PC-Compounds ::= { { id { id cid 67099621 }, 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 { cl, o, n, 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, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13 }, aid2 { 14, 6, 7, 9, 5, 6, 8, 9, 7, 15, 16, 17, 18, 19, 20, 10, 11, 12, 21, 13, 22, 14, 23, 14, 24 }, order { single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 9, 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 }, conformers { { x { { -48149, 10, -4 }, { 31794, 10, -4 }, { 19704, 10, -4 }, { 12139, 10, -4 }, { 18748, 10, -4 }, { 18735, 10, -4 }, { 32744, 10, -4 }, { -3078, 10, -4 }, { 16383, 10, -4 }, { -10101, 10, -4 }, { -9995, 10, -4 }, { -24038, 10, -4 }, { -23933, 10, -4 }, { -30954, 10, -4 }, { 18935, 10, -4 }, { 1368, 10, -3 }, { 19806, 10, -4 }, { 13272, 10, -4 }, { 36939, 10, -4 }, { 39576, 10, -4 }, { -4992, 10, -4 }, { -4808, 10, -4 }, { -29381, 10, -4 }, { -29194, 10, -4 } }, y { { 1923, 10, -4 }, { 11849, 10, -4 }, { -2569, 10, -3 }, { -466, 10, -4 }, { 5836, 10, -4 }, { 7955, 10, -4 }, { 9166, 10, -4 }, { 129, 10, -4 }, { -14619, 10, -4 }, { -71, 10, -3 }, { 1515, 10, -4 }, { -166, 10, -4 }, { 2059, 10, -4 }, { 1218, 10, -4 }, { -54, 10, -3 }, { 15196, 10, -4 }, { 2681, 10, -4 }, { 1728, 10, -3 }, { 17862, 10, -4 }, { 719, 10, -4 }, { -1926, 10, -4 }, { 2039, 10, -4 }, { -857, 10, -4 }, { 311, 10, -3 } }, z { { 67, 10, -4 }, { -6375, 10, -4 }, { -2187, 10, -4 }, { 107, 10, -4 }, { 124, 10, -2 }, { -1095, 10, -3 }, { 7636, 10, -4 }, { 9, 10, -3 }, { -118, 10, -3 }, { 12114, 10, -4 }, { -11942, 10, -4 }, { 12105, 10, -4 }, { -11954, 10, -4 }, { 7, 10, -3 }, { 21307, 10, -4 }, { 15113, 10, -4 }, { -20495, 10, -4 }, { -12819, 10, -4 }, { 12776, 10, -4 }, { 9011, 10, -4 }, { 21619, 10, -4 }, { -2147, 10, -3 }, { 21546, 10, -4 }, { -21408, 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 "03FFDBE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356802, 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 { "107287 299 18334301976187726542", "11031198 65 18411700997486582428", "12251169 10 16298662875594851172", "12326174 3 18261383396021205738", "12932764 1 17846775200522439513", "13221675 6 16702303485692971761", "13380536 127 16845291601151290499", "13538477 17 17275094046665961575", "13581323 91 15068333514783021881", "13675066 3 13839978924442417913", "13760787 19 18060416933023995919", "14144814 61 16702306737020066649", "14252887 29 17749400256143686985", "14289901 80 18410862070763319121", "14993402 34 16702305667705384057", "15219456 202 18113616750866277727", "15775835 57 17988922283948137549", "15852999 172 18261108603607549234", "16945 1 18412262869403329353", "17804303 29 15431140397545401016", "1813 80 17628088797716167910", "18186145 218 17418369199505677501", "18522853 295 16226049968324119809", "19026448 4 18335138653550621005", "19026448 5 18201157664147976537", "19786989 88 18187082888024053804", "20279233 1 17530969077093749275", "204376 136 18267862959872412864", "20559304 39 17203046270649088810", "20645464 45 17458343044049741089", "20645476 183 17774999124595343175", "20645477 70 18340485561195632847", "21730867 7 18409167705632426830", "23402539 116 17240749731799711015", "23402655 69 14908188538428461201", "23493267 7 16917074386270932415", "23557571 272 17313684748779940779", "23559900 14 16805896099586572678", "23598291 2 17558850402471697923", "276578 36 18272651263954270982", "3248919 1 18186803573732475505", "474 4 17844801688746320688", "69090 78 17168137979627502875", "7364860 26 17775005639971430414", "77492 1 17561079181260747683", "8030462 33 18131641062286821105", "81228 2 17474099286431745450" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27913, 10, -2 }, { 653, 10, -2 }, { 135, 10, -2 }, { 13, 10, -1 }, { 496, 10, -2 }, { 104, 10, -2 }, { -2, 10, -2 }, { -13, 10, -1 }, { 8, 10, -2 }, { -159, 10, -2 }, { 2, 10, -2 }, { 11, 10, -2 }, { -23, 10, -2 }, { -3, 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 { 586514, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1588, 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, 3, 4, 2, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "2 -0.56", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.56", "4 0.34", "6 0.28", "7 0.28", "8 -0.14", "9 0.36" } }, { 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 { 2, 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", "5 2 4 5 6 7 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 } } }