PC-Compounds ::= { { id { id cid 512877 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, o, o, o, n, n, 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, 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, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32 }, aid2 { 13, 19, 14, 24, 19, 23, 15, 50, 21, 56, 22, 57, 24, 29, 16, 45, 46, 17, 47, 48, 20, 28, 54, 26, 64, 65, 31, 70, 71, 15, 16, 33, 15, 17, 34, 35, 18, 36, 18, 37, 38, 39, 21, 40, 21, 22, 41, 42, 23, 25, 43, 44, 26, 49, 51, 52, 53, 27, 55, 30, 58, 59, 60, 61, 62, 30, 31, 63, 32, 66, 67, 68, 69 }, 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, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 16, bottom 15, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 15, bottom 17, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 13, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 13, bottom 18, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 18, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 3, bottom 21, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 10, top 22, bottom 21, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 5, top 19, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 6, top 23, bottom 20, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 7, bottom 26, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 11, top 24, bottom 27, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 12, top 32, bottom 29, below 66, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -12347, 10, -4 }, { 15808, 10, -4 }, { -22258, 10, -4 }, { 728, 10, -3 }, { -23205, 10, -4 }, { -54829, 10, -4 }, { 36304, 10, -4 }, { -8185, 10, -4 }, { 21898, 10, -4 }, { -55251, 10, -4 }, { 16177, 10, -4 }, { 62089, 10, -4 }, { -86, 10, -2 }, { 16707, 10, -4 }, { 479, 10, -3 }, { -818, 10, -3 }, { 17391, 10, -4 }, { 3837, 10, -4 }, { -24631, 10, -4 }, { -44687, 10, -4 }, { -31875, 10, -4 }, { -42204, 10, -4 }, { -34391, 10, -4 }, { 22272, 10, -4 }, { -34715, 10, -4 }, { 15368, 10, -4 }, { 22164, 10, -4 }, { -58118, 10, -4 }, { 43091, 10, -4 }, { 37024, 10, -4 }, { 57954, 10, -4 }, { 63324, 10, -4 }, { -15941, 10, -4 }, { 26126, 10, -4 }, { 3836, 10, -4 }, { -17263, 10, -4 }, { 24751, 10, -4 }, { 2024, 10, -4 }, { 433, 10, -3 }, { -31128, 10, -4 }, { -48235, 10, -4 }, { -33523, 10, -4 }, { -40359, 10, -4 }, { -31794, 10, -4 }, { -8355, 10, -4 }, { -16689, 10, -4 }, { 21931, 10, -4 }, { 15284, 10, -4 }, { 21423, 10, -4 }, { 15476, 10, -4 }, { -2438, 10, -3 }, { -39903, 10, -4 }, { -34499, 10, -4 }, { -52641, 10, -4 }, { 4736, 10, -4 }, { -27948, 10, -4 }, { -59783, 10, -4 }, { 19812, 10, -4 }, { 18294, 10, -4 }, { -67912, 10, -4 }, { -58768, 10, -4 }, { -50999, 10, -4 }, { 42897, 10, -4 }, { 12079, 10, -4 }, { 25924, 10, -4 }, { 6271, 10, -3 }, { 59617, 10, -4 }, { 74277, 10, -4 }, { 60397, 10, -4 }, { 72208, 10, -4 }, { 59966, 10, -4 } }, y { { -8719, 10, -4 }, { -5202, 10, -4 }, { 6622, 10, -4 }, { -26384, 10, -4 }, { 12432, 10, -4 }, { 2373, 10, -3 }, { 5956, 10, -4 }, { -44742, 10, -4 }, { -41019, 10, -4 }, { 752, 10, -4 }, { 21761, 10, -4 }, { 5023, 10, -4 }, { -20045, 10, -4 }, { -1688, 10, -3 }, { -16939, 10, -4 }, { -32511, 10, -4 }, { -29312, 10, -4 }, { -32001, 10, -4 }, { -3105, 10, -4 }, { 10613, 10, -4 }, { 3191, 10, -4 }, { 19628, 10, -4 }, { 1197, 10, -3 }, { 5919, 10, -4 }, { 3252, 10, -3 }, { 19162, 10, -4 }, { 30555, 10, -4 }, { -7111, 10, -4 }, { 17261, 10, -4 }, { 28719, 10, -4 }, { 15615, 10, -4 }, { 1254, 10, -3 }, { -21903, 10, -4 }, { -16605, 10, -4 }, { -7137, 10, -4 }, { -32653, 10, -4 }, { -27463, 10, -4 }, { -24011, 10, -4 }, { -41261, 10, -4 }, { -10996, 10, -4 }, { 17103, 10, -4 }, { -454, 10, -3 }, { 3926, 10, -4 }, { 18669, 10, -4 }, { -52876, 10, -4 }, { -45173, 10, -4 }, { -49199, 10, -4 }, { -43098, 10, -4 }, { 4933, 10, -4 }, { -23727, 10, -4 }, { 30738, 10, -4 }, { 37821, 10, -4 }, { 39419, 10, -4 }, { -5392, 10, -4 }, { 18662, 10, -4 }, { 15893, 10, -4 }, { 15706, 10, -4 }, { 40282, 10, -4 }, { 30838, 10, -4 }, { -11845, 10, -4 }, { -102, 10, -3 }, { -1528, 10, -3 }, { 37205, 10, -4 }, { 30857, 10, -4 }, { 22294, 10, -4 }, { 24917, 10, -4 }, { 2958, 10, -4 }, { 12078, 10, -4 }, { 20341, 10, -4 }, { 3862, 10, -4 }, { 7795, 10, -4 } }, z { { -2826, 10, -4 }, { -5949, 10, -4 }, { 11911, 10, -4 }, { 22326, 10, -4 }, { -16857, 10, -4 }, { 11791, 10, -4 }, { -2797, 10, -4 }, { 405, 10, -3 }, { 698, 10, -4 }, { -3218, 10, -4 }, { -1787, 10, -3 }, { 10751, 10, -4 }, { 5049, 10, -4 }, { 2243, 10, -4 }, { 11963, 10, -4 }, { -3993, 10, -4 }, { -6832, 10, -4 }, { -13619, 10, -4 }, { 173, 10, -3 }, { -5994, 10, -4 }, { -10253, 10, -4 }, { 6426, 10, -4 }, { 17197, 10, -4 }, { 197, 10, -4 }, { 2671, 10, -4 }, { -3442, 10, -4 }, { 425, 10, -3 }, { -15087, 10, -4 }, { 1377, 10, -4 }, { 4933, 10, -4 }, { 1566, 10, -4 }, { -12392, 10, -4 }, { 13019, 10, -4 }, { 7924, 10, -4 }, { 16774, 10, -4 }, { -10156, 10, -4 }, { -14755, 10, -4 }, { -2094, 10, -3 }, { -19506, 10, -4 }, { 5744, 10, -4 }, { -14116, 10, -4 }, { -17796, 10, -4 }, { 21674, 10, -4 }, { 25479, 10, -4 }, { -2086, 10, -4 }, { 965, 10, -3 }, { -5383, 10, -4 }, { 8169, 10, -4 }, { 11122, 10, -4 }, { 26832, 10, -4 }, { -401, 10, -4 }, { -5396, 10, -4 }, { 11194, 10, -4 }, { 4469, 10, -4 }, { -834, 10, -4 }, { -24609, 10, -4 }, { 14163, 10, -4 }, { -233, 10, -4 }, { 14512, 10, -4 }, { -13789, 10, -4 }, { -24166, 10, -4 }, { -1659, 10, -3 }, { 8323, 10, -4 }, { -19957, 10, -4 }, { -20796, 10, -4 }, { 4927, 10, -4 }, { -16222, 10, -4 }, { -12354, 10, -4 }, { -19513, 10, -4 }, { 10345, 10, -4 }, { 20331, 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 "0007D36D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728536, 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 { 116832, 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 { "11370993 70 18412544348775474529", "11513181 2 18129664075897620078", "12107183 9 18336252514933152416", "12422481 6 18116135676898983768", "12643181 29 18412271653945787062", "12788726 201 17397838250344064454", "13726171 33 16702032933182450017", "138480 1 17907300944482363930", "14466204 15 18411976962595778792", "14713325 29 18265902551814757706", "14790565 3 18410577262876701524", "15420108 30 18342165649185391150", "15439362 3 18269843025689875006", "15664445 248 17768257803583096598", "15775530 1 18118151197134385010", "19930381 70 18411135810499193841", "21033648 144 18187643575199837727", "23558518 356 17900820771331388910", "23559900 14 18058458754787421056", "3411729 13 18263086521978078672", "350125 39 18193563482725902122", "38695281 34 18342176644011070384", "404807 14 15548020562758763486", "474 4 18340204077523219651", "484989 97 18050563242960308215", "5265222 85 18264505021529276324", "5385378 56 18338805511459192112", "59755656 215 18410572911425471349", "59755656 520 18338229465997400759", "6371009 1 18340193189312015481", "79837 15 18337111292731851514", "9981440 41 18411702114373512211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59255, 10, -2 }, { 1231, 10, -2 }, { 504, 10, -2 }, { 145, 10, -2 }, { 306, 10, -2 }, { 435, 10, -2 }, { -7, 10, -2 }, { -1095, 10, -2 }, { 126, 10, -2 }, { 75, 10, -2 }, { -49, 10, -2 }, { -57, 10, -2 }, { 11, 10, -2 }, { -99, 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 { 1216289, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3368, 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 { 3, 57, 77, 46, 64, 31, 20, 39, 40, 18, 27, 5, 93, 43, 73, 78, 97, 47, 35, 32, 26, 101, 17, 55, 42, 60, 44, 96, 94, 108, 58, 25, 84, 62, 19, 12, 71, 99, 52, 11, 72, 82, 34, 24, 13, 6, 15, 103, 79, 95, 109, 7, 49, 14, 29, 51, 92, 33, 80, 23, 81, 91, 106, 67, 66, 22, 68, 28, 54, 10, 8, 63, 89, 48, 107, 98, 37, 59, 85, 45, 70, 88, 100, 87, 61, 1, 53, 69, 104, 9, 65, 38, 56, 50, 16, 36, 41, 2, 30, 4, 74, 86, 75, 102, 76, 105, 83, 21, 90 } } } } }, 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 -0.56", "10 -0.9", "11 -0.99", "12 -0.99", "13 0.28", "14 0.28", "15 0.28", "16 0.27", "17 0.27", "19 0.56", "2 -0.56", "20 0.27", "21 0.28", "22 0.28", "23 0.28", "24 0.56", "26 0.27", "27 0.14", "28 0.27", "29 -0.06", "3 -0.56", "30 -0.29", "31 0.41", "4 -0.68", "45 0.36", "46 0.36", "47 0.36", "48 0.36", "5 -0.68", "50 0.4", "54 0.36", "56 0.4", "57 0.4", "6 -0.68", "63 0.15", "64 0.36", "65 0.36", "7 -0.36", "70 0.36", "71 0.36", "8 -0.99", "9 -0.99" } }, { 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 { 92, 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 { "23", "1 1 acceptor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 cation", "1 9 donor", "6 13 14 15 16 17 18 rings", "6 3 19 20 21 22 23 rings", "6 7 24 26 27 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 12, atom-chiral-def 12, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }