PC-Compounds ::= { { id { id cid 50884804 }, 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 { br, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 13, 13, 14, 14, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 12, 14, 16, 8, 18, 9, 21, 15, 16, 26, 10, 11, 13, 9, 10, 12, 27, 12, 28, 17, 29, 15, 19, 20, 17, 26, 24, 30, 31, 22, 32, 23, 33, 25, 34, 35, 23, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 29, right 17, rtop 16, rbottom 26, parity same, type planar } }, 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 { { 40114, 10, -4 }, { -31666, 10, -4 }, { 21898, 10, -4 }, { 40932, 10, -4 }, { -18043, 10, -4 }, { -38767, 10, -4 }, { 597, 10, -3 }, { 19905, 10, -4 }, { 29493, 10, -4 }, { 8143, 10, -4 }, { 15559, 10, -4 }, { 2732, 10, -3 }, { -642, 10, -3 }, { -30537, 10, -4 }, { -22824, 10, -4 }, { -22062, 10, -4 }, { -19118, 10, -4 }, { 12358, 10, -4 }, { -36075, 10, -4 }, { -20593, 10, -4 }, { 40733, 10, -4 }, { -33715, 10, -4 }, { -26077, 10, -4 }, { 1919, 10, -3 }, { 54175, 10, -4 }, { -29894, 10, -4 }, { 845, 10, -4 }, { 13828, 10, -4 }, { -5019, 10, -4 }, { 8077, 10, -4 }, { 4277, 10, -4 }, { -42047, 10, -4 }, { -14636, 10, -4 }, { 32871, 10, -4 }, { 38684, 10, -4 }, { -37909, 10, -4 }, { -24344, 10, -4 }, { 23543, 10, -4 }, { 27416, 10, -4 }, { 12118, 10, -4 }, { 56389, 10, -4 }, { 62181, 10, -4 }, { 54364, 10, -4 } }, y { { -20801, 10, -4 }, { -109, 10, -3 }, { 8128, 10, -4 }, { 1935, 10, -4 }, { -2289, 10, -4 }, { -40153, 10, -4 }, { -20364, 10, -4 }, { -225, 10, -3 }, { -5471, 10, -4 }, { -9696, 10, -4 }, { -23584, 10, -4 }, { -16138, 10, -4 }, { -28216, 10, -4 }, { 13288, 10, -4 }, { 10691, 10, -4 }, { -9303, 10, -4 }, { -22928, 10, -4 }, { 18727, 10, -4 }, { 25953, 10, -4 }, { 21158, 10, -4 }, { 13317, 10, -4 }, { 36135, 10, -4 }, { 33791, 10, -4 }, { 31632, 10, -4 }, { 20246, 10, -4 }, { -32718, 10, -4 }, { -7284, 10, -4 }, { -31909, 10, -4 }, { -389, 10, -2 }, { 19866, 10, -4 }, { 1646, 10, -3 }, { 27855, 10, -4 }, { 19438, 10, -4 }, { 20252, 10, -4 }, { 10278, 10, -4 }, { 46012, 10, -4 }, { 41833, 10, -4 }, { 30751, 10, -4 }, { 33938, 10, -4 }, { 39973, 10, -4 }, { 23341, 10, -4 }, { 13437, 10, -4 }, { 29066, 10, -4 } }, z { { -21219, 10, -4 }, { 11158, 10, -4 }, { 18897, 10, -4 }, { -16, 10, -4 }, { -1071, 10, -3 }, { 39, 10, -2 }, { 2461, 10, -4 }, { 10298, 10, -4 }, { 693, 10, -4 }, { 11182, 10, -4 }, { -7144, 10, -4 }, { -8028, 10, -4 }, { 3419, 10, -4 }, { 1708, 10, -4 }, { -9662, 10, -4 }, { -37, 10, -3 }, { 1957, 10, -4 }, { 18578, 10, -4 }, { 4178, 10, -4 }, { -18869, 10, -4 }, { -8594, 10, -4 }, { -5092, 10, -4 }, { -16472, 10, -4 }, { 2257, 10, -3 }, { -7904, 10, -4 }, { 3079, 10, -4 }, { 18875, 10, -4 }, { -13936, 10, -4 }, { 4951, 10, -4 }, { 8539, 10, -4 }, { 25617, 10, -4 }, { 13043, 10, -4 }, { -27789, 10, -4 }, { -5413, 10, -4 }, { -18916, 10, -4 }, { -3369, 10, -4 }, { -2357, 10, -3 }, { 32579, 10, -4 }, { 15723, 10, -4 }, { 22522, 10, -4 }, { 2364, 10, -4 }, { -10978, 10, -4 }, { -14366, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030870C400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 789187, 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 { 40674, 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 { "10165383 225 17975996279571300599", "10498660 4 18187641440126623783", "10670039 82 18117012163913039684", "11513181 2 16761702651341901996", "12156800 1 12617803837904085969", "12788726 201 18042677489187862379", "13642711 20 17774450494406401636", "13965767 371 17242448313813210164", "14251757 17 18267880393192036430", "14341114 328 15576432058530840733", "14713325 29 18117853307218845290", "14955137 171 17472146545154275915", "15163728 17 17969526929832448444", "151778 21 17902515878763895845", "15210252 30 17544476349813517940", "15840311 113 18059585741526803059", "15961568 22 18046636869498545508", "17138139 8 12786361564602114444", "21315764 371 14059861355509220945", "21864079 5 18188769440187753324", "22182313 1 17916575596342024552", "22907989 373 18261938752408865079", "23536364 44 17334788478779639198", "23557571 272 18190461756118760527", "238 59 17911761809406932501", "25019877 29 16047884314080610518", "350125 39 18198067082216012498", "508706 21 18410570660889319694", "5252454 2 18410293566926859625", "57527573 199 17768490990722046432", "6287921 2 18053956330957248827", "6442390 28 18192154785641235567", "7226269 152 18054215541446470178", "7399639 24 17912633902595500138", "7808743 9 18334576836835907436", "81228 2 18261391191661420835", "9862522 239 17266343205756950880" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52316, 10, -2 }, { 868, 10, -2 }, { 51, 10, -1 }, { 187, 10, -2 }, { 53, 10, -1 }, { 77, 10, -2 }, { -1, 10, -1 }, { -353, 10, -2 }, { 29, 10, -1 }, { -4, 10, 0 }, { -4, 10, -2 }, { 87, 10, -2 }, { -134, 10, -2 }, { 265, 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 { 1096958, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 74, 67, 45, 58, 31, 43, 34, 61, 13, 96, 70, 40, 64, 46, 23, 76, 81, 55, 44, 78, 51, 68, 98, 27, 5, 32, 29, 77, 8, 88, 95, 35, 42, 7, 54, 62, 12, 30, 4, 92, 97, 24, 36, 71, 53, 72, 94, 86, 79, 48, 89, 21, 10, 91, 16, 17, 65, 80, 11, 3, 19, 22, 60, 69, 41, 63, 15, 9, 18, 52, 87, 56, 47, 25, 83, 66, 20, 26, 39, 1, 84, 90, 37, 33, 14, 38, 28, 6, 82, 75, 59, 57, 50, 85, 73, 93, 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 { "31", "1 -0.11", "10 -0.15", "11 -0.15", "12 0.11", "13 -0.18", "14 0.04", "15 0.23", "16 0.33", "17 0.11", "18 0.28", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.28", "22 -0.15", "23 -0.15", "26 0.49", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "32 0.15", "33 0.15", "36 0.15", "37 0.15", "4 -0.36", "5 -0.57", "6 -0.56", "7 0.03", "8 0.08", "9 0.08" } }, { 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 { 6, 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 { "8", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 5 14 15 16 rings", "6 14 15 19 20 22 23 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }