PC-Compounds ::= { { id { id cid 227044 }, 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, 32, 33 }, element { o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, 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, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 19 }, aid2 { 12, 13, 11, 28, 14, 30, 12, 15, 16, 10, 26, 27, 16, 17, 15, 19, 18, 19, 18, 32, 33, 11, 13, 20, 12, 21, 22, 14, 23, 24, 25, 17, 29, 18, 31 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 13, below 20, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 12, below 21, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 11, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 14, below 23, 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, 31, 32, 33 }, conformers { { x { { -19097, 10, -4 }, { -12079, 10, -4 }, { -4252, 10, -3 }, { 3109, 10, -4 }, { -39074, 10, -4 }, { 17507, 10, -4 }, { 18696, 10, -4 }, { 41816, 10, -4 }, { 47547, 10, -4 }, { -30698, 10, -4 }, { -15885, 10, -4 }, { -9669, 10, -4 }, { -3119, 10, -3 }, { -43231, 10, -4 }, { 15578, 10, -4 }, { 4799, 10, -4 }, { 24355, 10, -4 }, { 37936, 10, -4 }, { 32099, 10, -4 }, { -33732, 10, -4 }, { -13093, 10, -4 }, { -7919, 10, -4 }, { -30676, 10, -4 }, { -43247, 10, -4 }, { -52581, 10, -4 }, { -37243, 10, -4 }, { -36574, 10, -4 }, { -14489, 10, -4 }, { -3515, 10, -4 }, { -50314, 10, -4 }, { 35564, 10, -4 }, { 57356, 10, -4 }, { 44678, 10, -4 } }, y { { 7816, 10, -4 }, { -2578, 10, -3 }, { 23256, 10, -4 }, { 2828, 10, -4 }, { -14583, 10, -4 }, { 16741, 10, -4 }, { -12873, 10, -4 }, { -6762, 10, -4 }, { 12448, 10, -4 }, { -10292, 10, -4 }, { -12369, 10, -4 }, { -2854, 10, -4 }, { 4723, 10, -4 }, { 9214, 10, -4 }, { -1995, 10, -4 }, { 14086, 10, -4 }, { 677, 10, -3 }, { 4075, 10, -4 }, { -14449, 10, -4 }, { -15867, 10, -4 }, { -9742, 10, -4 }, { -7705, 10, -4 }, { 10448, 10, -4 }, { 4551, 10, -4 }, { 6819, 10, -4 }, { -24399, 10, -4 }, { -9443, 10, -4 }, { -28009, 10, -4 }, { 19916, 10, -4 }, { 25851, 10, -4 }, { -23036, 10, -4 }, { 10284, 10, -4 }, { 20546, 10, -4 } }, z { { 6597, 10, -4 }, { -3316, 10, -4 }, { 9355, 10, -4 }, { 142, 10, -4 }, { -14301, 10, -4 }, { -9687, 10, -4 }, { 10174, 10, -4 }, { 5304, 10, -4 }, { -7766, 10, -4 }, { -3205, 10, -4 }, { -5812, 10, -4 }, { 4388, 10, -4 }, { -583, 10, -4 }, { 749, 10, -3 }, { 2971, 10, -4 }, { -7489, 10, -4 }, { -3207, 10, -4 }, { -1843, 10, -4 }, { 10788, 10, -4 }, { 575, 10, -3 }, { -16087, 10, -4 }, { 14066, 10, -4 }, { -9941, 10, -4 }, { 17397, 10, -4 }, { 2337, 10, -4 }, { -16351, 10, -4 }, { -22742, 10, -4 }, { 5835, 10, -4 }, { -11213, 10, -4 }, { 14558, 10, -4 }, { 16438, 10, -4 }, { -6623, 10, -4 }, { -13097, 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 "000376E40000003B" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 37686, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 76732, 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 { "10062212 137 18413101758605984875", "11471102 20 17894623782073644894", "11578080 2 18051094168925719304", "11796584 16 17131564847138571406", "12236239 1 18409449185215224281", "12500047 106 17846776299775578591", "12553582 1 18113894936362159258", "12670546 56 18341886424433738661", "13760787 5 17894348878365235566", "14004511 7 18411699868242486449", "14144814 61 18335135410038143642", "14178342 30 18192135200194636554", "14576447 43 18264198291506100318", "15375462 189 18187079533923699088", "15442244 35 18336261262821600312", "16752209 62 18131060572030289487", "16945 1 17894909663613058604", "18186145 218 16950000322721295642", "18785283 64 15938126463148705636", "19422 9 18407757053567656843", "200 152 18337382850987570327", "20279233 1 15769776853485574813", "20281475 54 18408595955454591818", "20645477 70 17676753310709301050", "21267235 1 18335989743542535306", "23184049 59 18261115123509945713", "23402539 116 18131348605036835309", "23402655 69 18335420153611677652", "23557571 272 16917356956680399341", "23559900 14 17417820496053534452", "23598291 2 18408315575457255751", "34797466 226 17202213004814391548", "34934 24 18335140912392474692", "474 4 17824265019347794564", "5104073 3 18334574659403345416", "573450 72 18271799116657097115", "6992083 37 18334012804782550541", "74978 22 18337106894563676535", "77492 1 18410008844833365227", "7832392 63 18409731798205456424", "84936 182 18051136083833314288", "90525 40 18341050799976232879", "9862522 239 18120085083911535621", "9981440 41 17326893383617796272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34352, 10, -2 }, { 885, 10, -2 }, { 202, 10, -2 }, { 104, 10, -2 }, { 13, 10, -2 }, { 21, 10, -2 }, { 3, 10, -2 }, { -176, 10, -2 }, { -49, 10, -2 }, { -89, 10, -2 }, { 9, 10, -2 }, { -28, 10, -2 }, { 6, 10, -2 }, { -208, 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 { 745154, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1852, 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 { 59, 94, 4, 118, 73, 32, 25, 5, 108, 81, 125, 82, 116, 85, 114, 54, 62, 70, 48, 27, 110, 76, 99, 55, 18, 124, 119, 89, 84, 97, 38, 33, 126, 19, 1, 58, 43, 23, 87, 103, 79, 7, 13, 20, 112, 75, 95, 29, 50, 121, 36, 53, 21, 115, 96, 28, 123, 72, 101, 39, 91, 17, 42, 106, 90, 35, 37, 2, 120, 57, 31, 3, 44, 56, 34, 64, 16, 45, 26, 68, 66, 69, 61, 74, 71, 102, 60, 77, 12, 8, 63, 49, 88, 65, 83, 51, 40, 78, 67, 98, 122, 11, 80, 24, 6, 41, 52, 104, 105, 100, 111, 10, 92, 107, 15, 113, 9, 86, 14, 30, 93, 22, 109, 117, 47, 46 } } } } }, 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 -0.56", "10 0.27", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.11", "16 0.04", "17 0.23", "18 0.41", "19 0.47", "2 -0.68", "26 0.36", "27 0.36", "28 0.4", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "32 0.4", "33 0.4", "4 0.05", "5 -0.99", "6 -0.57", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { 3, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 5 cation", "1 5 donor", "1 9 cation", "1 9 donor", "3 4 6 16 cation", "3 4 7 15 cation", "3 7 8 19 cation", "5 1 10 11 12 13 rings", "5 4 6 15 16 17 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }