PC-Compounds ::= { { id { id cid 60100453 }, 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 { f, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 8, 9, 17, 5, 6, 7, 10, 11, 8, 17, 9, 18, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 16, 26, 16, 27, 28 }, order { single, double, single, triple, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 25, 26, 27, 28 }, conformers { { x { { -12945, 10, -4 }, { 30794, 10, -4 }, { -1569, 10, -4 }, { 2868, 10, -4 }, { -11592, 10, -4 }, { 10158, 10, -4 }, { 9525, 10, -4 }, { 23976, 10, -4 }, { 23371, 10, -4 }, { -19037, 10, -4 }, { -18084, 10, -4 }, { 32472, 10, -4 }, { 30849, 10, -4 }, { -32974, 10, -4 }, { -32023, 10, -4 }, { -39468, 10, -4 }, { 3679, 10, -4 }, { 4111, 10, -4 }, { -12436, 10, -4 }, { 30252, 10, -4 }, { 43105, 10, -4 }, { 30896, 10, -4 }, { 28666, 10, -4 }, { 41657, 10, -4 }, { 28059, 10, -4 }, { -38769, 10, -4 }, { -37078, 10, -4 }, { -5032, 10, -3 } }, y { { -4066, 10, -4 }, { -3963, 10, -4 }, { 31761, 10, -4 }, { -3193, 10, -4 }, { -3217, 10, -4 }, { 8629, 10, -4 }, { -154, 10, -2 }, { 771, 10, -3 }, { -15244, 10, -4 }, { -3662, 10, -4 }, { -2801, 10, -4 }, { 19993, 10, -4 }, { -28157, 10, -4 }, { -3692, 10, -4 }, { -2833, 10, -4 }, { -3277, 10, -4 }, { 21411, 10, -4 }, { -24803, 10, -4 }, { -2451, 10, -4 }, { 25714, 10, -4 }, { 17371, 10, -4 }, { 2632, 10, -3 }, { -33706, 10, -4 }, { -2645, 10, -3 }, { -34278, 10, -4 }, { -4038, 10, -4 }, { -2509, 10, -4 }, { -33, 10, -2 } }, z { { 21818, 10, -4 }, { -417, 10, -4 }, { -341, 10, -4 }, { -1389, 10, -4 }, { -191, 10, -3 }, { -713, 10, -4 }, { -1581, 10, -4 }, { -251, 10, -4 }, { -108, 10, -3 }, { 9877, 10, -4 }, { -14248, 10, -4 }, { 472, 10, -4 }, { -1241, 10, -4 }, { 9326, 10, -4 }, { -148, 10, -2 }, { -3014, 10, -4 }, { -508, 10, -4 }, { -21, 10, -2 }, { -23535, 10, -4 }, { 9538, 10, -4 }, { 766, 10, -4 }, { -8323, 10, -4 }, { -1042, 10, -3 }, { -819, 10, -4 }, { 7394, 10, -4 }, { 18504, 10, -4 }, { -24407, 10, -4 }, { -3442, 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 "03950F6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 464522, 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 { 20298, 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 { "104564 63 18269002989921258388", "10967382 1 18411135878864723116", "10980938 120 18411134783521488076", "11471102 20 18410006671564134796", "11640471 11 17559699375967661233", "116883 192 18125156026636748740", "12236239 1 17632297886755507087", "12553582 1 18268435624921162126", "13140716 1 17979631557033814856", "13581323 91 15140951889889616283", "14178342 30 18055619866312165546", "14817 1 14529248792087023465", "15042514 8 17329992391832262402", "15219456 202 18113335340525086071", "15309172 13 18194123147092534980", "16945 1 18339078306032729708", "1813 80 17914914036625312254", "18219364 16 18120097444225689000", "19049666 15 17895185559221406429", "20361792 2 18343017744584073359", "204376 136 18122342643244371800", "20645476 183 17845650494927787711", "20645477 70 18410000023097575383", "21501502 16 18267309720724100556", "21639500 275 18267575986947199253", "22112679 90 17346602962757844707", "23419403 2 17107841766988239608", "23493267 7 17386000711066069128", "23526113 38 18113609101761554289", "23559900 14 17022900117128781254", "23598291 2 18060698394757121791", "25 1 18263921201632736188", "2748010 2 18338224956487812388", "474 4 17985258827316646568", "54173680 148 17618785756681577086", "63268167 104 18343018942779533425", "77492 1 17704354381271277231", "81228 2 18117556223951809504", "84936 182 17700970208967021769", "9981440 41 15690097715691205448" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33262, 10, -2 }, { 596, 10, -2 }, { 253, 10, -2 }, { 118, 10, -2 }, { 177, 10, -2 }, { 94, 10, -2 }, { -24, 10, -2 }, { -153, 10, -2 }, { 41, 10, -2 }, { -291, 10, -2 }, { 9, 10, -2 }, { 12, 10, -1 }, { -18, 10, -2 }, { 9, 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 { 724387, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 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 { "20", "1 -0.19", "10 0.19", "11 -0.15", "12 0.14", "13 0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.48", "18 0.15", "19 0.15", "2 -0.62", "26 0.15", "27 0.15", "28 0.15", "3 -0.56", "6 0.07", "7 -0.15", "8 0.17", "9 0.17" } }, { 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 4 6 7 8 9 rings", "6 5 10 11 14 15 16 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 } } }