PC-Compounds ::= { { id { id cid 52907894 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 16, 19, 12, 20, 8, 12, 28, 16, 20, 34, 13, 16, 9, 26, 27, 10, 11, 14, 15, 29, 13, 19, 18, 30, 18, 31, 20, 21, 22, 32, 33, 23, 35, 24, 36, 25, 37, 25, 38, 39 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 31624, 10, -4 }, { -12256, 10, -4 }, { 28658, 10, -4 }, { -24554, 10, -4 }, { 23725, 10, -4 }, { -27078, 10, -4 }, { -3179, 10, -4 }, { 37029, 10, -4 }, { 45441, 10, -4 }, { 43649, 10, -4 }, { 55243, 10, -4 }, { 20117, 10, -4 }, { 6468, 10, -4 }, { 5166, 10, -3 }, { 63256, 10, -4 }, { -13979, 10, -4 }, { -45824, 10, -4 }, { 61465, 10, -4 }, { 1, 10, -1 }, { -3163, 10, -3 }, { -52442, 10, -4 }, { -52825, 10, -4 }, { -66062, 10, -4 }, { -66444, 10, -4 }, { -73063, 10, -4 }, { 36135, 10, -4 }, { 4168, 10, -3 }, { 16535, 10, -4 }, { 5677, 10, -3 }, { 50391, 10, -4 }, { 70887, 10, -4 }, { 67703, 10, -4 }, { 4674, 10, -4 }, { -33695, 10, -4 }, { -47195, 10, -4 }, { -48041, 10, -4 }, { -71219, 10, -4 }, { -71883, 10, -4 }, { -83663, 10, -4 } }, y { { 28444, 10, -4 }, { -2727, 10, -3 }, { -25559, 10, -4 }, { 12301, 10, -4 }, { -4035, 10, -4 }, { -924, 10, -3 }, { -874, 10, -3 }, { -668, 10, -4 }, { 5067, 10, -4 }, { 18136, 10, -4 }, { -3024, 10, -4 }, { -16452, 10, -4 }, { -18359, 10, -4 }, { 23113, 10, -4 }, { 1953, 10, -4 }, { -14562, 10, -4 }, { 5947, 10, -4 }, { 15022, 10, -4 }, { -29626, 10, -4 }, { 3432, 10, -4 }, { 1513, 10, -3 }, { -839, 10, -4 }, { 17529, 10, -4 }, { 1559, 10, -4 }, { 10742, 10, -4 }, { 6362, 10, -4 }, { -9702, 10, -4 }, { 3088, 10, -4 }, { -13235, 10, -4 }, { 33275, 10, -4 }, { -4348, 10, -4 }, { 18895, 10, -4 }, { -3934, 10, -3 }, { -1603, 10, -3 }, { 20489, 10, -4 }, { -7785, 10, -4 }, { 24673, 10, -4 }, { -3656, 10, -4 }, { 12622, 10, -4 } }, z { { -711, 10, -3 }, { 5843, 10, -4 }, { -4212, 10, -4 }, { -6801, 10, -4 }, { -11288, 10, -4 }, { 2157, 10, -4 }, { -3417, 10, -4 }, { -15819, 10, -4 }, { -4784, 10, -4 }, { -251, 10, -4 }, { 958, 10, -4 }, { -5635, 10, -4 }, { -1843, 10, -4 }, { 10025, 10, -4 }, { 11234, 10, -4 }, { 1282, 10, -4 }, { 154, 10, -4 }, { 15768, 10, -4 }, { 3777, 10, -4 }, { -1754, 10, -4 }, { -7996, 10, -4 }, { 10128, 10, -4 }, { -6172, 10, -4 }, { 11953, 10, -4 }, { 3803, 10, -4 }, { -24173, 10, -4 }, { -19946, 10, -4 }, { -12203, 10, -4 }, { -2438, 10, -4 }, { 13673, 10, -4 }, { 15709, 10, -4 }, { 23771, 10, -4 }, { 6738, 10, -4 }, { 5796, 10, -4 }, { -15863, 10, -4 }, { 16966, 10, -4 }, { -12522, 10, -4 }, { 19776, 10, -4 }, { 5236, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03274F7600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553714, 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 { 35522, 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 17968101944707527797", "10074138 170 17822857622910498579", "10319926 262 17458352948144443643", "10669705 162 10737549636625616147", "10692045 39 18114174195231295578", "10835480 77 18189049799465055693", "10939801 23 17968099785030900180", "11646440 116 18341901787468842976", "12107183 9 18261944203313291842", "12778500 126 17749100068195110088", "12895836 83 17275381019464561911", "13402501 40 18410291415006208948", "13530399 1 17914055301825071049", "13673619 4 11891326548367772190", "13685833 64 8718823193530715143", "13955234 65 18191872223563747363", "14123256 34 9007056885529165049", "14216079 64 8214145149058673249", "14461889 52 18113628897720009411", "14681490 219 17346597461195526313", "14904525 67 17915748574820583377", "15238133 3 18260269690043143324", "15419008 145 18189043206241986880", "16760501 71 18408886243540488171", "16994733 274 16917071032064803737", "20157964 124 17989208123160370838", "20567600 254 18334573525531965511", "20715895 44 18341894112884108656", "21033648 29 18058717148540772680", "21033650 10 14333139550771395635", "21150785 3 16773790403679978197", "21315763 76 18201721760051096896", "21774942 28 17131841911089007864", "21792934 111 18041278756448219925", "21859007 373 17460301171016091559", "22864921 47 14852473059424945345", "23016692 55 9943807798102199330", "249999 5 18189333472489608554", "2748736 6 18412823599122682145", "2838139 119 18342449339979754253", "2916195 48 18411138039386390095", "312425 54 14779555624679827993", "3472631 163 18131632304901395174", "34797466 226 17632584808156710583", "3680242 22 18335422361525580800", "4093350 32 17346325855773560381", "4340502 62 18409450271467481886", "445580 126 18341046341931749673", "5104073 3 17751076023770944418", "5372103 7 14979090623582380274", "5385378 56 18334573495657592314", "54039377 194 12396842387216765240", "543368 44 17917712388518050857", "59682541 35 18334586746375012259" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48381, 10, -2 }, { 1993, 10, -2 }, { 299, 10, -2 }, { 119, 10, -2 }, { 1548, 10, -2 }, { 92, 10, -2 }, { 9, 10, -2 }, { -1378, 10, -2 }, { 545, 10, -2 }, { -193, 10, -2 }, { -2, 10, -2 }, { -86, 10, -2 }, { -3, 10, -1 }, { 157, 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 { 1039304, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2662, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 125, 78, 168, 16, 105, 165, 135, 50, 75, 139, 148, 68, 57, 147, 118, 77, 160, 25, 129, 130, 137, 146, 114, 126, 178, 59, 124, 81, 111, 141, 80, 88, 79, 91, 89, 134, 42, 144, 138, 107, 177, 169, 66, 34, 45, 48, 121, 131, 122, 158, 22, 161, 85, 44, 176, 175, 128, 36, 15, 106, 127, 21, 159, 63, 98, 67, 100, 8, 2, 153, 152, 72, 180, 170, 157, 6, 74, 171, 35, 12, 84, 73, 172, 164, 11, 166, 103, 97, 71, 17, 99, 174, 156, 140, 76, 155, 133, 52, 108, 132, 101, 112, 115, 151, 24, 69, 14, 162, 54, 46, 58, 64, 142, 40, 49, 60, 87, 163, 56, 143, 3, 145, 86, 120, 94, 149, 47, 119, 116, 39, 31, 38, 19, 90, 150, 83, 96, 92, 167, 23, 109, 55, 37, 62, 104, 93, 117, 82, 7, 10, 173, 154, 33, 53, 43, 179, 27, 113, 28, 102, 9, 61, 20, 18, 123, 29, 70, 110, 26, 51, 95, 65, 13, 4, 5, 32, 30, 41, 136 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 0.18", "11 -0.15", "12 0.72", "13 0.14", "14 -0.15", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 -0.01", "2 -0.28", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.73", "6 -0.49", "7 -0.57", "8 0.44", "9 -0.14" } }, { 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 { 7, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 7 13 16 19 rings", "6 17 21 22 23 24 25 rings", "6 9 10 11 14 15 18 rings" } } }, count { heavy-atom 25, 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 6 } } }