PC-Compounds ::= { { id { id cid 86398 }, 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 }, element { f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 16, 17 }, aid2 { 12, 12, 8, 12, 10, 12, 15, 17, 24, 18, 8, 9, 11, 10, 14, 15, 13, 16, 19, 16, 20, 17, 18, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, triple, double, single, single, single, single, double, double, double, single, single, single, double, 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, 23, 24 }, conformers { { x { { -30065, 10, -4 }, { -26386, 10, -4 }, { -10315, 10, -4 }, { -31187, 10, -4 }, { 31888, 10, -4 }, { 2488, 10, -3 }, { 3009, 10, -4 }, { -8827, 10, -4 }, { 15416, 10, -4 }, { -20735, 10, -4 }, { 2559, 10, -4 }, { -24426, 10, -4 }, { -21444, 10, -4 }, { 25156, 10, -4 }, { 19839, 10, -4 }, { -9594, 10, -4 }, { 35227, 10, -4 }, { 25004, 10, -4 }, { 11597, 10, -4 }, { -30832, 10, -4 }, { 15552, 10, -4 }, { -9752, 10, -4 }, { 44458, 10, -4 }, { 37457, 10, -4 } }, y { { 19715, 10, -4 }, { 2073, 10, -3 }, { 12069, 10, -4 }, { 637, 10, -4 }, { 7801, 10, -4 }, { 1995, 10, -4 }, { -8347, 10, -4 }, { -1462, 10, -4 }, { -1569, 10, -4 }, { -7985, 10, -4 }, { -2229, 10, -3 }, { 1317, 10, -3 }, { -21742, 10, -4 }, { 3272, 10, -4 }, { 1366, 10, -4 }, { -28947, 10, -4 }, { 9017, 10, -4 }, { 257, 10, -3 }, { -28216, 10, -4 }, { -26839, 10, -4 }, { -509, 10, -4 }, { -39799, 10, -4 }, { 13858, 10, -4 }, { 11138, 10, -4 } }, z { { -10151, 10, -4 }, { 11397, 10, -4 }, { -2053, 10, -4 }, { 2048, 10, -4 }, { -17376, 10, -4 }, { 29173, 10, -4 }, { -3355, 10, -4 }, { -1663, 10, -4 }, { -5787, 10, -4 }, { 677, 10, -4 }, { -2616, 10, -4 }, { 305, 10, -4 }, { 1451, 10, -4 }, { 3297, 10, -4 }, { -185, 10, -2 }, { -228, 10, -4 }, { -414, 10, -3 }, { 17521, 10, -4 }, { -3869, 10, -4 }, { 3295, 10, -4 }, { -28253, 10, -4 }, { 317, 10, -4 }, { -1257, 10, -4 }, { -25122, 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 "0001517E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 316399, 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 { 40752, 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 { "11221954 11 17488441118198415552", "11640471 11 17749392606596033820", "11725454 13 17056352770961474096", "12716301 132 18341893030167280330", "13134695 92 16415487017571314728", "13140716 1 17978241778710355523", "13294875 104 17985542247997639226", "13538477 17 18042117829189717886", "13764800 53 18340218452562221707", "13878862 14 17257376242010072257", "13898156 1 17896026805981487762", "13965767 371 17969222235519607148", "14787075 74 16092647648392162678", "14817 1 14823550345082631442", "15669948 3 18262237849267372550", "15852999 172 18120346818885659871", "16752209 62 18335974376360540431", "16945 1 18339081617579349407", "18186145 218 17775290438872721025", "19049666 15 17845947268293149906", "20510252 161 18269285718922632003", "20511035 2 18339356345067856278", "21486144 27 16557915687268684098", "21524375 3 18269837523615463287", "22112679 90 17968366957491142558", "22149856 69 18120942703778129989", "23175994 123 16844474716184476148", "23236772 104 17605282984797708886", "2334 1 18337962194662491799", "23493267 7 17750254554749997235", "23526113 38 17489323974827915550", "23557571 272 17986391311228706710", "23559900 14 18201173057690788718", "23598291 2 17603298259157040854", "23598294 1 18262527003650727354", "25 1 17630063580048102349", "25610 171 18127122193992937930", "2748010 2 18264785259301606871", "3071541 236 18334847351288258723", "350125 39 18265913362389645471", "6049 1 17631743792977034506", "621550 5 17125120793892304790", "6442390 28 18128001679321492467", "7097593 13 17677593299080355786", "7364860 26 17910677557771812703", "77492 1 17676764396246310062", "81228 2 18196941178346797327", "84936 182 17768240211713400665", "88987 49 18338789113221191250", "9841814 1 17039780141376454187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33418, 10, -2 }, { 542, 10, -2 }, { 234, 10, -2 }, { 167, 10, -2 }, { 131, 10, -2 }, { 82, 10, -2 }, { -92, 10, -2 }, { -224, 10, -2 }, { -1, 10, -1 }, { -264, 10, -2 }, { 4, 10, -2 }, { 209, 10, -2 }, { -39, 10, -2 }, { -6, 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 { 75514, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1769, 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, 4, 5, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.34", "10 0.08", "11 -0.15", "12 1.24", "13 -0.15", "14 0.02", "15 -0.3", "16 -0.15", "17 -0.3", "18 0.54", "19 0.15", "2 -0.34", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.27", "3 -0.36", "4 -0.36", "5 0.03", "6 -0.56", "7 0.05", "8 0.08", "9 -0.05" } }, { 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 { 16, 10, -1 } }, { 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 acceptor", "5 3 4 8 10 12 rings", "5 5 9 14 15 17 rings", "6 7 8 10 11 13 16 rings" } } }, count { heavy-atom 18, 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 } } }