PC-Compounds ::= { { id { id cid 14377854 }, 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 { s, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 13, 13, 13 }, aid2 { 8, 9, 11, 13, 11, 12, 24, 12, 7, 8, 18, 9, 11, 14, 10, 15, 16, 17, 12, 19, 20, 21, 22, 23 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 11, bottom 9, below 14, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 15, parity clockwise, 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 }, conformers { { x { { -9666, 10, -4 }, { 32526, 10, -4 }, { 28539, 10, -4 }, { -38882, 10, -4 }, { -39824, 10, -4 }, { 2419, 10, -4 }, { 10394, 10, -4 }, { -11121, 10, -4 }, { 806, 10, -3 }, { -19909, 10, -4 }, { 24704, 10, -4 }, { -33793, 10, -4 }, { 46554, 10, -4 }, { 7606, 10, -4 }, { -15604, 10, -4 }, { 10675, 10, -4 }, { 13629, 10, -4 }, { 6329, 10, -4 }, { -20905, 10, -4 }, { -15474, 10, -4 }, { 51642, 10, -4 }, { 50355, 10, -4 }, { 4851, 10, -3 }, { -47937, 10, -4 } }, y { { -1521, 10, -3 }, { -4716, 10, -4 }, { 12682, 10, -4 }, { 813, 10, -4 }, { -1133, 10, -4 }, { 8609, 10, -4 }, { -642, 10, -4 }, { 2923, 10, -4 }, { -14776, 10, -4 }, { 7883, 10, -4 }, { 342, 10, -3 }, { 2067, 10, -4 }, { -1919, 10, -4 }, { 442, 10, -4 }, { 5773, 10, -4 }, { -22324, 10, -4 }, { -16885, 10, -4 }, { 8674, 10, -4 }, { 18796, 10, -4 }, { 5346, 10, -4 }, { -9084, 10, -4 }, { -3109, 10, -4 }, { 8189, 10, -4 }, { -2959, 10, -4 } }, z { { 7141, 10, -4 }, { -7695, 10, -4 }, { 6972, 10, -4 }, { -15686, 10, -4 }, { 6973, 10, -4 }, { 6749, 10, -4 }, { -1452, 10, -4 }, { 7629, 10, -4 }, { 3661, 10, -4 }, { -3804, 10, -4 }, { -45, 10, -4 }, { -3159, 10, -4 }, { -7285, 10, -4 }, { -12009, 10, -4 }, { 17213, 10, -4 }, { -3814, 10, -4 }, { 12854, 10, -4 }, { 16186, 10, -4 }, { -3412, 10, -4 }, { -13518, 10, -4 }, { -13787, 10, -4 }, { 2906, 10, -4 }, { -10988, 10, -4 }, { -15593, 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 "00DB637E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 175257, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35577, 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 { "11543360 7 16916779738381500937", "12138202 97 17821731649846435755", "12251169 10 8574422145385150085", "124424 183 18410018728254798202", "13380535 76 18333453127394313858", "13690532 89 18341335496637078270", "13705890 14 16773791519711974998", "14252887 29 9655579634191045460", "14911166 2 18410860953797508862", "14943859 89 17312825987312251922", "14993402 34 17822014211407290924", "16945 1 18408879637849106131", "18186145 218 18411978070253761505", "187816 3 18341617005387802544", "19026448 5 16415482674715793969", "19422 9 16845570941750891909", "200 152 17203613687716488662", "20201158 50 18272941509470536318", "20279233 1 18343026610039929386", "20281407 28 11743842473311334757", "20645476 183 17240488043384236698", "20645477 56 18041565861752522108", "20645477 70 18272099283827690102", "20711983 171 15502367911680343989", "21119208 17 17418094295406800277", "21293036 1 18410296904121476110", "21501502 16 17900254213088474369", "22485316 2 15267340699757118774", "23402539 116 18131070402846147148", "23402655 69 18272089340482352061", "23557571 272 17385731266476955367", "23559900 14 18411706521858886968", "25 1 18335702710941187411", "2748010 2 18121784090762137152", "4175511 318 17385726910794782047", "449060 50 12035457137810989148", "6333449 129 18335985367208101275", "633830 44 18413669110658252549", "69090 78 18131347531447894686", "81539 233 17168137901780404714" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24293, 10, -2 }, { 76, 10, -1 }, { 125, 10, -2 }, { 102, 10, -2 }, { 156, 10, -2 }, { 55, 10, -2 }, { 13, 10, -2 }, { -14, 10, -1 }, { 237, 10, -2 }, { -9, 10, -2 }, { -15, 10, -2 }, { -24, 10, -2 }, { -15, 10, -2 }, { 55, 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 { 471993, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1484, 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, 27, 18, 19, 22, 33, 14, 13, 23, 24, 15, 12, 17, 3, 9, 16, 20, 25, 28, 11, 2, 26, 21, 6, 31, 29, 7, 32, 8, 30, 4, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.46", "10 0.06", "11 0.66", "12 0.66", "13 0.28", "18 0.36", "2 -0.43", "24 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.9", "7 0.33", "8 0.5", "9 0.23" } }, { 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 { 5, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 4 5 12 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }