PC-Compounds ::= { { id { id cid 69599408 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 3, 6, 7, 8, 16, 17, 14, 15, 28, 18, 30, 31, 32, 21, 11, 16, 19, 20, 19, 20, 21, 33, 34, 15, 16, 22, 17, 23, 24, 18, 25, 26, 27, 29, 21 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 25, 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 }, conformers { { x { { 1871, 10, -3 }, { 10567, 10, -4 }, { 12406, 10, -4 }, { 31361, 10, -4 }, { 22875, 10, -4 }, { 9596, 10, -4 }, { 13883, 10, -4 }, { 33505, 10, -4 }, { -45058, 10, -4 }, { -9663, 10, -4 }, { -19826, 10, -4 }, { -2879, 10, -3 }, { -54616, 10, -4 }, { 13619, 10, -4 }, { 27234, 10, -4 }, { 4307, 10, -4 }, { 24333, 10, -4 }, { 25879, 10, -4 }, { -15602, 10, -4 }, { -31157, 10, -4 }, { -43563, 10, -4 }, { 11604, 10, -4 }, { 35068, 10, -4 }, { 2982, 10, -4 }, { 30406, 10, -4 }, { 18931, 10, -4 }, { 36123, 10, -4 }, { 39926, 10, -4 }, { -1032, 10, -3 }, { 23962, 10, -4 }, { 11994, 10, -4 }, { 17236, 10, -4 }, { -63615, 10, -4 }, { -53988, 10, -4 } }, y { { -26884, 10, -4 }, { 2046, 10, -3 }, { -15375, 10, -4 }, { 366, 10, -4 }, { 39147, 10, -4 }, { -26236, 10, -4 }, { -40566, 10, -4 }, { -258, 10, -2 }, { -12864, 10, -4 }, { 7871, 10, -4 }, { 92, 10, -4 }, { 12265, 10, -4 }, { -309, 10, -4 }, { -1871, 10, -4 }, { 4027, 10, -4 }, { 7472, 10, -4 }, { 18982, 10, -4 }, { 2534, 10, -3 }, { 15049, 10, -4 }, { 2766, 10, -4 }, { -3932, 10, -4 }, { -1077, 10, -4 }, { 953, 10, -4 }, { 453, 10, -3 }, { 24439, 10, -4 }, { 20982, 10, -4 }, { 24233, 10, -4 }, { 4662, 10, -4 }, { 22599, 10, -4 }, { 42986, 10, -4 }, { -31869, 10, -4 }, { -49133, 10, -4 }, { -4825, 10, -4 }, { 6875, 10, -4 } }, z { { -4736, 10, -4 }, { 7995, 10, -4 }, { 4779, 10, -4 }, { 17033, 10, -4 }, { -8872, 10, -4 }, { -18078, 10, -4 }, { 2406, 10, -4 }, { -7013, 10, -4 }, { 10528, 10, -4 }, { 2707, 10, -4 }, { 6734, 10, -4 }, { -9045, 10, -4 }, { -6111, 10, -4 }, { 778, 10, -4 }, { 3875, 10, -4 }, { 8434, 10, -4 }, { 385, 10, -3 }, { -9898, 10, -4 }, { -685, 10, -3 }, { -298, 10, -4 }, { 1781, 10, -4 }, { -998, 10, -3 }, { -3102, 10, -4 }, { 18916, 10, -4 }, { 11161, 10, -4 }, { -17146, 10, -4 }, { -13587, 10, -4 }, { 18696, 10, -4 }, { -12533, 10, -4 }, { -17739, 10, -4 }, { -25742, 10, -4 }, { -997, 10, -4 }, { -4862, 10, -4 }, { -13254, 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 "042600B000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 231499, 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 { 78913, 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 { "10871710 139 16529773893351351516", "12553582 1 17764596412714219059", "12841375 5 18130241362415140190", "13533116 47 18272934930255735939", "13836976 161 18338231673610837404", "14004458 79 16823640357775175188", "14178342 30 18268984285238445008", "14863182 85 18201718457727303830", "15422964 175 18194954154476028642", "15502722 9 18411141337499202413", "15635459 17 18409166576409735403", "20600515 1 17470132909555410768", "20645477 70 18409158927204473023", "20671657 53 18123754157885613242", "21524375 3 17971756824828445168", "221490 88 18409454648118570043", "2255824 54 18413114952412968590", "22620623 9 17048261735744830508", "23419403 2 16473969851683938576", "23530152 11 18195529418185103106", "23557571 272 17749101163338086381", "23559900 14 18335416838155166985", "2748010 2 18051960433980049576", "3060560 45 18337396045116846668", "314173 41 18123479280263551351", "33824 294 18341888610719869947", "458136 41 18267881638347514641", "58051976 378 18408318912889307929", "6669772 16 18270691995138589932", "7364860 26 18341612598851583528", "81228 2 17047110022809744640", "8272917 22 18413394233009693437", "9709674 26 18335136471554416323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36914, 10, -2 }, { 765, 10, -2 }, { 4, 10, 0 }, { 117, 10, -2 }, { 1207, 10, -2 }, { 177, 10, -2 }, { -7, 10, -2 }, { 42, 10, -2 }, { 4, 10, -2 }, { -526, 10, -2 }, { -14, 10, -1 }, { -42, 10, -2 }, { 8, 10, -2 }, { 49, 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 { 754466, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2156, 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, 55, 13, 28, 56, 21, 47, 37, 57, 14, 23, 42, 12, 52, 51, 24, 46, 31, 53, 30, 43, 19, 54, 36, 29, 26, 50, 41, 18, 10, 6, 27, 16, 33, 17, 45, 7, 39, 11, 34, 22, 20, 38, 40, 3, 44, 32, 9, 49, 8, 4, 48, 35, 25, 2, 5, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.51", "10 0.31", "11 -0.71", "12 -0.57", "13 -0.8", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.28", "19 0.04", "2 -0.56", "20 0.43", "21 0.72", "28 0.4", "29 0.15", "3 -0.55", "30 0.4", "31 0.5", "32 0.5", "33 0.37", "34 0.37", "4 -0.68", "5 -0.68", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.57" } }, { 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 { "15", "1 13 donor", "1 2 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 12 19 cation", "3 11 12 20 cation", "4 1 6 7 8 anion", "5 10 11 12 19 20 rings", "5 2 14 15 16 17 rings" } } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }