PC-Compounds ::= { { id { id cid 646510 }, 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 }, element { o, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 16, 16, 17, 18, 19, 20, 21, 21, 22, 24, 21, 23, 10, 11, 12, 16, 10, 13, 14, 30, 11, 13, 15, 31, 12, 14, 15, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 19, 45, 46, 20, 47, 48, 49, 50, 51, 52, 23, 25, 26, 27, 53, 54, 28, 55, 29, 56, 57, 58, 59, 29, 60, 61 }, order { double, single, single, single, single, single, single, single, 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, double, double, single, single, single, single, single, single, single, single, single, single, double, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -29527, 10, -4 }, { -12606, 10, -4 }, { 14151, 10, -4 }, { 34469, 10, -4 }, { 35262, 10, -4 }, { -35863, 10, -4 }, { -60126, 10, -4 }, { -46497, 10, -4 }, { -41998, 10, -4 }, { -49873, 10, -4 }, { -36298, 10, -4 }, { -31821, 10, -4 }, { -60409, 10, -4 }, { -5594, 10, -3 }, { -42387, 10, -4 }, { -25786, 10, -4 }, { -2181, 10, -4 }, { -789, 10, -3 }, { 9436, 10, -4 }, { 3817, 10, -4 }, { 27514, 10, -4 }, { 47424, 10, -4 }, { 47663, 10, -4 }, { 29176, 10, -4 }, { 58612, 10, -4 }, { 59693, 10, -4 }, { 30429, 10, -4 }, { 70501, 10, -4 }, { 71054, 10, -4 }, { -70062, 10, -4 }, { -46823, 10, -4 }, { -39126, 10, -4 }, { -49844, 10, -4 }, { -52967, 10, -4 }, { -39813, 10, -4 }, { -27233, 10, -4 }, { -2192, 10, -3 }, { -3205, 10, -3 }, { -63548, 10, -4 }, { -67811, 10, -4 }, { -63264, 10, -4 }, { -55864, 10, -4 }, { -32541, 10, -4 }, { -49476, 10, -4 }, { -6171, 10, -4 }, { 1201, 10, -4 }, { -4353, 10, -4 }, { -14743, 10, -4 }, { 6272, 10, -4 }, { 17506, 10, -4 }, { 786, 10, -3 }, { 457, 10, -4 }, { 18752, 10, -4 }, { 34608, 10, -4 }, { 58246, 10, -4 }, { 60227, 10, -4 }, { 40893, 10, -4 }, { 26401, 10, -4 }, { 24932, 10, -4 }, { 7948, 10, -3 }, { 80441, 10, -4 } }, y { { 26882, 10, -4 }, { 12596, 10, -4 }, { 4868, 10, -4 }, { -1203, 10, -4 }, { 729, 10, -4 }, { 4584, 10, -4 }, { -1767, 10, -4 }, { -12102, 10, -4 }, { -18436, 10, -4 }, { 9653, 10, -4 }, { -642, 10, -4 }, { -6943, 10, -4 }, { -6926, 10, -4 }, { -1323, 10, -3 }, { -23506, 10, -4 }, { 15737, 10, -4 }, { 22814, 10, -4 }, { -374, 10, -4 }, { 17897, 10, -4 }, { -55, 10, -2 }, { 1621, 10, -4 }, { -4071, 10, -4 }, { -2798, 10, -4 }, { -118, 10, -3 }, { -7562, 10, -4 }, { -511, 10, -3 }, { 12421, 10, -4 }, { -9825, 10, -4 }, { -8628, 10, -4 }, { 1886, 10, -4 }, { -15758, 10, -4 }, { -26596, 10, -4 }, { 13542, 10, -4 }, { 17976, 10, -4 }, { 7634, 10, -4 }, { -3661, 10, -4 }, { -11265, 10, -4 }, { -3131, 10, -4 }, { 1108, 10, -4 }, { -14964, 10, -4 }, { -21377, 10, -4 }, { -9731, 10, -4 }, { -27391, 10, -4 }, { -31832, 10, -4 }, { 32135, 10, -4 }, { 24896, 10, -4 }, { 151, 10, -3 }, { -8653, 10, -4 }, { 16849, 10, -4 }, { 25316, 10, -4 }, { -14616, 10, -4 }, { -8157, 10, -4 }, { -4417, 10, -4 }, { -8724, 10, -4 }, { -8478, 10, -4 }, { -4204, 10, -4 }, { 15595, 10, -4 }, { 12055, 10, -4 }, { 20079, 10, -4 }, { -12562, 10, -4 }, { -10449, 10, -4 } }, z { { -6095, 10, -4 }, { 887, 10, -4 }, { -3699, 10, -4 }, { 7073, 10, -4 }, { -15056, 10, -4 }, { -1173, 10, -4 }, { -4036, 10, -4 }, { 145, 10, -2 }, { -95, 10, -2 }, { -5138, 10, -4 }, { 13325, 10, -4 }, { -10575, 10, -4 }, { 10455, 10, -4 }, { -13408, 10, -4 }, { 5022, 10, -4 }, { -2363, 10, -4 }, { -22, 10, -4 }, { 5828, 10, -4 }, { -8607, 10, -4 }, { -2575, 10, -4 }, { -4407, 10, -4 }, { 361, 10, -3 }, { -10252, 10, -4 }, { 20538, 10, -4 }, { 11182, 10, -4 }, { -17133, 10, -4 }, { 27186, 10, -4 }, { 4169, 10, -4 }, { -9737, 10, -4 }, { -6862, 10, -4 }, { 24825, 10, -4 }, { -16227, 10, -4 }, { -15409, 10, -4 }, { 1323, 10, -4 }, { 1969, 10, -3 }, { 18447, 10, -4 }, { -9874, 10, -4 }, { -20901, 10, -4 }, { 17232, 10, -4 }, { 11415, 10, -4 }, { -1285, 10, -3 }, { -23804, 10, -4 }, { 7894, 10, -4 }, { 5891, 10, -4 }, { -4141, 10, -4 }, { 102, 10, -2 }, { 16056, 10, -4 }, { 6635, 10, -4 }, { -19058, 10, -4 }, { -8306, 10, -4 }, { 1984, 10, -4 }, { -12669, 10, -4 }, { 20361, 10, -4 }, { 26335, 10, -4 }, { 21976, 10, -4 }, { -27935, 10, -4 }, { 27778, 10, -4 }, { 37355, 10, -4 }, { 21618, 10, -4 }, { 9654, 10, -4 }, { -14907, 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 "0009DD6E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 967724, 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 { 58327, 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 12823295710625354231", "11045977 3 17561359599707009355", "11135926 11 17749383733246796043", "11315181 36 17676211277525685981", "11524674 6 17275384305009393055", "11545043 162 18201996608146379912", "11963148 33 18408881841448241830", "12166972 35 17385732417211985452", "12236239 1 17530967964744633796", "12516196 113 18411138039323229492", "12553582 1 18334573577482912811", "12633257 1 16128653072161918972", "12760667 363 18410856573178845325", "12788726 201 17895468125294539985", "13288520 33 18334017194471254909", "13668630 136 17385444310642375338", "13673619 4 18060422400491197736", "13782708 43 18130787833264881230", "14068700 675 18410011048173239429", "14251764 18 13182733745188593844", "14341114 176 16128377073437302632", "14849402 71 14907601459675793402", "14856354 85 18333736836017853631", "14950920 106 16200151036346134403", "15021287 119 15051728681690686856", "15183329 4 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"23035841 295 18409451379590195015", "23081809 10 17749113249597408108", "23198884 109 14923944553023405719", "23516275 137 17024321720843147547", "23522609 53 18119846618226092108", "23559900 14 18042405892699267997", "23569943 247 15122402996160076494", "249057 3 18261392222643651661", "2838139 119 12179845030667262846", "3004659 81 17531243976159135353", "312425 54 17131562673421168039", "335352 9 18334856105122600965", "3383291 50 18272088357695282791", "3411729 13 18193832872372160384", "351380 3 18186802491295189419", "392239 28 16558755650007292531", "397830 11 17559942368248129770", "4015057 19 16298684853380712548", "4073 2 16773790446403265910", "4098825 35 15213010528010753213", "484985 159 17822589282555020347", "497634 4 16950282893146684607", "504579 68 17095820854012678270", "5104073 3 18058738051750969915", "559249 180 18335700521204114349", "59755656 215 18412826854597278854", "6823239 73 18411129256205008096", "7495541 125 17917428748645818336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57101, 10, -2 }, { 1857, 10, -2 }, { 191, 10, -2 }, { 173, 10, -2 }, { 1335, 10, -2 }, { 58, 10, -2 }, { 75, 10, -2 }, { -892, 10, -2 }, { -86, 10, -2 }, { -193, 10, -2 }, { -21, 10, -2 }, { 119, 10, -2 }, { 1, 10, -1 }, { 96, 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 { 1261561, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3001, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 7, 3, 9, 4, 2, 8, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "16 0.57", "17 0.3", "18 0.3", "19 0.37", "2 -0.66", "20 0.37", "21 0.27", "22 -0.15", "23 0.23", "24 0.26", "25 -0.15", "26 -0.15", "28 -0.15", "29 -0.15", "3 -0.82", "4 0.05", "5 -0.57", "55 0.15", "56 0.15", "6 0.06", "60 0.15", "61 0.15" } }, { 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 { 64, 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 { "9", "1 1 acceptor", "4 3 4 5 21 cation", "5 4 5 21 22 23 rings", "6 2 3 17 18 19 20 rings", "6 22 23 25 26 28 29 rings", "6 6 7 8 10 11 13 rings", "6 6 7 9 10 12 14 rings", "6 6 8 9 11 12 15 rings", "6 7 8 9 13 14 15 rings" } } }, count { heavy-atom 29, 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 1 } } }