PC-Compounds ::= { { id { id cid 69979584 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16 }, aid2 { 8, 26, 13, 27, 14, 28, 5, 6, 8, 9, 10, 7, 17, 11, 15, 12, 14, 18, 13, 19, 12, 20, 21, 16, 16, 22, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, 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, 25, 26, 27, 28 }, conformers { { x { { -7573, 10, -4 }, { 33208, 10, -4 }, { 33196, 10, -4 }, { -8867, 10, -4 }, { 5572, 10, -4 }, { -1668, 10, -3 }, { -30594, 10, -4 }, { -14969, 10, -4 }, { 12519, 10, -4 }, { 12523, 10, -4 }, { -36694, 10, -4 }, { -28883, 10, -4 }, { 2642, 10, -3 }, { 26416, 10, -4 }, { -38959, 10, -4 }, { 33366, 10, -4 }, { -11978, 10, -4 }, { 713, 10, -3 }, { 7138, 10, -4 }, { -47525, 10, -4 }, { -33776, 10, -4 }, { -40756, 10, -4 }, { -34038, 10, -4 }, { -48621, 10, -4 }, { 44197, 10, -4 }, { -13563, 10, -4 }, { 26845, 10, -4 }, { 2683, 10, -3 } }, y { { 24926, 10, -4 }, { -3104, 10, -4 }, { -2281, 10, -4 }, { 929, 10, -4 }, { -315, 10, -4 }, { -10623, 10, -4 }, { -9636, 10, -4 }, { 13471, 10, -4 }, { -706, 10, -4 }, { -112, 10, -3 }, { 2907, 10, -4 }, { 1446, 10, -3 }, { -2317, 10, -4 }, { -1904, 10, -4 }, { -2198, 10, -3 }, { -271, 10, -3 }, { -20437, 10, -4 }, { -76, 10, -4 }, { -816, 10, -4 }, { 3809, 10, -4 }, { 24162, 10, -4 }, { -25471, 10, -4 }, { -29978, 10, -4 }, { -20145, 10, -4 }, { -3642, 10, -4 }, { 32587, 10, -4 }, { -2681, 10, -4 }, { -1606, 10, -4 } }, z { { -428, 10, -4 }, { -23813, 10, -4 }, { 23912, 10, -4 }, { -19, 10, -4 }, { 2, 10, -4 }, { 178, 10, -4 }, { 164, 10, -4 }, { -23, 10, -3 }, { 12092, 10, -4 }, { -12063, 10, -4 }, { -46, 10, -4 }, { -243, 10, -4 }, { -12041, 10, -4 }, { 12116, 10, -4 }, { 372, 10, -4 }, { 49, 10, -4 }, { 325, 10, -4 }, { 21524, 10, -4 }, { -21514, 10, -4 }, { -78, 10, -4 }, { -411, 10, -4 }, { -9845, 10, -4 }, { 6009, 10, -4 }, { 5195, 10, -4 }, { 67, 10, -4 }, { -556, 10, -4 }, { -31158, 10, -4 }, { 31234, 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 "042BCDC000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 477459, 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 { 25373, 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 { "10465860 71 18337688484786030093", "11132069 177 18342171151096233921", "12236239 1 17675926477785313103", "12553582 1 18264495151593943163", "12932764 1 17894352172288945989", "13134695 92 14996554067565398294", "13296908 3 17989209248030254575", "13538477 17 18114460076385021577", "15219456 202 17418371389448206218", "15375462 189 17822299002304547417", "15669948 3 18260553307622991527", "16752209 62 18334572452091107503", "16945 1 18338234865024732741", "17844478 74 17560804324781167553", "18175812 5 17704071793834649069", "18186145 218 17775008925336237273", "19049666 15 17559680520791842138", "19422 9 17530964678836430027", "200 152 16732976526960099275", "20279233 1 17775279452425577127", "204376 136 15911895406118772178", "20715346 28 17704351073988002319", "21486144 27 16558742438418539670", "21639500 275 15936418878635386076", "22096605 113 15502380079349210294", "22112679 90 17968097477873150236", "2255824 54 16370728102327630746", "228727 97 17822871843230099652", "22943178 12 17704072876113647063", "232386 152 18261100902883836795", "23402539 116 18335419071517101238", "23419403 2 17759759957722344261", "23557571 272 18201719543921669017", "23559900 14 18271247106317662326", "23598291 2 17458345204138969582", "2748010 2 17846214432180270213", "31174 14 16702306762710904878", "474 4 17024605609976742588", "57096353 35 17604158119809420183", "5902787 121 18336542841172834417", "6049 1 17632584824687960216", "7364860 26 17911804879471137617", "7615 1 17530960263414792909", "77492 1 17675926473516713069", "81228 2 18270688554353139025", "88987 49 18336825273568854717" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 31166, 10, -2 }, { 698, 10, -2 }, { 163, 10, -2 }, { 152, 10, -2 }, { 69, 10, -2 }, { 41, 10, -2 }, { 0, 10, 0 }, { -217, 10, -2 }, { 0, 10, 0 }, { 218, 10, -2 }, { 0, 10, 0 }, { -26, 10, -1 }, { -21, 10, -2 }, { 1, 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 { 680354, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1707, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.08", "14 0.08", "15 0.14", "16 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "25 0.15", "26 0.45", "27 0.45", "28 0.45", "3 -0.53", "6 -0.15", "7 -0.14", "8 0.08", "9 -0.15" } }, { 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 { "5", "1 1 donor", "1 2 donor", "1 3 donor", "6 4 6 7 8 11 12 rings", "6 5 9 10 13 14 16 rings" } } }, count { heavy-atom 16, 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 25 } } }