PC-Compounds ::= { { id { id cid 33672 }, 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 }, element { s, o, o, o, o, o, o, 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, 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, 1, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 10, 11, 14, 17, 44, 17, 18, 21, 27, 21, 10, 12, 14, 13, 18, 42, 13, 33, 12, 15, 16, 17, 34, 14, 35, 36, 37, 38, 39, 40, 41, 19, 20, 21, 43, 22, 23, 24, 45, 25, 46, 26, 47, 26, 48, 49, 28, 29, 30, 50, 31, 51, 32, 52, 32, 53, 54 }, order { single, single, double, single, single, double, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 8, bottom 13, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 17, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 10, bottom 14, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 18, top 20, bottom 21, below 43, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -32282, 10, -4 }, { -23832, 10, -4 }, { -6152, 10, -3 }, { -61424, 10, -4 }, { 3355, 10, -4 }, { 31498, 10, -4 }, { 17073, 10, -4 }, { -38617, 10, -4 }, { -892, 10, -3 }, { -34439, 10, -4 }, { -45728, 10, -4 }, { -43917, 10, -4 }, { -21916, 10, -4 }, { -27704, 10, -4 }, { -43442, 10, -4 }, { -59177, 10, -4 }, { -56425, 10, -4 }, { 2799, 10, -4 }, { 15096, 10, -4 }, { 25273, 10, -4 }, { 21101, 10, -4 }, { 24758, 10, -4 }, { 34763, 10, -4 }, { 34101, 10, -4 }, { 44106, 10, -4 }, { 43774, 10, -4 }, { 37623, 10, -4 }, { 32707, 10, -4 }, { 48342, 10, -4 }, { 38821, 10, -4 }, { 54456, 10, -4 }, { 49695, 10, -4 }, { -4138, 10, -3 }, { -36604, 10, -4 }, { -216, 10, -2 }, { -43791, 10, -4 }, { -33732, 10, -4 }, { -51141, 10, -4 }, { -61361, 10, -4 }, { -59411, 10, -4 }, { -67449, 10, -4 }, { -836, 10, -3 }, { 11982, 10, -4 }, { -69747, 10, -4 }, { 17248, 10, -4 }, { 3512, 10, -3 }, { 33839, 10, -4 }, { 51616, 10, -4 }, { 51042, 10, -4 }, { 24248, 10, -4 }, { 52052, 10, -4 }, { 35114, 10, -4 }, { 62924, 10, -4 }, { 54456, 10, -4 } }, y { { -3853, 10, -4 }, { -2045, 10, -4 }, { 22061, 10, -4 }, { 1529, 10, -4 }, { -15847, 10, -4 }, { 7766, 10, -4 }, { 10949, 10, -4 }, { -5359, 10, -4 }, { -13613, 10, -4 }, { -14681, 10, -4 }, { 7556, 10, -4 }, { 7586, 10, -4 }, { -17531, 10, -4 }, { -7378, 10, -4 }, { 21478, 10, -4 }, { 1943, 10, -4 }, { 9718, 10, -4 }, { -13099, 10, -4 }, { -8955, 10, -4 }, { -20231, 10, -4 }, { 4302, 10, -4 }, { -29825, 10, -4 }, { -20586, 10, -4 }, { -40181, 10, -4 }, { -30945, 10, -4 }, { -40741, 10, -4 }, { 1985, 10, -3 }, { 31514, 10, -4 }, { 19641, 10, -4 }, { 43585, 10, -4 }, { 31712, 10, -4 }, { 43684, 10, -4 }, { -23041, 10, -4 }, { 15131, 10, -4 }, { -27729, 10, -4 }, { 21294, 10, -4 }, { 25618, 10, -4 }, { 28511, 10, -4 }, { -7883, 10, -4 }, { 918, 10, -4 }, { 8601, 10, -4 }, { -1122, 10, -3 }, { -7154, 10, -4 }, { 23654, 10, -4 }, { -29479, 10, -4 }, { -13172, 10, -4 }, { -47814, 10, -4 }, { -31404, 10, -4 }, { -48811, 10, -4 }, { 31436, 10, -4 }, { 10324, 10, -4 }, { 52906, 10, -4 }, { 31789, 10, -4 }, { 53082, 10, -4 } }, z { { 20018, 10, -4 }, { -23185, 10, -4 }, { -6889, 10, -4 }, { -16791, 10, -4 }, { -16891, 10, -4 }, { 7286, 10, -4 }, { -10808, 10, -4 }, { -509, 10, -3 }, { 2652, 10, -4 }, { 5424, 10, -4 }, { 14022, 10, -4 }, { -1309, 10, -4 }, { -2981, 10, -4 }, { -13036, 10, -4 }, { 19936, 10, -4 }, { 18835, 10, -4 }, { -9223, 10, -4 }, { -4914, 10, -4 }, { 3164, 10, -4 }, { 3046, 10, -4 }, { -1343, 10, -4 }, { 12971, 10, -4 }, { -6987, 10, -4 }, { 12862, 10, -4 }, { -7095, 10, -4 }, { 283, 10, -3 }, { 3899, 10, -4 }, { 9332, 10, -4 }, { -4749, 10, -4 }, { 5942, 10, -4 }, { -8138, 10, -4 }, { -2791, 10, -4 }, { 6681, 10, -4 }, { -4511, 10, -4 }, { -6996, 10, -4 }, { 30894, 10, -4 }, { 16975, 10, -4 }, { 16592, 10, -4 }, { 14504, 10, -4 }, { 29752, 10, -4 }, { 16138, 10, -4 }, { 12521, 10, -4 }, { 13554, 10, -4 }, { -11988, 10, -4 }, { 20807, 10, -4 }, { -14908, 10, -4 }, { 20584, 10, -4 }, { -14927, 10, -4 }, { 2738, 10, -4 }, { 16134, 10, -4 }, { -8904, 10, -4 }, { 10106, 10, -4 }, { -14939, 10, -4 }, { -543, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000083880000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95538, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 69762, 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 { "10675989 125 18270969046299621800", "11049842 53 16773247192600126158", "11331351 85 17700413573158675098", "12166972 35 17987226747156415355", "13590594 115 18123192303702357496", "13878862 14 18264184968654588253", "14739800 52 17560219427750521344", "14790565 3 18047756189658694540", "14849402 71 18410018728207377642", "14950920 106 18265072253595941819", "15021287 119 18199463260394345727", "15131766 46 18269263729249863053", "15198563 99 17836943200824124598", "15664445 248 18127706946055559006", "15980000 95 18195530282359843814", "17349148 13 17774439361518808843", "17627616 140 18342461447445823272", "19302320 297 17837793140091877345", "20567600 9 18343024428049161744", "21033648 144 18409168822788095887", "21033648 29 17458347421122549621", "22122407 14 18267315227225771401", "23559900 14 18337102376327257299", "244849 19 17895210899307219498", "24771293 8 18201424884640487410", "249057 25 17917703557922748439", "283562 15 17618777398607316318", "3411729 13 18410006663596776726", "376196 1 17628638850077717516", "38570 142 18270134525083487364", "4058900 60 18263650731100729200", "42626532 9 17096947766566438280", "4516262 110 18338796835446308893", "57724786 102 18341620286980232721", "5895379 119 17202217204706331842", "5912855 24 18198900495499649503", "6086070 43 17975113367544685407", "6697151 62 18044921386077437794", "6703917 75 17901681684973351628", "79837 15 17758399956649728146", "9981440 41 18120931973857016338" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61722, 10, -2 }, { 153, 10, -1 }, { 556, 10, -2 }, { 172, 10, -2 }, { 1387, 10, -2 }, { 122, 10, -2 }, { -6, 10, -2 }, { 952, 10, -2 }, { 7, 10, -2 }, { -1405, 10, -2 }, { -118, 10, -2 }, { 239, 10, -2 }, { -6, 10, -2 }, { -88, 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 { 1323142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3421, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 12, 75, 26, 174, 115, 16, 155, 89, 41, 86, 185, 165, 28, 131, 175, 44, 109, 2, 179, 161, 79, 152, 167, 91, 156, 60, 74, 18, 56, 137, 129, 54, 51, 147, 13, 32, 47, 182, 164, 139, 106, 150, 99, 46, 9, 27, 160, 82, 3, 50, 100, 178, 148, 72, 31, 134, 69, 111, 128, 180, 125, 1, 140, 146, 73, 186, 39, 170, 76, 20, 83, 65, 14, 6, 113, 30, 121, 81, 93, 55, 66, 119, 110, 35, 103, 123, 8, 107, 158, 108, 177, 62, 10, 58, 22, 59, 154, 138, 7, 34, 88, 135, 19, 144, 63, 36, 114, 142, 71, 21, 122, 172, 166, 29, 171, 68, 120, 70, 48, 42, 181, 94, 84, 5, 163, 17, 143, 11, 149, 153, 151, 169, 52, 67, 105, 57, 4, 78, 117, 104, 162, 133, 168, 98, 25, 33, 96, 23, 159, 126, 130, 45, 183, 80, 15, 95, 38, 90, 176, 141, 112, 173, 92, 61, 184, 53, 40, 116, 124, 24, 43, 127, 102, 77, 101, 64, 136, 145, 85, 118, 37, 132, 97, 87, 157, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.45", "10 0.44", "11 0.23", "12 0.36", "13 0.28", "14 0.58", "17 0.66", "18 0.57", "19 0.27", "2 -0.57", "20 -0.14", "21 0.66", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.57", "42 0.37", "44 0.5", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.23", "7 -0.57", "8 -0.59", "9 -0.65" } }, { 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 { 88, 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 { "13", "1 19 anion", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 9 donor", "3 11 15 16 hydrophobe", "3 3 4 17 anion", "4 8 10 13 14 rings", "6 20 22 23 24 25 26 rings", "6 27 28 29 30 31 32 rings", "7 1 8 10 11 12 13 14 rings" } } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }