PC-Compounds ::= { { id { id cid 70695727 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 23, 23, 25, 25, 26, 26, 26 }, aid2 { 9, 11, 10, 12, 19, 25, 22, 25, 21, 26, 24, 43, 8, 9, 12, 27, 10, 11, 28, 13, 29, 14, 30, 31, 32, 33, 34, 15, 16, 17, 18, 19, 35, 20, 36, 21, 37, 23, 38, 22, 22, 39, 24, 24, 40, 41, 42, 44, 45, 46 }, order { 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, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 12, bottom 9, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 13, bottom 7, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 14, below 30, parity clockwise, 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 }, conformers { { x { { -8621, 10, -4 }, { 15461, 10, -4 }, { -43492, 10, -4 }, { -62807, 10, -4 }, { 45866, 10, -4 }, { 65432, 10, -4 }, { -6373, 10, -4 }, { 3841, 10, -4 }, { -15798, 10, -4 }, { 16092, 10, -4 }, { 4534, 10, -4 }, { 2256, 10, -4 }, { -2863, 10, -3 }, { 29241, 10, -4 }, { -29176, 10, -4 }, { -399, 10, -2 }, { 31572, 10, -4 }, { 39055, 10, -4 }, { -41092, 10, -4 }, { -51845, 10, -4 }, { 43719, 10, -4 }, { -52122, 10, -4 }, { 51202, 10, -4 }, { 53534, 10, -4 }, { -57268, 10, -4 }, { 35319, 10, -4 }, { -11349, 10, -4 }, { 492, 10, -4 }, { -18367, 10, -4 }, { 15114, 10, -4 }, { 11463, 10, -4 }, { 7416, 10, -4 }, { 3087, 10, -4 }, { -1613, 10, -4 }, { -20644, 10, -4 }, { -39411, 10, -4 }, { 23599, 10, -4 }, { 37544, 10, -4 }, { -60556, 10, -4 }, { 58761, 10, -4 }, { -63223, 10, -4 }, { -5795, 10, -3 }, { 70973, 10, -4 }, { 38733, 10, -4 }, { 26318, 10, -4 }, { 33301, 10, -4 } }, y { { 9221, 10, -4 }, { 255, 10, -2 }, { -24886, 10, -4 }, { -12479, 10, -4 }, { -26895, 10, -4 }, { -9892, 10, -4 }, { 16842, 10, -4 }, { 6067, 10, -4 }, { 16, 10, -1 }, { 11129, 10, -4 }, { 5945, 10, -4 }, { 29425, 10, -4 }, { 8644, 10, -4 }, { 5494, 10, -4 }, { -5254, 10, -4 }, { 15881, 10, -4 }, { -8246, 10, -4 }, { 14026, 10, -4 }, { -11507, 10, -4 }, { 9305, 10, -4 }, { -13455, 10, -4 }, { -4423, 10, -4 }, { 8818, 10, -4 }, { -4922, 10, -4 }, { -25429, 10, -4 }, { -34911, 10, -4 }, { 15649, 10, -4 }, { -3721, 10, -4 }, { 25956, 10, -4 }, { 8641, 10, -4 }, { 13405, 10, -4 }, { -3851, 10, -4 }, { 34278, 10, -4 }, { 36811, 10, -4 }, { -11121, 10, -4 }, { 26695, 10, -4 }, { -14376, 10, -4 }, { 24763, 10, -4 }, { 14848, 10, -4 }, { 15576, 10, -4 }, { -29969, 10, -4 }, { -31763, 10, -4 }, { -2538, 10, -4 }, { -45312, 10, -4 }, { -34361, 10, -4 }, { -32517, 10, -4 } }, z { { -1742, 10, -3 }, { 939, 10, -3 }, { -2607, 10, -4 }, { 4726, 10, -4 }, { 1885, 10, -4 }, { -8145, 10, -4 }, { 5032, 10, -4 }, { 2505, 10, -4 }, { -6917, 10, -4 }, { 999, 10, -3 }, { -1271, 10, -3 }, { 5338, 10, -4 }, { -3685, 10, -4 }, { 5171, 10, -4 }, { -4981, 10, -4 }, { 593, 10, -4 }, { 5752, 10, -4 }, { 129, 10, -4 }, { -1929, 10, -4 }, { 3621, 10, -4 }, { 1288, 10, -4 }, { 2257, 10, -4 }, { -4332, 10, -4 }, { -3753, 10, -4 }, { 1628, 10, -4 }, { 7174, 10, -4 }, { 14729, 10, -4 }, { 6122, 10, -4 }, { -10732, 10, -4 }, { 20644, 10, -4 }, { -16752, 10, -4 }, { -16637, 10, -4 }, { -4447, 10, -4 }, { 12426, 10, -4 }, { -8197, 10, -4 }, { 1607, 10, -4 }, { 9815, 10, -4 }, { -486, 10, -4 }, { 6926, 10, -4 }, { -8245, 10, -4 }, { -6376, 10, -4 }, { 10547, 10, -4 }, { -11278, 10, -4 }, { 6895, 10, -4 }, { 956, 10, -4 }, { 17671, 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 "0436BB2F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 896695, 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 { 56408, 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 { "11045515 52 18187082802537197732", "11089746 13 10879990250974986724", "11524674 6 17132114650218276703", "117089 54 17699300871650008382", "11763715 3 18190482492622013668", "11796584 16 18341615862863282940", "11963148 33 18335975411780676370", "12107183 9 18271536295451730625", "12422481 6 16702020816604700580", "12516196 113 18342457058094182776", "12596602 18 17274822505711353474", "12633257 1 16917070027121635583", "12788726 201 17845658027994606208", "13103583 49 18060149725743922561", "13402501 40 18410576201408012027", "13533116 47 18196650907693263371", "13544653 18 18334582334251485209", "1361 2 17968667137282958524", "13690498 29 18187080646563114341", "13740256 8 18412545418211625761", "13782708 43 17603863339725627106", "13911852 28 18341043039133794175", "13911987 19 13984668044270580205", "14251764 30 18409729560226600428", "14341114 176 18271527602057971929", "14420673 8 18341899545944008239", "14617045 38 18408890645866674938", "14950920 106 17488470848621239355", "15183329 4 18409729551974607643", "15537594 2 18272928345322057894", "15799311 1 18337125496098943883", "15927050 60 17624412378672202100", "17492 89 18196088833908545190", "17844677 252 18412269440798744505", "17909252 39 18270959047383304370", "1813 80 17603864516024472373", "20157964 124 8358265842876589616", "21033648 29 15195286378853672329", "21267235 1 18341337750867109228", "21475661 188 10447927282715829722", "22950370 63 18411420600546948928", "23522609 53 18123502515974007857", "23559900 14 18339633555869834393", "239999 70 18202285806175512404", "25222932 49 18343015627492484742", "3004659 81 18261110760297816322", "314194 84 18411979208530929583", "33382 64 18409732858946100352", "335352 9 18411698769474982293", "3421961 26 18342452690117944992", "3737641 26 18335701598444723379", "4073 2 18334018332015122531", "439807 62 18260829267487680403", "444735 86 18260534637126706995", "44880168 125 17060055896312377726", "46194498 28 17531526598050552292", "463206 1 18338233881298361218", "465052 167 18131356331904404116", "5104073 3 18131066017653072152", "54039377 194 18202289061956382870", "636775 8 18200888284216455862", "7970288 3 17688304587188596450", "8863177 126 18342736364001587051", "999808 66 18114195159272375731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49985, 10, -2 }, { 1509, 10, -2 }, { 319, 10, -2 }, { 98, 10, -2 }, { 274, 10, -2 }, { 169, 10, -2 }, { -17, 10, -2 }, { 1018, 10, -2 }, { -23, 10, -2 }, { -52, 10, -2 }, { 71, 10, -2 }, { -23, 10, -2 }, { -22, 10, -2 }, { -4, 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 { 1116819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2682, 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, 17, 5, 15, 8, 11, 14, 20, 16, 21, 25, 6, 4, 18, 12, 7, 3, 19, 9, 2, 23, 22, 26, 10, 24, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.56", "10 0.42", "11 0.28", "12 0.28", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.56", "20 -0.15", "21 0.08", "22 0.08", "23 -0.15", "24 0.08", "25 0.56", "26 0.28", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "43 0.45", "5 -0.36", "6 -0.53", "9 0.42" } }, { 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 { 48, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 8 9 11 rings", "5 2 7 8 10 12 rings", "5 3 4 19 22 25 rings", "6 13 15 16 19 20 22 rings", "6 14 17 18 21 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }