PC-Compounds ::= { { id { id cid 199605 }, 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, 29, 30, 31 }, element { n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14 }, aid2 { 2, 6, 7, 3, 4, 15, 5, 16, 17, 18, 19, 20, 8, 9, 13, 21, 22, 23, 24, 25, 10, 26, 11, 27, 12, 28, 12, 29, 30, 14, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, triple, single } }, stereo { tetrahedral { center 2, above 1, top 4, bottom 3, below 15, parity counterclockwise, 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, 29, 30, 31 }, conformers { { x { { -20755, 10, -4 }, { -7116, 10, -4 }, { 298, 10, -3 }, { -5558, 10, -4 }, { 17387, 10, -4 }, { -30501, 10, -4 }, { -22723, 10, -4 }, { 2361, 10, -3 }, { 24121, 10, -4 }, { 36917, 10, -4 }, { 37429, 10, -4 }, { 43826, 10, -4 }, { -44192, 10, -4 }, { -55424, 10, -4 }, { -5385, 10, -4 }, { 1758, 10, -4 }, { 1435, 10, -4 }, { 4749, 10, -4 }, { -8429, 10, -4 }, { -11229, 10, -4 }, { -29728, 10, -4 }, { -29281, 10, -4 }, { -17483, 10, -4 }, { -19559, 10, -4 }, { -33142, 10, -4 }, { 18309, 10, -4 }, { 19274, 10, -4 }, { 41897, 10, -4 }, { 42817, 10, -4 }, { 54188, 10, -4 }, { -65384, 10, -4 } }, y { { 11, 10, -2 }, { -1467, 10, -4 }, { 4043, 10, -4 }, { -16507, 10, -4 }, { 2247, 10, -4 }, { -394, 10, -3 }, { 15394, 10, -4 }, { 12175, 10, -4 }, { -9297, 10, -4 }, { 10517, 10, -4 }, { -10955, 10, -4 }, { -1048, 10, -4 }, { -1938, 10, -4 }, { -325, 10, -4 }, { 3552, 10, -4 }, { 14797, 10, -4 }, { -678, 10, -4 }, { -1918, 10, -3 }, { -22299, 10, -4 }, { -20145, 10, -4 }, { -14754, 10, -4 }, { 816, 10, -4 }, { 18801, 10, -4 }, { 21491, 10, -4 }, { 18005, 10, -4 }, { 21204, 10, -4 }, { -17044, 10, -4 }, { 18227, 10, -4 }, { -19952, 10, -4 }, { -234, 10, -3 }, { 111, 10, -3 } }, z { { -2412, 10, -4 }, { 2307, 10, -4 }, { -7927, 10, -4 }, { 4565, 10, -4 }, { -3778, 10, -4 }, { 7237, 10, -4 }, { -4717, 10, -4 }, { 3622, 10, -4 }, { -7443, 10, -4 }, { 7457, 10, -4 }, { -3605, 10, -4 }, { 3845, 10, -4 }, { 2387, 10, -4 }, { -1538, 10, -4 }, { 11937, 10, -4 }, { -9615, 10, -4 }, { -17731, 10, -4 }, { 7031, 10, -4 }, { -4285, 10, -4 }, { 13189, 10, -4 }, { 8668, 10, -4 }, { 17052, 10, -4 }, { -13702, 10, -4 }, { 3833, 10, -4 }, { -6854, 10, -4 }, { 6516, 10, -4 }, { -13316, 10, -4 }, { 13264, 10, -4 }, { -6434, 10, -4 }, { 683, 10, -3 }, { -5023, 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 "00030BB500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 38043, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "11132069 177 18334298695117646467", "11401426 45 18334573556034501919", "11471102 20 18273497879459979736", "12119455 92 18060418023629061023", "12236239 1 15769777948686313446", "12251169 10 18334853961369235468", "12616999 72 14692579826943138156", "13581323 91 18186801387583461910", "13675066 3 18333735749364168955", "14115302 16 15357985581091854320", "14123238 8 16343703235903150635", "17802600 8 18410291397936719761", "17834072 33 17346592011155631847", "17834076 25 16200432472799663722", "18186145 218 18201446834935967788", "18522853 276 18412545405347842417", "200 152 17989203737977402461", "20279233 1 18408610266011322027", "20528008 55 18341332270478225139", "20645477 70 18130791114134638014", "21618674 25 18059005198500632994", "22485316 2 18202563990806477503", "22854114 59 18342740719193182241", "23048698 100 17489874838347642466", "23402539 116 18410847777011944311", "23559900 14 18336552702417752428", "265663 24 17917992776308866327", "26918003 58 18342457053725265003", "351380 180 18412543215072595153", "4047638 21 18202003243997153730", "42 15 18334576836714295802", "449060 50 18411697729565330244", "465052 167 15574723499392456403", "5374978 207 18411135844188694641", "57812782 119 18410295804425206017", "69090 78 18272086119267546575", "7495541 125 16486965250332666859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28313, 10, -2 }, { 1007, 10, -2 }, { 135, 10, -2 }, { 86, 10, -2 }, { 715, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -1 }, { -88, 10, -2 }, { -48, 10, -2 }, { -3, 10, -2 }, { -19, 10, -2 }, { 1, 10, -2 }, { 71, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 569608, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1667, 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 { 2, 27, 23, 29, 19, 14, 25, 16, 4, 13, 6, 1, 9, 11, 20, 28, 21, 5, 26, 24, 3, 22, 7, 15, 17, 18, 10, 8, 12 } } } } }, 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 -0.81", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.2", "14 -0.18", "2 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.14", "30 0.15", "31 0.18", "5 -0.14", "6 0.47", "7 0.27", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "3", "1 1 cation", "1 14 hydrophobe", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 1 } } }