PC-Compounds ::= { { id { id cid 447081 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 13, 13, 14, 18, 18, 18 }, aid2 { 5, 14, 15, 17, 28, 17, 15, 22, 13, 23, 24, 8, 16, 10, 18, 10, 16, 12, 13, 19, 20, 14, 15, 17, 21, 16, 25, 26, 27 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 11, bottom 17, below 21, 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 }, conformers { { x { { -5756, 10, -4 }, { 26822, 10, -4 }, { 23776, 10, -4 }, { 39254, 10, -4 }, { 7532, 10, -4 }, { 19989, 10, -4 }, { -20437, 10, -4 }, { -33413, 10, -4 }, { -28969, 10, -4 }, { -38888, 10, -4 }, { 10542, 10, -4 }, { 6119, 10, -4 }, { 15589, 10, -4 }, { -5625, 10, -4 }, { 1503, 10, -3 }, { -18071, 10, -4 }, { 27537, 10, -4 }, { -41033, 10, -4 }, { 18463, 10, -4 }, { 2365, 10, -4 }, { 7615, 10, -4 }, { 10246, 10, -4 }, { 22349, 10, -4 }, { 12297, 10, -4 }, { -34196, 10, -4 }, { -47074, 10, -4 }, { -47432, 10, -4 }, { 31508, 10, -4 } }, y { { 23981, 10, -4 }, { 17911, 10, -4 }, { -3926, 10, -4 }, { -12395, 10, -4 }, { 28107, 10, -4 }, { -28988, 10, -4 }, { -906, 10, -3 }, { -9765, 10, -4 }, { 10292, 10, -4 }, { 1471, 10, -4 }, { -6827, 10, -4 }, { 6163, 10, -4 }, { -16386, 10, -4 }, { 10664, 10, -4 }, { 17805, 10, -4 }, { 3708, 10, -4 }, { -10876, 10, -4 }, { -21879, 10, -4 }, { -5046, 10, -4 }, { -11519, 10, -4 }, { -1866, 10, -3 }, { 37613, 10, -4 }, { -35634, 10, -4 }, { -33169, 10, -4 }, { -30359, 10, -4 }, { -20938, 10, -4 }, { -23169, 10, -4 }, { -379, 10, -4 } }, z { { -2754, 10, -4 }, { 7753, 10, -4 }, { -18205, 10, -4 }, { -3943, 10, -4 }, { -467, 10, -4 }, { 6435, 10, -4 }, { 3195, 10, -4 }, { -94, 10, -4 }, { -4896, 10, -4 }, { -4929, 10, -4 }, { 11353, 10, -4 }, { 5799, 10, -4 }, { 469, 10, -4 }, { 1286, 10, -4 }, { 4642, 10, -4 }, { 11, 10, -4 }, { -7139, 10, -4 }, { 1484, 10, -4 }, { 18752, 10, -4 }, { 16954, 10, -4 }, { -6709, 10, -4 }, { -2624, 10, -4 }, { -927, 10, -4 }, { 11657, 10, -4 }, { 235, 10, -3 }, { 10537, 10, -4 }, { -728, 10, -3 }, { -23092, 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 "0006D26900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 182747, 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 { 50804, 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 { "11578080 2 17170929502248746932", "11806522 49 18413389864832560192", "12553582 1 18267022756626244003", "12596599 1 17916886676080322139", "13296908 3 18411979191567091371", "13464513 79 18201721794558541142", "14252887 29 18267586990938183465", "14790565 3 17475237899020492600", "15375462 189 18264784172221038019", "15536298 74 18343018934495430681", "161256 15 18411695470053888384", "16945 1 18265892449834964440", "17990270 104 18337664312899836121", "20645477 70 18201148945206324975", "20671657 53 18342745087080087171", "20871998 22 18411416237049943881", "20871999 31 18191583060668663309", "221490 88 18336833107663218091", "22213442 358 18412545383841110482", "23382010 3 17458923624691106998", "23419403 2 17390747195589221946", "23557571 272 17842273662801124554", "23559900 14 17908129985678964010", "2748010 2 18337659889052073929", "3323516 105 18338805627122576566", "58051976 378 18123461954465355239", "5902787 121 18339073800622702754", "7364860 26 18271241741545021153", "74978 22 18411698747493535553", "81228 2 17696754359052006385", "84936 31 17275092951702469480", "9709674 26 18191583267117399571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31707, 10, -2 }, { 625, 10, -2 }, { 29, 10, -1 }, { 96, 10, -2 }, { 47, 10, -1 }, { 23, 10, -2 }, { 17, 10, -2 }, { -356, 10, -2 }, { 103, 10, -2 }, { -98, 10, -2 }, { -29, 10, -2 }, { -62, 10, -2 }, { -14, 10, -2 }, { 57, 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 { 672434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1792, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 56, 18, 37, 53, 54, 5, 48, 35, 8, 39, 29, 21, 33, 28, 4, 52, 57, 55, 51, 44, 6, 26, 11, 40, 20, 45, 31, 17, 49, 30, 12, 9, 46, 36, 2, 24, 13, 38, 50, 34, 23, 16, 3, 25, 41, 7, 19, 32, 47, 43, 22, 10, 27, 14, 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 { "22", "1 -0.11", "10 -0.42", "11 0.14", "12 -0.12", "13 0.33", "14 0.12", "15 0.62", "16 0.47", "17 0.66", "18 0.26", "2 -0.57", "22 0.37", "23 0.36", "24 0.36", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.39", "6 -0.99", "7 -0.71", "8 0.58", "9 -0.23" } }, { 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 { 4, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "3 3 4 17 anion", "3 7 9 16 cation", "5 1 5 12 14 15 rings", "5 7 8 9 10 16 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }