PC-Compounds ::= { { id { id cid 46920279 }, 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 }, element { o, o, o, o, n, n, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 25, 16, 26, 21, 24, 15, 6, 10, 30, 9, 15, 17, 33, 9, 12, 13, 11, 11, 15, 28, 14, 18, 29, 16, 31, 18, 19, 20, 32, 22, 34, 23, 35, 22, 23, 36, 37, 27, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 31006, 10, -4 }, { 7173, 10, -3 }, { -73651, 10, -4 }, { -17979, 10, -4 }, { 10335, 10, -4 }, { 23424, 10, -4 }, { -18955, 10, -4 }, { 3584, 10, -3 }, { 23451, 10, -4 }, { 216, 10, -3 }, { 1048, 10, -3 }, { 3926, 10, -3 }, { 44481, 10, -4 }, { 51322, 10, -4 }, { -12088, 10, -4 }, { 59965, 10, -4 }, { -32871, 10, -4 }, { 56545, 10, -4 }, { -41915, 10, -4 }, { -3753, 10, -3 }, { -60277, 10, -4 }, { -55617, 10, -4 }, { -51233, 10, -4 }, { -78318, 10, -4 }, { 32857, 10, -4 }, { 80088, 10, -4 }, { -92512, 10, -4 }, { 7742, 10, -4 }, { 41976, 10, -4 }, { 7682, 10, -4 }, { 54001, 10, -4 }, { 6278, 10, -3 }, { -133, 10, -2 }, { -39073, 10, -4 }, { -30587, 10, -4 }, { -62627, 10, -4 }, { -54426, 10, -4 }, { -72262, 10, -4 }, { -78071, 10, -4 }, { 42753, 10, -4 }, { 31651, 10, -4 }, { 25277, 10, -4 }, { 75236, 10, -4 }, { 8349, 10, -3 }, { 89007, 10, -4 }, { -92942, 10, -4 }, { -99036, 10, -4 }, { -96457, 10, -4 } }, y { { 7682, 10, -4 }, { 18556, 10, -4 }, { 6762, 10, -4 }, { -26707, 10, -4 }, { -25969, 10, -4 }, { -22933, 10, -4 }, { -3271, 10, -4 }, { -2281, 10, -4 }, { -9585, 10, -4 }, { -15068, 10, -4 }, { -4141, 10, -4 }, { 6123, 10, -4 }, { -3682, 10, -4 }, { 13124, 10, -4 }, { -1562, 10, -3 }, { 11721, 10, -4 }, { -723, 10, -4 }, { 3317, 10, -4 }, { -11342, 10, -4 }, { 12415, 10, -4 }, { 4312, 10, -4 }, { -8825, 10, -4 }, { 1493, 10, -3 }, { 18916, 10, -4 }, { -1285, 10, -4 }, { 16662, 10, -4 }, { 16914, 10, -4 }, { 6305, 10, -4 }, { -10155, 10, -4 }, { -35737, 10, -4 }, { 19685, 10, -4 }, { 1773, 10, -4 }, { 5178, 10, -4 }, { -2176, 10, -3 }, { 20779, 10, -4 }, { -17129, 10, -4 }, { 25287, 10, -4 }, { 21875, 10, -4 }, { 26859, 10, -4 }, { 133, 10, -4 }, { -11681, 10, -4 }, { 933, 10, -4 }, { 20176, 10, -4 }, { 6283, 10, -4 }, { 22843, 10, -4 }, { 8901, 10, -4 }, { 13918, 10, -4 }, { 26091, 10, -4 } }, z { { -19243, 10, -4 }, { 2884, 10, -4 }, { -2166, 10, -4 }, { 1247, 10, -4 }, { 2251, 10, -4 }, { 2513, 10, -4 }, { 586, 10, -4 }, { 2096, 10, -4 }, { 2024, 10, -4 }, { 1615, 10, -4 }, { 1456, 10, -4 }, { -8499, 10, -4 }, { 12958, 10, -4 }, { -8235, 10, -4 }, { 123, 10, -3 }, { 2624, 10, -4 }, { -128, 10, -4 }, { 1322, 10, -3 }, { -27, 10, -3 }, { -677, 10, -4 }, { -1504, 10, -4 }, { -956, 10, -4 }, { -1365, 10, -4 }, { 3674, 10, -4 }, { -30172, 10, -4 }, { 14295, 10, -4 }, { 8541, 10, -4 }, { 101, 10, -3 }, { 21333, 10, -4 }, { 2533, 10, -4 }, { -1648, 10, -3 }, { 2196, 10, -3 }, { 604, 10, -4 }, { 126, 10, -4 }, { -633, 10, -4 }, { -1059, 10, -4 }, { -2055, 10, -4 }, { 12332, 10, -4 }, { -3867, 10, -4 }, { -3463, 10, -3 }, { -26975, 10, -4 }, { -37734, 10, -4 }, { 23464, 10, -4 }, { 15111, 10, -4 }, { 12829, 10, -4 }, { 15993, 10, -4 }, { 273, 10, -4 }, { 12994, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBF25700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 965021, 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 { 50749, 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 17967817133184709281", "10162869 55 17530960332973195607", "10693767 8 12678646139305187452", "11408170 132 12895075098246823147", "11409948 41 14620251711166665940", "11724838 91 17967249836139204891", "125118 31 17822858559883080373", "12633257 1 15792010142941680506", "12838862 33 18337375102782613925", "13668630 136 9727636102899932641", "13673619 4 12251893794632218814", "13685833 64 8502652614650855499", "14123256 34 9511462238348875613", "14294032 229 18200313354840083711", "15183329 4 11671782659518957527", "15188451 53 12179846100198184133", "15348495 7 14634880781201547061", "1577012 14 18408315596953269187", "15840311 113 18261109656486011322", "16989713 51 17416392385390494311", "17134984 74 14476953493449749309", "1768 4 18341899585189519337", "19302320 297 18040721393535685652", "2026 5 10665213839691268433", "20554085 129 17988349443439791562", "20721686 146 18199468934990831356", "21033648 29 18198609120970539592", "21298829 104 18411139117471102449", "21304304 249 8286196158869883249", "21521239 73 12679195933799790604", "22149856 69 18264230057991304067", "23524908 199 17703516507020600292", "23559900 14 9222936072163605647", "23576562 1 16199282431541676825", "24771293 8 18410571791172730285", "25269216 80 16773218700699207549", "3178227 256 14707205522627266640", "3472631 163 18270963556982556372", "34797466 226 17704075066974359557", "351380 3 10519987058380716847", "3711267 37 18130236952703001049", "4073 2 18334016095055352715", "445580 126 18335417958841210889", "465052 167 8502372252318594802", "5104073 3 18041001709245415851", "5385378 56 18259980445154635314", "5718773 13 8718824293417058393", "5758199 1 18411981347899130643", "57634706 306 15840689938377805600", "58260988 587 11891636649818800894", "5937810 71 17131841924522796185", "59682541 35 18186525419446058201", "59682541 52 16845300393160498294", "6438161 24 10159693581990373065", "9962374 69 10737580439571835241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51723, 10, -2 }, { 2449, 10, -2 }, { 228, 10, -2 }, { 139, 10, -2 }, { 2508, 10, -2 }, { 77, 10, -2 }, { -107, 10, -2 }, { -2095, 10, -2 }, { 616, 10, -2 }, { 5, 10, -1 }, { 4, 10, -1 }, { -283, 10, -2 }, { -21, 10, -2 }, { -5, 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 { 1114323, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 21, 18, 9, 6, 17, 7, 10, 13, 2, 3, 14, 5, 15, 20, 19, 12, 8, 16, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 -0.24", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.71", "16 0.08", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.27", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 0.3", "6 -0.71", "7 -0.55", "8 0.05", "9 0.23" } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "5 5 6 9 10 11 rings", "6 17 19 20 21 22 23 rings", "6 8 12 13 14 16 18 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }