PC-Compounds ::= { { id { id cid 68946914 }, 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 }, element { o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 13, 11, 32, 13, 33, 14, 36, 15, 37, 17, 40, 18, 9, 18, 27, 10, 11, 21, 14, 22, 12, 23, 13, 24, 25, 16, 15, 26, 17, 28, 29, 30, 31, 34, 35, 19, 20, 38, 39, 41, 42, 43 }, order { single, single, single, 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 } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 11, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 14, bottom 9, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 12, bottom 9, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 3, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 10, bottom 15, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 14, bottom 17, below 28, parity clockwise, 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 }, conformers { { x { { -15918, 10, -4 }, { 21136, 10, -4 }, { -19644, 10, -4 }, { -4456, 10, -4 }, { -23804, 10, -4 }, { -36165, 10, -4 }, { 30145, 10, -4 }, { 18636, 10, -4 }, { 8257, 10, -4 }, { -5647, 10, -4 }, { 9063, 10, -4 }, { -2799, 10, -4 }, { -16169, 10, -4 }, { -7271, 10, -4 }, { -21254, 10, -4 }, { -27397, 10, -4 }, { -22921, 10, -4 }, { 28769, 10, -4 }, { 38221, 10, -4 }, { 49217, 10, -4 }, { 10117, 10, -4 }, { -7257, 10, -4 }, { 9327, 10, -4 }, { -2627, 10, -4 }, { -1425, 10, -4 }, { 72, 10, -4 }, { 18405, 10, -4 }, { -28935, 10, -4 }, { -36993, 10, -4 }, { -25591, 10, -4 }, { -28557, 10, -4 }, { 21401, 10, -4 }, { -2927, 10, -3 }, { -15991, 10, -4 }, { -21328, 10, -4 }, { 5176, 10, -4 }, { -32763, 10, -4 }, { 42667, 10, -4 }, { 32399, 10, -4 }, { -36934, 10, -4 }, { 5579, 10, -3 }, { 55305, 10, -4 }, { 45025, 10, -4 } }, y { { -9606, 10, -4 }, { -27888, 10, -4 }, { -24983, 10, -4 }, { 12579, 10, -4 }, { 17084, 10, -4 }, { 36934, 10, -4 }, { 7221, 10, -4 }, { -276, 10, -4 }, { -7575, 10, -4 }, { -1907, 10, -4 }, { -22461, 10, -4 }, { -30098, 10, -4 }, { -23359, 10, -4 }, { 12447, 10, -4 }, { 18129, 10, -4 }, { -29951, 10, -4 }, { 32824, 10, -4 }, { 6549, 10, -4 }, { 13248, 10, -4 }, { 21089, 10, -4 }, { -6893, 10, -4 }, { -2169, 10, -4 }, { -23768, 10, -4 }, { -40425, 10, -4 }, { -3065, 10, -3 }, { 18884, 10, -4 }, { -212, 10, -4 }, { 12276, 10, -4 }, { -25012, 10, -4 }, { -29181, 10, -4 }, { -40507, 10, -4 }, { -37314, 10, -4 }, { -24031, 10, -4 }, { 39132, 10, -4 }, { 34361, 10, -4 }, { 13306, 10, -4 }, { 20515, 10, -4 }, { 5512, 10, -4 }, { 19975, 10, -4 }, { 46301, 10, -4 }, { 2578, 10, -3 }, { 14559, 10, -4 }, { 28966, 10, -4 } }, z { { 3735, 10, -4 }, { 2471, 10, -4 }, { -13958, 10, -4 }, { 16315, 10, -4 }, { -14428, 10, -4 }, { 134, 10, -4 }, { 12489, 10, -4 }, { -6256, 10, -4 }, { 685, 10, -4 }, { -2603, 10, -4 }, { -2853, 10, -4 }, { 3043, 10, -4 }, { -204, 10, -4 }, { 2347, 10, -4 }, { -374, 10, -4 }, { 7794, 10, -4 }, { 3427, 10, -4 }, { 305, 10, -4 }, { -9499, 10, -4 }, { -2571, 10, -4 }, { 11476, 10, -4 }, { -13461, 10, -4 }, { -13743, 10, -4 }, { -657, 10, -4 }, { 13928, 10, -4 }, { -2661, 10, -4 }, { -16415, 10, -4 }, { 4821, 10, -4 }, { 5846, 10, -4 }, { 18573, 10, -4 }, { 5111, 10, -4 }, { 92, 10, -4 }, { -14885, 10, -4 }, { -2235, 10, -4 }, { 14141, 10, -4 }, { 17403, 10, -4 }, { -16027, 10, -4 }, { -15862, 10, -4 }, { -159, 10, -2 }, { 2629, 10, -4 }, { -9956, 10, -4 }, { 377, 10, -3 }, { 3776, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C0BE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 41441, 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 { 76181, 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 { "104564 63 18338517567950672387", "1100329 8 18121218671688401842", "11582403 64 16517905374199411317", "11833330 49 18048032166771018664", "12173636 292 18410575123724493052", "12553582 1 17978223082612246954", "12788726 201 18190456267413651074", "13140716 1 18121502620423369561", "13149001 5 17910419206978216870", "13583140 156 17096645392441980065", "14142880 1 18260827141700369924", "14614273 12 18410018770508203926", "14790565 3 18049738596095844993", "14955137 171 17615430463304792499", "16752209 62 18266445689394758994", "16945 1 18192144021888968742", "17134986 127 18193565475801704716", "17876694 64 17751928162009016892", "18785283 64 17831876654625825745", "19765921 60 18057313986182002953", "20510252 161 18268717288928427696", "20600515 1 17550410847764882782", "20671657 1 18192435165068684276", "21029758 27 17831307468152939642", "21041028 32 17905340872349711403", "21524375 3 18197210347925486109", "2255824 54 17763744291265671269", "22907989 373 18264765639500693420", "23402539 116 17983580994274298158", "23419403 2 16318283587589080570", "23557571 272 18055653934626072148", "23558518 356 18334287652593744218", "23559900 14 18201727203056055358", "266924 87 18411979208504822598", "2748010 2 18193570981780881943", "283562 15 18265052616509734282", "3060560 45 17690558585365179807", "350125 39 18337686217175400042", "474 4 18050283665757736073", "589210 1 18337951190798218562", "68521 5 18266464402018511628", "7364860 26 17548412605566761009", "81228 2 18267317597340485867", "84936 182 17983852277125070240", "9999458 23 17832430791485385517" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36552, 10, -2 }, { 624, 10, -2 }, { 478, 10, -2 }, { 104, 10, -2 }, { 885, 10, -2 }, { 227, 10, -2 }, { -1, 10, -2 }, { 258, 10, -2 }, { -54, 10, -2 }, { -552, 10, -2 }, { 14, 10, -2 }, { -11, 10, -2 }, { 11, 10, -2 }, { 3, 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 { 726903, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2144, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 78, 17, 16, 13, 31, 65, 23, 82, 69, 42, 21, 41, 73, 68, 34, 10, 85, 50, 28, 29, 56, 63, 15, 84, 54, 80, 49, 53, 37, 70, 30, 7, 11, 77, 35, 18, 44, 12, 67, 6, 79, 72, 3, 66, 75, 52, 59, 33, 4, 71, 19, 51, 27, 40, 46, 86, 55, 8, 26, 81, 38, 36, 83, 22, 47, 32, 25, 39, 60, 48, 43, 57, 24, 20, 61, 45, 58, 74, 2, 64, 76, 5, 62, 14 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "13 0.56", "14 0.28", "15 0.28", "17 0.28", "18 0.57", "19 0.06", "2 -0.68", "27 0.37", "3 -0.68", "32 0.4", "33 0.4", "36 0.4", "37 0.4", "4 -0.68", "40 0.4", "5 -0.68", "6 -0.68", "7 -0.57", "8 -0.73", "9 0.3" } }, { 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 { 72, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 1 9 10 11 12 13 rings" } } }, count { heavy-atom 20, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }