PC-Compounds ::= { { id { id cid 51049630 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { i, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 11, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 12, 10, 16, 9, 11, 8, 15, 17, 8, 9, 13, 11, 10, 12, 12, 14, 18, 15, 19, 17, 20, 21, 22 }, order { single, single, single, double, double, single, double, triple, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -32706, 10, -4 }, { -35731, 10, -4 }, { -1579, 10, -3 }, { -713, 10, -4 }, { 18453, 10, -4 }, { 5223, 10, -3 }, { 1788, 10, -4 }, { 5588, 10, -4 }, { -12388, 10, -4 }, { -22465, 10, -4 }, { -4436, 10, -4 }, { -18818, 10, -4 }, { 11793, 10, -4 }, { 25121, 10, -4 }, { 27899, 10, -4 }, { -4114, 10, -3 }, { 41313, 10, -4 }, { 9411, 10, -4 }, { 32998, 10, -4 }, { -51878, 10, -4 }, { -39851, 10, -4 }, { -36725, 10, -4 } }, y { { -26116, 10, -4 }, { 6055, 10, -4 }, { 24933, 10, -4 }, { -2627, 10, -3 }, { -8008, 10, -4 }, { -7004, 10, -4 }, { 9424, 10, -4 }, { -386, 10, -3 }, { 13172, 10, -4 }, { 2233, 10, -4 }, { -14603, 10, -4 }, { -10684, 10, -4 }, { 19135, 10, -4 }, { 15216, 10, -4 }, { 1657, 10, -4 }, { 7837, 10, -4 }, { -3117, 10, -4 }, { 29724, 10, -4 }, { 22681, 10, -4 }, { 9674, 10, -4 }, { -924, 10, -4 }, { 16604, 10, -4 } }, z { { 1516, 10, -4 }, { 2635, 10, -4 }, { 2276, 10, -4 }, { 5, 10, -4 }, { -323, 10, -4 }, { -1857, 10, -4 }, { 973, 10, -4 }, { 398, 10, -4 }, { 1756, 10, -4 }, { 1896, 10, -4 }, { 538, 10, -4 }, { 1334, 10, -4 }, { 796, 10, -4 }, { 61, 10, -4 }, { -471, 10, -4 }, { -103, 10, -2 }, { -1235, 10, -4 }, { 1224, 10, -4 }, { -81, 10, -4 }, { -9263, 10, -4 }, { -16736, 10, -4 }, { -15168, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "030AF49E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 474, 10, -1 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40638, 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 { "10062212 137 18410568513469130811", "10756046 5 18189904295370543916", "10967382 1 18338798914188952123", "11132069 177 18412539924995706224", "11458722 379 18409731742312943726", "11680986 33 18269267040147096912", "12032990 46 18266463285474993563", "12403259 226 18340200920458558361", "13140716 1 18340212989474688649", "13380535 76 18411700946031559279", "13583140 156 14620253952211048579", "13862211 1 18411413994866103107", "14115302 16 18261118486342900748", "14911166 2 18410569565883473789", "14993402 34 18408322155610767372", "15042514 8 18410298042272583091", "15099037 51 18410009914274927772", "15196674 1 18338799025747247536", "15442244 35 18338800129907283522", "15536298 74 18270399515912360336", "16945 1 18339083687932576769", "17804303 29 18341337764195018848", "18186145 218 18261945332087830541", "193761 8 17690281504055623137", "19591789 44 18266462190306137163", "200 152 17489583463355211485", "20510252 161 18270965768289294865", "21029758 11 18272645736395080384", "21267235 1 18337963388494802739", "21339142 51 18408602582768295719", "21501502 16 18267311009008457124", "221490 88 18192435387937537146", "23175994 123 17131838642797938040", "2334 1 18194964269356106355", "23402539 116 18342449335684735014", "23463225 33 18337957920816279384", "23493267 7 17675922080198063137", "23559900 14 18342736343355055552", "25 1 18263071142206528901", "2748010 2 18267583688076605977", "335352 9 18410856538212458749", "350125 39 18265340675845136179", "43471831 8 18192150400073613626", "5104073 3 18339924921717878424", "54173680 148 18338239382908393586", "69090 78 18202841050261317870", "8809292 202 18335424598791955346", "9709674 26 18272657796673517934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33422, 10, -2 }, { 749, 10, -2 }, { 266, 10, -2 }, { 69, 10, -2 }, { 455, 10, -2 }, { 37, 10, -2 }, { 6, 10, -2 }, { 209, 10, -2 }, { 99, 10, -2 }, { -179, 10, -2 }, { -1, 10, -1 }, { -33, 10, -2 }, { -5, 10, -2 }, { 41, 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 { 708276, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1907, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 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 { "19", "1 -0.09", "10 0.09", "11 0.47", "12 0.1", "13 -0.15", "14 -0.15", "15 0.38", "16 0.28", "17 0.48", "18 0.15", "19 0.15", "2 -0.36", "3 -0.57", "4 -0.57", "5 -0.62", "6 -0.56", "7 0.09", "8 0.4", "9 0.47" } }, { 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 { 1, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 5 7 8 13 14 15 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }