PC-Compounds ::= { { id { id cid 11107286 }, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { o, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17 }, aid2 { 17, 3, 4, 8, 18, 5, 10, 11, 6, 9, 12, 7, 14, 19, 7, 20, 21, 22, 23, 13, 24, 25, 15, 16, 17, 26, 27, 28, 29, 30, 31, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 8, bottom 4, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 10, bottom 5, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 9, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 7, bottom 14, below 19, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 14127, 10, -4 }, { -1068, 10, -4 }, { 13875, 10, -4 }, { -11548, 10, -4 }, { 18275, 10, -4 }, { -586, 10, -3 }, { 8131, 10, -4 }, { -6812, 10, -4 }, { -24968, 10, -4 }, { 22959, 10, -4 }, { 16201, 10, -4 }, { -14888, 10, -4 }, { -19625, 10, -4 }, { 32164, 10, -4 }, { -28265, 10, -4 }, { -34709, 10, -4 }, { 22011, 10, -4 }, { -824, 10, -4 }, { 18654, 10, -4 }, { -1243, 10, -3 }, { -553, 10, -3 }, { 11359, 10, -4 }, { 7908, 10, -4 }, { -8909, 10, -4 }, { 211, 10, -4 }, { 33509, 10, -4 }, { 20463, 10, -4 }, { 11494, 10, -4 }, { 26894, 10, -4 }, { 12586, 10, -4 }, { -18977, 10, -4 }, { -6335, 10, -4 }, { -22426, 10, -4 }, { -25418, 10, -4 }, { -16935, 10, -4 }, { 32511, 10, -4 }, { 3997, 10, -3 }, { 34792, 10, -4 }, { -37811, 10, -4 }, { -4428, 10, -3 }, { -30694, 10, -4 }, { -36876, 10, -4 }, { 29048, 10, -4 } }, y { { -26047, 10, -4 }, { -4111, 10, -4 }, { 107, 10, -4 }, { 7536, 10, -4 }, { 10998, 10, -4 }, { 1742, 10, -3 }, { 22443, 10, -4 }, { -14942, 10, -4 }, { 1498, 10, -4 }, { -1238, 10, -3 }, { 478, 10, -3 }, { 15186, 10, -4 }, { -20978, 10, -4 }, { 17072, 10, -4 }, { -11285, 10, -4 }, { 10276, 10, -4 }, { -17574, 10, -4 }, { -8725, 10, -4 }, { 6456, 10, -4 }, { 26149, 10, -4 }, { 12618, 10, -4 }, { 29225, 10, -4 }, { 28503, 10, -4 }, { -10788, 10, -4 }, { -23156, 10, -4 }, { -10142, 10, -4 }, { -20495, 10, -4 }, { -1917, 10, -4 }, { 4926, 10, -4 }, { 14896, 10, -4 }, { 8632, 10, -4 }, { 20388, 10, -4 }, { 22949, 10, -4 }, { -25576, 10, -4 }, { -29048, 10, -4 }, { 22696, 10, -4 }, { 9426, 10, -4 }, { 24024, 10, -4 }, { -15191, 10, -4 }, { 5241, 10, -4 }, { 13065, 10, -4 }, { 19393, 10, -4 }, { -12975, 10, -4 } }, z { { -14473, 10, -4 }, { 2593, 10, -4 }, { 5569, 10, -4 }, { 799, 10, -4 }, { -4866, 10, -4 }, { -9638, 10, -4 }, { -6221, 10, -4 }, { 11969, 10, -4 }, { -3931, 10, -4 }, { 3553, 10, -4 }, { 20079, 10, -4 }, { 13824, 10, -4 }, { 6172, 10, -4 }, { -236, 10, -3 }, { -1278, 10, -4 }, { -11373, 10, -4 }, { -10419, 10, -4 }, { -7377, 10, -4 }, { -14842, 10, -4 }, { -10682, 10, -4 }, { -19515, 10, -4 }, { -14228, 10, -4 }, { 2902, 10, -4 }, { 21882, 10, -4 }, { 13598, 10, -4 }, { 549, 10, -3 }, { 10451, 10, -4 }, { 27336, 10, -4 }, { 22513, 10, -4 }, { 21915, 10, -4 }, { 21583, 10, -4 }, { 18086, 10, -4 }, { 12018, 10, -4 }, { 1426, 10, -3 }, { -759, 10, -4 }, { 7024, 10, -4 }, { -2097, 10, -4 }, { -10415, 10, -4 }, { -4723, 10, -4 }, { -13125, 10, -4 }, { -21164, 10, -4 }, { -5729, 10, -4 }, { -17582, 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 "00A97BD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 575993, 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 { 15239, 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 { "10863032 1 18335134323485205876", "10967382 1 18187636981987246597", "12423570 1 11030360435936452680", "12524768 44 18335709329364263235", "13140716 1 18261395511764900985", "14251745 187 18339923697620822470", "144361 1 18263364857301956520", "15001771 113 18340779151826361121", "15775835 57 17313375734277846345", "15852999 172 18268407140312270611", "15881359 60 17977062973016305918", "16945 1 18122352280602117514", "17492 54 16821373164519132735", "17990270 104 18335137647721269191", "18186145 218 18263915545751579637", "18981168 100 15431191077964204342", "19591789 44 16826723882179423765", "20082192 1 18334011683432271313", "20511035 2 18048011245773933832", "20645476 183 16226622770832473363", "21501502 16 18342186531073310618", "22721475 48 18199192797508027734", "22802520 49 18338250266381888802", "2334 1 18261394489636569651", "23419403 2 17335573620239215458", "23493267 7 18041835237494818538", "23559900 14 18263073341609930466", "2748010 2 18333736822879204555", "5084963 1 18268419140450928081", "63268167 104 18333450949771872689", "7364860 26 18341614836624737188", "81228 2 17907019478306727520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34398, 10, -2 }, { 45, 10, -1 }, { 264, 10, -2 }, { 144, 10, -2 }, { 102, 10, -2 }, { 54, 10, -2 }, { 35, 10, -2 }, { -33, 10, -2 }, { -9, 10, -1 }, { -51, 10, -2 }, { -66, 10, -2 }, { -26, 10, -2 }, { 13, 10, -2 }, { 64, 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 { 702383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1979, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.57", "10 0.06", "13 0.14", "15 -0.29", "16 0.14", "17 0.45", "39 0.15", "4 0.14", "43 0.06", "9 -0.28" } }, { 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 { 32, 10, -1 } }, { 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 acceptor", "6 2 3 4 5 6 7 rings", "6 2 4 8 9 13 15 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }