PC-Compounds ::= { { id { id cid 6182582 }, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 16, 29, 12, 19, 28, 18, 8, 12, 34, 13, 18, 39, 8, 9, 30, 31, 32, 33, 10, 11, 14, 35, 15, 36, 13, 17, 16, 37, 16, 38, 19, 40, 20, 21, 22, 23, 26, 41, 24, 42, 25, 43, 27, 44, 27, 45, 28, 46, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 6, lbottom 12, right 17, rtop 40, rbottom 19, parity opposite, type planar } }, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -46486, 10, -4 }, { 21642, 10, -4 }, { 45569, 10, -4 }, { -6126, 10, -4 }, { 16883, 10, -4 }, { 6623, 10, -4 }, { 7768, 10, -4 }, { 17115, 10, -4 }, { -6694, 10, -4 }, { -14826, 10, -4 }, { -11934, 10, -4 }, { 19201, 10, -4 }, { 18661, 10, -4 }, { -28199, 10, -4 }, { -25306, 10, -4 }, { -33439, 10, -4 }, { 30175, 10, -4 }, { -5082, 10, -4 }, { 42681, 10, -4 }, { -17221, 10, -4 }, { 53254, 10, -4 }, { -27765, 10, -4 }, { -18073, 10, -4 }, { -39159, 10, -4 }, { -2947, 10, -3 }, { 63282, 10, -4 }, { -40012, 10, -4 }, { 58124, 10, -4 }, { -51188, 10, -4 }, { 8792, 10, -4 }, { 10821, 10, -4 }, { 27438, 10, -4 }, { 14548, 10, -4 }, { 15761, 10, -4 }, { -10852, 10, -4 }, { -5719, 10, -4 }, { -34485, 10, -4 }, { -2872, 10, -3 }, { 6708, 10, -4 }, { 30042, 10, -4 }, { 53762, 10, -4 }, { -27275, 10, -4 }, { -10261, 10, -4 }, { -4737, 10, -3 }, { -30174, 10, -4 }, { 73047, 10, -4 }, { -48892, 10, -4 }, { 6191, 10, -3 }, { -50706, 10, -4 }, { -45989, 10, -4 }, { -61749, 10, -4 } }, y { { 18888, 10, -4 }, { 1863, 10, -4 }, { -1387, 10, -4 }, { -2926, 10, -4 }, { 11916, 10, -4 }, { -18603, 10, -4 }, { 34689, 10, -4 }, { 25544, 10, -4 }, { 30465, 10, -4 }, { 35456, 10, -4 }, { 21586, 10, -4 }, { 1073, 10, -4 }, { -12156, 10, -4 }, { 31565, 10, -4 }, { 17696, 10, -4 }, { 22687, 10, -4 }, { -16809, 10, -4 }, { -13556, 10, -4 }, { -9944, 10, -4 }, { -21877, 10, -4 }, { -10792, 10, -4 }, { -21216, 10, -4 }, { -30346, 10, -4 }, { -29025, 10, -4 }, { -38153, 10, -4 }, { -2204, 10, -4 }, { -37492, 10, -4 }, { 3279, 10, -4 }, { 978, 10, -3 }, { 44981, 10, -4 }, { 34964, 10, -4 }, { 29081, 10, -4 }, { 25669, 10, -4 }, { 10355, 10, -4 }, { 42363, 10, -4 }, { 17644, 10, -4 }, { 35478, 10, -4 }, { 10764, 10, -4 }, { -27664, 10, -4 }, { -26167, 10, -4 }, { -16818, 10, -4 }, { -14701, 10, -4 }, { -30922, 10, -4 }, { -28509, 10, -4 }, { -44689, 10, -4 }, { -254, 10, -4 }, { -43556, 10, -4 }, { 10289, 10, -4 }, { 14155, 10, -4 }, { 157, 10, -4 }, { 7837, 10, -4 } }, z { { -906, 10, -4 }, { 19317, 10, -4 }, { 6054, 10, -4 }, { 10968, 10, -4 }, { -995, 10, -4 }, { -542, 10, -4 }, { -4074, 10, -4 }, { 3804, 10, -4 }, { -3227, 10, -4 }, { 6949, 10, -4 }, { -12622, 10, -4 }, { 7296, 10, -4 }, { 247, 10, -4 }, { 7729, 10, -4 }, { -11842, 10, -4 }, { -1669, 10, -4 }, { -4934, 10, -4 }, { 4899, 10, -4 }, { -4098, 10, -4 }, { 2831, 10, -4 }, { -12856, 10, -4 }, { 1194, 10, -3 }, { -8221, 10, -4 }, { 9999, 10, -4 }, { -10162, 10, -4 }, { -7758, 10, -4 }, { -1051, 10, -4 }, { 3754, 10, -4 }, { -10831, 10, -4 }, { -409, 10, -4 }, { -14617, 10, -4 }, { 2852, 10, -4 }, { 14459, 10, -4 }, { -10974, 10, -4 }, { 14338, 10, -4 }, { -20618, 10, -4 }, { 15682, 10, -4 }, { -19452, 10, -4 }, { -5126, 10, -4 }, { -10479, 10, -4 }, { -21819, 10, -4 }, { 20625, 10, -4 }, { -15741, 10, -4 }, { 1709, 10, -3 }, { -18807, 10, -4 }, { -11949, 10, -4 }, { -2574, 10, -4 }, { 11048, 10, -4 }, { -20859, 10, -4 }, { -10248, 10, -4 }, { -8691, 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 "005E56B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 831915, 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 { 45679, 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 { "10119406 146 17979645533316949318", "1100329 8 18409728474270216373", "11513181 2 18053104213629881478", "11578080 2 17630872983973237160", "12156800 1 18122379884467751783", "12422481 6 18192172562858839483", "12788726 201 18261104201292743634", "14251757 5 18409166571666011508", "14790565 3 17979359655376183112", "15876981 60 18261681479441518591", "15968369 153 18059003008073125732", "17492 54 18115012006143529509", "1813 80 18268153239506115666", "19319366 153 17604428470799820099", "20101258 96 18263942092454300299", "20764821 26 18337680818301146157", "21133410 90 17346318250151266817", "21641784 216 18041576844258010692", "244849 19 17489008445171404168", "3052486 1 18261109677834266962", "4144715 1 17755586298221702643", "469060 322 16732987517939860623", "484989 97 18261950865029256631", "5171179 24 18197775711951409600", "5486654 2 18337390414108837845", "6036956 94 17034181394768378420", "70251023 43 18265053728753673354", "7237137 82 18334867138297147532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56337, 10, -2 }, { 1107, 10, -2 }, { 551, 10, -2 }, { 123, 10, -2 }, { 1318, 10, -2 }, { 53, 10, -2 }, { 6, 10, -2 }, { -39, 10, -1 }, { -204, 10, -2 }, { -79, 10, -1 }, { -35, 10, -2 }, { -16, 10, -2 }, { -8, 10, -2 }, { 84, 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 { 121375, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3078, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 87, 90, 72, 63, 89, 43, 81, 76, 65, 55, 48, 53, 47, 88, 20, 51, 40, 29, 34, 54, 7, 31, 13, 57, 71, 56, 86, 14, 39, 67, 11, 70, 62, 9, 37, 17, 30, 59, 23, 42, 10, 28, 84, 38, 36, 60, 73, 82, 64, 8, 18, 15, 16, 3, 80, 46, 32, 2, 22, 45, 68, 75, 77, 58, 4, 50, 33, 27, 41, 12, 61, 85, 83, 6, 35, 69, 79, 74, 21, 78, 26, 5, 24, 44, 49, 19, 25, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.62", "13 0.12", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.11", "18 0.54", "19 0.09", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.01", "29 0.28", "3 -0.28", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.73", "6 -0.54", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 3 19 21 26 28 rings", "6 20 22 23 24 25 27 rings", "6 9 10 11 14 15 16 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }