PC-Compounds ::= { { id { id cid 3033226 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 2, 6, 9, 20, 5, 35, 20, 34, 7, 8, 21, 10, 12, 11, 13, 20, 22, 23, 14, 24, 15, 25, 16, 26, 17, 27, 18, 28, 19, 29, 18, 30, 19, 31, 32, 33 }, order { double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 6, bottom 9, below -1, 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, 34, 35 }, conformers { { x { { 8579, 10, -4 }, { 9404, 10, -4 }, { 40201, 10, -4 }, { 53573, 10, -4 }, { 40944, 10, -4 }, { -5028, 10, -4 }, { -18575, 10, -4 }, { -3877, 10, -4 }, { 21706, 10, -4 }, { -28111, 10, -4 }, { -14, 10, -3 }, { -21711, 10, -4 }, { -6613, 10, -4 }, { -40781, 10, -4 }, { 913, 10, -4 }, { -34382, 10, -4 }, { -5557, 10, -4 }, { -43917, 10, -4 }, { -1794, 10, -4 }, { 35166, 10, -4 }, { -2899, 10, -4 }, { 215, 10, -2 }, { 20693, 10, -4 }, { -25819, 10, -4 }, { 1981, 10, -4 }, { -14638, 10, -4 }, { -941, 10, -3 }, { -48208, 10, -4 }, { 3845, 10, -4 }, { -36842, 10, -4 }, { -7631, 10, -4 }, { -53786, 10, -4 }, { -964, 10, -4 }, { 36519, 10, -4 }, { 59267, 10, -4 } }, y { { -11451, 10, -4 }, { -24585, 10, -4 }, { -1148, 10, -4 }, { -19462, 10, -4 }, { -14805, 10, -4 }, { -2111, 10, -4 }, { -7748, 10, -4 }, { 12917, 10, -4 }, { -837, 10, -4 }, { -8119, 10, -4 }, { 21095, 10, -4 }, { -12642, 10, -4 }, { 17738, 10, -4 }, { -13389, 10, -4 }, { 34814, 10, -4 }, { -1791, 10, -3 }, { 31456, 10, -4 }, { -18282, 10, -4 }, { 39993, 10, -4 }, { -5523, 10, -4 }, { -3951, 10, -4 }, { -771, 10, -4 }, { 9374, 10, -4 }, { -432, 10, -3 }, { 17179, 10, -4 }, { -12392, 10, -4 }, { 11304, 10, -4 }, { -13672, 10, -4 }, { 41461, 10, -4 }, { -21687, 10, -4 }, { 3549, 10, -3 }, { -22373, 10, -4 }, { 50673, 10, -4 }, { -19464, 10, -4 }, { -13602, 10, -4 } }, z { { -3544, 10, -4 }, { 3399, 10, -4 }, { -12406, 10, -4 }, { 2313, 10, -4 }, { 6212, 10, -4 }, { 4839, 10, -4 }, { 216, 10, -3 }, { 2324, 10, -4 }, { 2857, 10, -4 }, { 12334, 10, -4 }, { 12754, 10, -4 }, { -1052, 10, -3 }, { -1028, 10, -3 }, { 9829, 10, -4 }, { 10458, 10, -4 }, { -13024, 10, -4 }, { -12576, 10, -4 }, { -2849, 10, -4 }, { -2205, 10, -4 }, { -2075, 10, -4 }, { 15472, 10, -4 }, { 13799, 10, -4 }, { -872, 10, -4 }, { 22255, 10, -4 }, { 22653, 10, -4 }, { -18754, 10, -4 }, { -18545, 10, -4 }, { 17748, 10, -4 }, { 18531, 10, -4 }, { -22906, 10, -4 }, { -22444, 10, -4 }, { -4802, 10, -4 }, { -3995, 10, -4 }, { 1405, 10, -3 }, { 7583, 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 "002E488A00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 53589, 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 { 25372, 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 { "10764073 3 15191109243668894085", "11045515 52 18334292084667015037", "11101153 10 18334585651084712772", "11578080 2 17845068779951384313", "12553582 1 18412266159490982198", "12643181 29 17332248590273682446", "12788726 201 18336557040493256342", "13132413 78 18341344348380188937", "13134695 92 18338233898583199485", "13140716 1 18412265008460943696", "13149001 5 17974020736038214626", "13955234 65 17834403697813710129", "14181834 199 18055638571026478445", "14251757 17 16588302851401771870", "14347332 77 18268722623679288630", "14955137 171 17984172424182148443", "17357779 13 18340469141276853189", "17539 30 18265886978083786445", "17980427 23 17418096550887038369", "1813 80 18270412675328093727", "18222031 100 18202284744374760527", "18785283 64 17683813481224534985", "20600515 1 18115324343953583775", "20671657 1 17979924031548052663", "20671657 53 18340485672611230391", "21029758 27 18337961180897118519", "21041028 32 18338812190471155361", "21061003 4 18335983159758454247", "21304303 282 17323757151289987916", "21339142 126 18340486651531574954", "21339142 36 18340758260978787452", "22112679 90 18125192448017726537", "22182313 1 18192687120366534429", "2255824 54 18124317374453827207", "23175994 123 18259705627208226639", "23402539 116 18411418393113288682", "23419403 2 17773852320645399177", "23526113 38 17532659133591845475", "23557571 272 18268993098611348470", "23558518 356 17760365496365445247", "2748010 2 18267277967630260017", "283562 15 18335419011482907394", "3091708 16 9209269159693830360", "312423 11 18188508878140088294", "4409770 3 18192983825586888101", "458136 41 17471585794254972433", "6443956 14 18341612672103722753", "7164475 11 18337393721713424246", "7364860 26 17982171420340835929", "81228 2 18193292805265117361", "9981440 41 17194557951179053282" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39285, 10, -2 }, { 731, 10, -2 }, { 419, 10, -2 }, { 128, 10, -2 }, { 295, 10, -2 }, { 523, 10, -2 }, { -8, 10, -2 }, { -912, 10, -2 }, { -9, 10, -2 }, { 157, 10, -2 }, { -12, 10, -2 }, { -53, 10, -2 }, { 34, 10, -2 }, { -24, 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 { 817212, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2225, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 19, 5, 14, 18, 20, 8, 17, 2, 12, 6, 21, 1, 10, 7, 15, 16, 13, 9, 3, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 0.11", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.5", "20 0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.4", "4 -0.44", "5 -0.39", "6 0.48", "7 -0.14", "8 -0.14", "9 0.25" } }, { 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 { 6, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 7 10 12 14 16 18 rings", "6 8 11 13 15 17 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 3 } } }