PC-Compounds ::= { { id { id cid 44825308 }, 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 { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 1 }, { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 2, 3, 6, 13, 23, 27, 48, 9, 10, 11, 12, 14, 18, 23, 43, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 16, 17, 20, 21, 16, 18, 19, 36, 22, 37, 22, 23, 38, 39, 24, 40, 25, 41, 42, 26, 44, 26, 45, 27, 46, 47 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 { { -19878, 10, -4 }, { -21932, 10, -4 }, { -23355, 10, -4 }, { -55709, 10, -4 }, { 77285, 10, -4 }, { -3654, 10, -4 }, { 20685, 10, -4 }, { -48006, 10, -4 }, { -401, 10, -4 }, { 1793, 10, -4 }, { 14749, 10, -4 }, { 16973, 10, -4 }, { -28285, 10, -4 }, { 33162, 10, -4 }, { -38829, 10, -4 }, { -32276, 10, -4 }, { -30882, 10, -4 }, { -41339, 10, -4 }, { -44194, 10, -4 }, { 34717, 10, -4 }, { 44043, 10, -4 }, { -37512, 10, -4 }, { -50156, 10, -4 }, { 47154, 10, -4 }, { 56479, 10, -4 }, { 58035, 10, -4 }, { 71331, 10, -4 }, { -4609, 10, -4 }, { -4429, 10, -4 }, { -2511, 10, -4 }, { -587, 10, -4 }, { 1691, 10, -3 }, { 19079, 10, -4 }, { 20619, 10, -4 }, { 2144, 10, -3 }, { -30359, 10, -4 }, { -27746, 10, -4 }, { -3621, 10, -3 }, { -52094, 10, -4 }, { 26328, 10, -4 }, { 43232, 10, -4 }, { -39519, 10, -4 }, { -50878, 10, -4 }, { 48246, 10, -4 }, { 64883, 10, -4 }, { 78083, 10, -4 }, { 70229, 10, -4 }, { 85849, 10, -4 } }, y { { 26758, 10, -4 }, { 36816, 10, -4 }, { 29316, 10, -4 }, { -39823, 10, -4 }, { -19154, 10, -4 }, { 21304, 10, -4 }, { 7198, 10, -4 }, { -22653, 10, -4 }, { 9734, 10, -4 }, { 19259, 10, -4 }, { 82, 10, -2 }, { 17808, 10, -4 }, { 12097, 10, -4 }, { 966, 10, -4 }, { -8615, 10, -4 }, { 2734, 10, -4 }, { 9988, 10, -4 }, { -10587, 10, -4 }, { -20184, 10, -4 }, { -1231, 10, -3 }, { 803, 10, -3 }, { -1514, 10, -4 }, { -29106, 10, -4 }, { -18521, 10, -4 }, { 1817, 10, -4 }, { -11459, 10, -4 }, { -18101, 10, -4 }, { 498, 10, -4 }, { 11332, 10, -4 }, { 10228, 10, -4 }, { 2781, 10, -3 }, { -631, 10, -4 }, { 16864, 10, -4 }, { 15534, 10, -4 }, { 27309, 10, -4 }, { 4171, 10, -4 }, { 17255, 10, -4 }, { -25571, 10, -4 }, { -17054, 10, -4 }, { -18025, 10, -4 }, { 18422, 10, -4 }, { -3172, 10, -4 }, { -26194, 10, -4 }, { -28877, 10, -4 }, { 7454, 10, -4 }, { -12441, 10, -4 }, { -28138, 10, -4 }, { -23607, 10, -4 } }, z { { 4604, 10, -4 }, { -5592, 10, -4 }, { 18415, 10, -4 }, { 3471, 10, -4 }, { 8513, 10, -4 }, { 3879, 10, -4 }, { 277, 10, -4 }, { -10623, 10, -4 }, { 12695, 10, -4 }, { -9839, 10, -4 }, { 13686, 10, -4 }, { -9156, 10, -4 }, { -491, 10, -4 }, { -865, 10, -4 }, { 4741, 10, -4 }, { 9104, 10, -4 }, { -14163, 10, -4 }, { -8814, 10, -4 }, { 12553, 10, -4 }, { 3124, 10, -4 }, { -5992, 10, -4 }, { -18484, 10, -4 }, { 1606, 10, -4 }, { 1985, 10, -4 }, { -713, 10, -3 }, { -3143, 10, -4 }, { -436, 10, -3 }, { 8583, 10, -4 }, { 22746, 10, -4 }, { -14297, 10, -4 }, { -16242, 10, -4 }, { 19805, 10, -4 }, { 1885, 10, -3 }, { -1925, 10, -3 }, { -5961, 10, -4 }, { 19681, 10, -4 }, { -21613, 10, -4 }, { 17718, 10, -4 }, { 19427, 10, -4 }, { 7011, 10, -4 }, { -9049, 10, -4 }, { -29005, 10, -4 }, { -1967, 10, -3 }, { 5097, 10, -4 }, { -11095, 10, -4 }, { -1087, 10, -3 }, { -8613, 10, -4 }, { 7335, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFADC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 743622, 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 { 50837, 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 { "10391435 84 18339067225686999482", "105312 117 13190346742451475160", "10622 236 18187914041812008738", "10928967 22 17917708036803966766", "11135609 201 7925644327791480479", "11370993 144 10951778464606327552", "117089 54 18265061417030541131", "11756154 5 18338229478993962026", "11796584 16 18269275660568043700", "11809386 21 18338513045539806138", "12166972 35 17894915178103355286", "12592606 108 18339926039301561115", "12633257 1 15769497646399393413", "12760667 363 18342454855408761167", "13103583 49 17560253521501687667", "13631057 29 18411698772999562810", "13690498 29 17894907443304929607", "13782708 43 18343301423823304106", "13911987 19 17177172855462817101", "14211702 104 18271530784950836158", "14251740 79 18186804673064957075", "14251764 30 18266180720056825963", "14347332 77 18407760339206848539", "14429380 30 18336269028196850802", "14844126 61 18060415786098883537", "14866123 147 18412832374600217529", "14931854 50 17677039235578299939", "14950920 106 16128369428179653907", "14951699 99 11095888194079391954", "15183329 4 17240480291532789354", "15250474 111 18116143368979994522", "15513586 35 13109806514810577875", "17492 89 18337672022018524924", "17627616 140 17822563898318145450", "17780758 139 17703512116720043721", "18927931 339 18130790023001675452", "19319366 153 17547862209850836581", "19958102 18 17530685433264588658", "20028762 73 18409730630713551218", "20775438 99 17257355870673920195", "20775530 9 18336817710664495187", "21033650 10 16153980245072234428", "21054139 6 18187365398995692506", "21307412 95 18335971074343307527", "22393880 68 17604136090927433621", "23379529 103 18044942504821645427", "23402539 116 17896045339240409556", "23559900 14 18339912792361852096", "23569914 2 12542677417115030686", "2838139 119 7997683173811857346", "329604 57 18409451414240083886", "3504750 166 17755008706681466464", "397830 11 18131057235462796928", "4015057 19 17604165778548946668", "439807 62 18334296495962996319", "46194498 28 17315351681369294029", "463206 1 18195246848208789403", "4756326 101 14548192987594407451", "484985 159 18411421696586217475", "5104073 3 17989208144588014352", "531348 171 17314502626580486900", "5486654 36 18130792252496137377", "6086070 43 14273741789492102380", "6201460 15 17052444264955859191", "6328613 192 10303799996324126538", "6431902 208 18412543202198691110", "6669772 16 17619354642138260580", "7226269 152 10809347724307824446", "7495541 125 17917707998998430824", "7970288 3 18267305511635493263", "9980921 52 17409925169671126023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 1651, 10, -2 }, { 382, 10, -2 }, { 138, 10, -2 }, { 2355, 10, -2 }, { 45, 10, -2 }, { 1, 10, -2 }, { 1773, 10, -2 }, { 121, 10, -2 }, { -534, 10, -2 }, { -49, 10, -2 }, { -119, 10, -2 }, { -36, 10, -2 }, { -41, 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 { 1117193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 289, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 24, 5, 23, 30, 14, 53, 13, 8, 22, 41, 45, 16, 29, 19, 55, 28, 36, 48, 40, 47, 38, 44, 31, 25, 35, 6, 56, 2, 9, 51, 11, 15, 32, 54, 49, 39, 26, 27, 4, 57, 33, 52, 37, 20, 10, 21, 34, 50, 18, 7, 42, 12, 46, 3, 43 } } } } }, 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 1.45", "10 0.36", "11 0.37", "12 0.37", "13 -0.01", "14 0.1", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.12", "19 0.2", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.57", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.42", "3 -0.65", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "48 0.4", "5 -0.68", "6 -0.85", "7 -0.84", "8 -0.55", "9 0.36" } }, { 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 { 56, 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 7 cation", "1 8 donor", "5 8 15 18 19 23 rings", "6 13 15 16 17 18 22 rings", "6 14 20 21 24 25 26 rings", "6 6 7 9 10 11 12 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 3 } } }