 donor", "6 10 13 14 15 16 17 rings", "6 21 22 24 25 27 28 rings", "6 6 12 19 20 23 26 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }