PC-Compounds ::= { { id { id cid 25414377 }, 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 }, element { s, o, o, 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, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 11, 15, 20, 27, 19, 30, 24, 24, 28, 11, 16, 28, 29, 48, 10, 11, 12, 14, 32, 33, 13, 34, 17, 18, 24, 35, 36, 16, 22, 23, 19, 37, 21, 38, 20, 21, 39, 25, 40, 26, 41, 26, 42, 43, 28, 44, 45, 31, 46, 47, 49, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 12, rtop 13, rbottom 34, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -41686, 10, -4 }, { 43352, 10, -4 }, { 27526, 10, -4 }, { -4634, 10, -4 }, { -7382, 10, -4 }, { 70208, 10, -4 }, { -44943, 10, -4 }, { 72955, 10, -4 }, { -21308, 10, -4 }, { -16501, 10, -4 }, { -35905, 10, -4 }, { -12539, 10, -4 }, { 2067, 10, -4 }, { -127, 10, -2 }, { -57825, 10, -4 }, { -57568, 10, -4 }, { 799, 10, -3 }, { 1001, 10, -3 }, { 21856, 10, -4 }, { 298, 10, -2 }, { 23876, 10, -4 }, { -69848, 10, -4 }, { -6979, 10, -3 }, { -7685, 10, -4 }, { -81802, 10, -4 }, { -81796, 10, -4 }, { 50735, 10, -4 }, { 65577, 10, -4 }, { 8736, 10, -3 }, { 18701, 10, -4 }, { 91898, 10, -4 }, { -24322, 10, -4 }, { -7994, 10, -4 }, { -16176, 10, -4 }, { -4886, 10, -4 }, { -21426, 10, -4 }, { 132, 10, -3 }, { 5541, 10, -4 }, { 29384, 10, -4 }, { -69929, 10, -4 }, { -69901, 10, -4 }, { -9122, 10, -3 }, { -91192, 10, -4 }, { 4796, 10, -3 }, { 49248, 10, -4 }, { 91476, 10, -4 }, { 90811, 10, -4 }, { 6812, 10, -3 }, { 24902, 10, -4 }, { 13264, 10, -4 }, { 12005, 10, -4 }, { 87781, 10, -4 }, { 88632, 10, -4 }, { 102814, 10, -4 } }, y { { -521, 10, -4 }, { 9268, 10, -4 }, { 24923, 10, -4 }, { -45017, 10, -4 }, { -31256, 10, -4 }, { 9158, 10, -4 }, { 4, 10, -1 }, { -6135, 10, -4 }, { 963, 10, -4 }, { -9947, 10, -4 }, { 1726, 10, -4 }, { 9244, 10, -4 }, { 9272, 10, -4 }, { -22936, 10, -4 }, { 1702, 10, -4 }, { 4016, 10, -4 }, { 17153, 10, -4 }, { 142, 10, -3 }, { 17182, 10, -4 }, { 9329, 10, -4 }, { 1448, 10, -4 }, { 1419, 10, -4 }, { 6118, 10, -4 }, { -34197, 10, -4 }, { 353, 10, -3 }, { 585, 10, -3 }, { 962, 10, -4 }, { 1962, 10, -4 }, { -7044, 10, -4 }, { 3265, 10, -3 }, { -16243, 10, -4 }, { -12038, 10, -4 }, { -6371, 10, -4 }, { 17015, 10, -4 }, { -2112, 10, -3 }, { -26796, 10, -4 }, { 23057, 10, -4 }, { -4716, 10, -4 }, { -4889, 10, -4 }, { -387, 10, -4 }, { 794, 10, -3 }, { 3351, 10, -4 }, { 7471, 10, -4 }, { -9567, 10, -4 }, { 4216, 10, -4 }, { 2993, 10, -4 }, { -10794, 10, -4 }, { -11784, 10, -4 }, { 38175, 10, -4 }, { 40103, 10, -4 }, { 26282, 10, -4 }, { -26306, 10, -4 }, { -12569, 10, -4 }, { -16996, 10, -4 } }, z { { 17447, 10, -4 }, { -694, 10, -4 }, { -17344, 10, -4 }, { -6364, 10, -4 }, { -24393, 10, -4 }, { -3362, 10, -4 }, { -7736, 10, -4 }, { 13941, 10, -4 }, { -75, 10, -3 }, { -10133, 10, -4 }, { 1507, 10, -4 }, { 5295, 10, -4 }, { 3708, 10, -4 }, { -2996, 10, -4 }, { 11801, 10, -4 }, { -1985, 10, -4 }, { -6161, 10, -4 }, { 12063, 10, -4 }, { -7673, 10, -4 }, { 681, 10, -4 }, { 10549, 10, -4 }, { 19049, 10, -4 }, { -8732, 10, -4 }, { -121, 10, -2 }, { 12132, 10, -4 }, { -1578, 10, -4 }, { 8248, 10, -4 }, { 5446, 10, -4 }, { 13369, 10, -4 }, { -25458, 10, -4 }, { 2224, 10, -4 }, { -17559, 10, -4 }, { -16073, 10, -4 }, { 11997, 10, -4 }, { 4447, 10, -4 }, { 243, 10, -3 }, { -12365, 10, -4 }, { 19849, 10, -4 }, { 17412, 10, -4 }, { 29754, 10, -4 }, { -19441, 10, -4 }, { 17553, 10, -4 }, { -679, 10, -3 }, { 6879, 10, -4 }, { 18623, 10, -4 }, { 11873, 10, -4 }, { 23054, 10, -4 }, { 20865, 10, -4 }, { -32596, 10, -4 }, { -19551, 10, -4 }, { -31341, 10, -4 }, { 3536, 10, -4 }, { -756, 10, -3 }, { 2106, 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 "0183CAE900000016" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 888053, 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 { 55961, 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 { "102385 1 17695356867463454433", "10299344 5 15285357314638862209", "13540713 5 18049160261463678660", "13673619 4 16008748017685954564", "14028597 1 17346042160652445755", "15021287 119 18113897199646621693", "15064986 96 18411145714140293619", "15131766 46 17025737037749205660", "15849732 13 18334293171489004004", "19301679 30 17750785555417546330", "19315958 150 18060138735328981826", "21267235 1 17676488336938951736", "21403212 168 18342737399410588551", "21781055 127 17987260887608994384", "21792961 116 17168130201378497512", "23559900 14 12823292374469493371", "23569917 315 18271809068550977543", "249057 3 18341893022089093912", "3178227 256 18186809079727672545", "4017518 198 18060704992128251398", "4073 2 14620520043110524309", "5385378 56 18201447926617738595", "59755656 520 17918267676054559575", "6058803 2 17905326586961204028", "6691757 9 17775292697962780586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60251, 10, -2 }, { 2471, 10, -2 }, { 295, 10, -2 }, { 181, 10, -2 }, { 1749, 10, -2 }, { 268, 10, -2 }, { 49, 10, -2 }, { 121, 10, -2 }, { -1131, 10, -2 }, { 201, 10, -2 }, { 299, 10, -2 }, { -52, 10, -2 }, { 1, 10, -2 }, { -169, 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 { 1266469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3409, 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 { 22, 56, 29, 49, 53, 98, 90, 96, 43, 109, 60, 94, 31, 46, 30, 34, 88, 91, 32, 48, 3, 33, 47, 101, 63, 72, 111, 87, 14, 103, 66, 75, 102, 61, 83, 86, 95, 108, 10, 76, 40, 35, 70, 25, 97, 52, 5, 55, 85, 21, 89, 59, 107, 54, 58, 37, 65, 62, 50, 18, 39, 106, 15, 78, 26, 67, 42, 68, 28, 74, 19, 20, 93, 44, 13, 38, 92, 73, 27, 82, 81, 45, 79, 7, 64, 100, 71, 9, 110, 6, 11, 105, 23, 84, 41, 77, 99, 57, 4, 51, 17, 24, 69, 80, 104, 12, 36, 2, 16, 8, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 0.14", "11 0.33", "12 -0.18", "13 0.03", "14 -0.11", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.91", "25 -0.15", "26 -0.15", "27 0.34", "28 0.57", "29 0.3", "3 -0.36", "30 0.28", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "48 0.37", "5 -0.9", "6 -0.57", "7 -0.57", "8 -0.73", "9 -0.09" } }, { 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 { 11, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "3 4 5 24 anion", "5 1 7 11 15 16 rings", "6 13 17 18 19 20 21 rings", "6 15 16 22 23 25 26 rings" } } }, count { heavy-atom 31, 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 2 } } }