PC-Compounds ::= { { id { id cid 60431433 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 11, 25, 9, 18, 6, 9, 12, 10, 18, 35, 7, 8, 26, 11, 13, 27, 28, 29, 10, 15, 17, 30, 31, 32, 19, 33, 15, 16, 21, 34, 18, 22, 20, 36, 20, 37, 38, 23, 39, 24, 40, 24, 41, 42, 43, 44, 45 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 26, 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 }, conformers { { x { { 3096, 10, -3 }, { 3464, 10, -4 }, { -42801, 10, -4 }, { 10168, 10, -4 }, { -21741, 10, -4 }, { 24085, 10, -4 }, { 33427, 10, -4 }, { 27509, 10, -4 }, { 783, 10, -4 }, { -12965, 10, -4 }, { 364, 10, -2 }, { 6644, 10, -4 }, { 39081, 10, -4 }, { -30313, 10, -4 }, { -1652, 10, -3 }, { -39485, 10, -4 }, { 45027, 10, -4 }, { -35017, 10, -4 }, { 47708, 10, -4 }, { 50682, 10, -4 }, { -34518, 10, -4 }, { -52681, 10, -4 }, { -47699, 10, -4 }, { -56746, 10, -4 }, { 34547, 10, -4 }, { 25439, 10, -4 }, { 21066, 10, -4 }, { 37867, 10, -4 }, { 2626, 10, -3 }, { 11192, 10, -4 }, { -4102, 10, -4 }, { 9969, 10, -4 }, { 36951, 10, -4 }, { -956, 10, -3 }, { -18272, 10, -4 }, { 47793, 10, -4 }, { 52078, 10, -4 }, { 57392, 10, -4 }, { -27628, 10, -4 }, { -59887, 10, -4 }, { -50919, 10, -4 }, { -66988, 10, -4 }, { 29324, 10, -4 }, { 31104, 10, -4 }, { 45269, 10, -4 } }, y { { 9411, 10, -4 }, { -9595, 10, -4 }, { -24261, 10, -4 }, { -11303, 10, -4 }, { -16454, 10, -4 }, { -14526, 10, -4 }, { -3968, 10, -4 }, { -28541, 10, -4 }, { -905, 10, -3 }, { -6033, 10, -4 }, { 7478, 10, -4 }, { -10576, 10, -4 }, { -578, 10, -3 }, { 9636, 10, -4 }, { 672, 10, -3 }, { -873, 10, -4 }, { 17114, 10, -4 }, { -14882, 10, -4 }, { 3855, 10, -4 }, { 15302, 10, -4 }, { 22803, 10, -4 }, { 1764, 10, -4 }, { 25425, 10, -4 }, { 1494, 10, -3 }, { 21393, 10, -4 }, { -14891, 10, -4 }, { -35904, 10, -4 }, { -31129, 10, -4 }, { -30184, 10, -4 }, { -1653, 10, -4 }, { -9835, 10, -4 }, { -19469, 10, -4 }, { -14391, 10, -4 }, { 14943, 10, -4 }, { -25862, 10, -4 }, { 26246, 10, -4 }, { 2473, 10, -4 }, { 22803, 10, -4 }, { 31123, 10, -4 }, { -6251, 10, -4 }, { 35667, 10, -4 }, { 17045, 10, -4 }, { 21276, 10, -4 }, { 30301, 10, -4 }, { 21727, 10, -4 } }, z { { 16822, 10, -4 }, { 21956, 10, -4 }, { -83, 10, -3 }, { -278, 10, -4 }, { 4308, 10, -4 }, { 2592, 10, -4 }, { -2916, 10, -4 }, { -2421, 10, -4 }, { 9872, 10, -4 }, { 5904, 10, -4 }, { 448, 10, -3 }, { -14438, 10, -4 }, { -15536, 10, -4 }, { -3, 10, -4 }, { 3969, 10, -4 }, { -17, 10, -2 }, { -746, 10, -4 }, { 577, 10, -4 }, { -20764, 10, -4 }, { -13368, 10, -4 }, { -2144, 10, -4 }, { -549, 10, -3 }, { -5928, 10, -4 }, { -7594, 10, -4 }, { 23676, 10, -4 }, { 13474, 10, -4 }, { 2543, 10, -4 }, { 89, 10, -4 }, { -13148, 10, -4 }, { -18832, 10, -4 }, { -16162, 10, -4 }, { -19809, 10, -4 }, { -21768, 10, -4 }, { 5234, 10, -4 }, { 5956, 10, -4 }, { 4407, 10, -4 }, { -30611, 10, -4 }, { -17454, 10, -4 }, { -902, 10, -4 }, { -6842, 10, -4 }, { -758, 10, -3 }, { -10539, 10, -4 }, { 333, 10, -2 }, { 18311, 10, -4 }, { 25891, 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 "039A1C4900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901414, 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 { 35548, 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 { "10498660 4 18410862070521115544", "10670039 82 18187089416802170796", "10928967 22 13542467535737839357", "11405975 8 18261672558625626243", "11595378 159 16588299449814579693", "11796584 16 9727366717987017887", "12403259 415 18201161052086129377", "12422481 6 15141786312041422127", "12596602 18 16226055512858380313", "12633257 1 16371008563644502436", "13583140 156 18273494567713666887", "13944108 23 16969417415023101661", "14211702 104 10878834694820937637", "14528608 73 18413388730787342021", "14739800 52 18262220192968198496", "14790565 3 17979077081542102449", "14848178 96 18261395507491331116", "15210252 30 18187654617572091340", "15238133 3 18040994073189175712", "15342816 4 12247677180102534536", "15463212 79 17967811639953712251", "15849732 13 17916014673930340414", "15961568 22 18040720264075214868", "17959699 21 18262237720729427445", "19377110 9 16370732556329821763", "20645477 70 17132111359840544128", "20775530 9 14258858662522547316", "21033648 29 18342737468071991272", "221357 26 17775571918303161392", "22393880 68 18273497887950019174", "23227448 37 18408322203050690773", "23557571 272 18338526330195672287", "23559900 14 18198897011674257466", "268830 7 16732701666222449358", "2838139 119 18409164428825847732", "341906 21 18187078481493349920", "3472631 163 18260548879738790453", "34797466 226 18131637806902252909", "46194498 28 17915469508961341372", "474 4 17458354030259605703", "497634 4 17489040361168747931", "5104073 3 17894917287100881931", "633830 44 17530969050918159939", "67856867 119 18334289838858516330", "7808743 9 18187651370423106852", "960060 61 15554443011391465144", "9981440 41 18113623434189163250" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48692, 10, -2 }, { 1305, 10, -2 }, { 269, 10, -2 }, { 165, 10, -2 }, { 562, 10, -2 }, { 13, 10, -2 }, { 42, 10, -2 }, { -637, 10, -2 }, { -466, 10, -2 }, { 56, 10, -2 }, { 2, 10, -1 }, { -246, 10, -2 }, { -52, 10, -2 }, { 123, 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 { 1056719, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2654, 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, 79, 46, 84, 144, 111, 179, 157, 24, 103, 137, 39, 152, 168, 167, 121, 43, 160, 180, 172, 82, 112, 134, 161, 56, 153, 102, 124, 21, 131, 106, 173, 109, 169, 8, 6, 165, 23, 147, 166, 32, 57, 96, 146, 155, 7, 176, 36, 28, 62, 175, 136, 101, 66, 74, 128, 51, 143, 108, 89, 127, 91, 105, 154, 120, 116, 130, 83, 69, 104, 15, 119, 100, 52, 98, 59, 141, 60, 63, 22, 177, 17, 87, 27, 151, 33, 114, 64, 110, 67, 163, 174, 85, 99, 9, 159, 88, 35, 162, 71, 68, 41, 140, 20, 171, 76, 178, 26, 148, 142, 86, 135, 16, 95, 125, 92, 48, 65, 3, 107, 13, 44, 122, 25, 12, 29, 72, 138, 10, 117, 115, 170, 55, 31, 73, 149, 50, 34, 2, 11, 118, 90, 40, 78, 132, 54, 123, 139, 53, 113, 14, 37, 133, 97, 145, 45, 81, 94, 126, 158, 156, 30, 129, 19, 38, 75, 70, 42, 164, 18, 47, 77, 150, 80, 58, 61, 93, 4, 5, 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 { "34", "1 -0.36", "10 0.12", "11 0.08", "12 0.3", "13 -0.15", "14 0.03", "15 -0.18", "16 0.09", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.57", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "5 -0.54", "6 0.44", "7 -0.14", "9 0.62" } }, { 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 { 5, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 14 16 21 22 23 24 rings", "6 5 10 14 15 16 18 rings", "6 7 11 13 17 19 20 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }