PC-Compounds ::= { { id { id cid 30709 }, 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 }, element { br, cl, cl, s, p, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 20, 20, 20 }, aid2 { 19, 14, 17, 5, 6, 7, 8, 9, 20, 10, 11, 14, 15, 12, 21, 13, 22, 16, 23, 16, 24, 18, 17, 25, 26, 19, 19, 27, 28, 29, 30 }, order { single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 7, below 8, parity any, 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 }, conformers { { x { { 50929, 10, -4 }, { 21445, 10, -4 }, { 23243, 10, -4 }, { -14461, 10, -4 }, { -14938, 10, -4 }, { -1001, 10, -4 }, { -24894, 10, -4 }, { -19368, 10, -4 }, { 10712, 10, -4 }, { -15641, 10, -4 }, { -26469, 10, -4 }, { -19103, 10, -4 }, { -2993, 10, -3 }, { 21944, 10, -4 }, { 11335, 10, -4 }, { -26247, 10, -4 }, { 2319, 10, -3 }, { 338, 10, -2 }, { 34422, 10, -4 }, { -38969, 10, -4 }, { -10276, 10, -4 }, { -29467, 10, -4 }, { -16279, 10, -4 }, { -35508, 10, -4 }, { 2962, 10, -4 }, { -28956, 10, -4 }, { 42534, 10, -4 }, { -41929, 10, -4 }, { -42382, 10, -4 }, { -43641, 10, -4 } }, y { { 14523, 10, -4 }, { -29106, 10, -4 }, { 24595, 10, -4 }, { -15639, 10, -4 }, { -12451, 10, -4 }, { -16561, 10, -4 }, { -22912, 10, -4 }, { 3253, 10, -4 }, { -9586, 10, -4 }, { 6036, 10, -4 }, { 12444, 10, -4 }, { 18318, 10, -4 }, { 24726, 10, -4 }, { -14265, 10, -4 }, { 2438, 10, -4 }, { 27662, 10, -4 }, { 9785, 10, -4 }, { -6919, 10, -4 }, { 5108, 10, -4 }, { -21448, 10, -4 }, { -1203, 10, -4 }, { 10285, 10, -4 }, { 20585, 10, -4 }, { 31997, 10, -4 }, { 6269, 10, -4 }, { 37218, 10, -4 }, { -1061, 10, -3 }, { -18652, 10, -4 }, { -13863, 10, -4 }, { -30995, 10, -4 } }, z { { -35, 10, -4 }, { 15819, 10, -4 }, { -1597, 10, -3 }, { -26542, 10, -4 }, { -718, 10, -3 }, { 258, 10, -4 }, { 52, 10, -3 }, { 3, 10, -3 }, { 214, 10, -4 }, { 13088, 10, -4 }, { -7538, 10, -4 }, { 18722, 10, -4 }, { -1904, 10, -4 }, { 7035, 10, -4 }, { -6825, 10, -4 }, { 11225, 10, -4 }, { -7046, 10, -4 }, { 6818, 10, -4 }, { -223, 10, -4 }, { -468, 10, -4 }, { 19132, 10, -4 }, { -17735, 10, -4 }, { 28961, 10, -4 }, { -7733, 10, -4 }, { -12518, 10, -4 }, { 15617, 10, -4 }, { 12155, 10, -4 }, { -10608, 10, -4 }, { 662, 10, -3 }, { 2072, 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 "000077F500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 455168, 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 { 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 { "10382601 240 18042688313116812640", "11640471 11 18342174410696973184", "11725454 13 16445581634355374069", "12403259 327 16810140103064402713", "12788726 201 18200579385193071271", "13140716 1 18263355889795682674", "13583140 156 17605287189845083185", "13965767 371 18051143496883355960", "14178342 30 18334845117978845330", "14251751 93 18271816739218999814", "14787075 74 17978790443264784126", "15490181 8 17770790009374437047", "16752209 62 18059844065574460751", "16945 1 17978233751089308043", "17492 89 18408602530960663547", "18981168 100 17772778007727417759", "192875 21 18044653333189557308", "200 152 18189889992918652799", "20510252 161 18343303707785777411", "20715895 44 17473255480067276281", "21330990 113 14082917564529217461", "21524375 3 17842265966019146563", "22907989 373 18131062732361656157", "23184049 59 17975412412831638178", "23402539 116 17986108732614342894", "23419403 2 15603605457640032035", "23557571 272 17917435388232461892", "23558518 356 18335150798980247130", "23559900 14 17773029757747610810", "23598288 3 18201709648533420535", "23598291 2 18338232653016472038", "469060 322 18190753109646482897", "474 4 18186805785788559888", "6992083 37 18119242861697830554", "7097593 13 18189616042608457354", "7832392 63 18336544907041599630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41723, 10, -2 }, { 741, 10, -2 }, { 346, 10, -2 }, { 179, 10, -2 }, { 509, 10, -2 }, { 2, 10, -2 }, { -55, 10, -2 }, { 217, 10, -2 }, { 38, 10, -2 }, { -156, 10, -2 }, { 6, 10, -1 }, { -58, 10, -2 }, { -18, 10, -2 }, { -235, 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 { 822544, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 257, 10, 0 } } } } }, 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 { 3, 10, 25, 12, 27, 41, 36, 21, 22, 30, 20, 26, 28, 35, 23, 39, 32, 5, 2, 16, 34, 33, 18, 9, 17, 40, 24, 6, 19, 13, 31, 8, 37, 7, 38, 4, 29, 1, 14, 11, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 0.11", "2 -0.18", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.18", "4 -0.68", "5 1.36", "6 -0.35", "7 -0.55", "8 -0.14", "9 0.08" } }, { 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 hydrophobe", "6 8 10 11 12 13 16 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }