PC-Compounds ::= { { id { id cid 1475595 }, 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 }, element { cl, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 14, 17, 7, 10, 14, 11, 17, 29, 8, 13, 31, 32, 33, 19, 10, 12, 13, 15, 12, 14, 25, 16, 26, 27, 28, 19, 30, 18, 20, 21, 34, 22, 35, 23, 36, 24, 37, 24, 38 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -76286, 10, -4 }, { 775, 10, -4 }, { -11841, 10, -4 }, { 22414, 10, -4 }, { -10331, 10, -4 }, { 39556, 10, -4 }, { 27981, 10, -4 }, { 47715, 10, -4 }, { 26101, 10, -4 }, { 31184, 10, -4 }, { 3174, 10, -4 }, { 11668, 10, -4 }, { 34787, 10, -4 }, { 8519, 10, -4 }, { 46015, 10, -4 }, { 4009, 10, -3 }, { -1707, 10, -3 }, { -31824, 10, -4 }, { 48004, 10, -4 }, { -39658, 10, -4 }, { -37208, 10, -4 }, { -53506, 10, -4 }, { -51056, 10, -4 }, { -59205, 10, -4 }, { 8358, 10, -4 }, { 48148, 10, -4 }, { 49292, 10, -4 }, { 52409, 10, -4 }, { -15651, 10, -4 }, { 38529, 10, -4 }, { 37734, 10, -4 }, { 24842, 10, -4 }, { 238, 10, -2 }, { 53969, 10, -4 }, { -35384, 10, -4 }, { -31174, 10, -4 }, { -59734, 10, -4 }, { -55358, 10, -4 } }, y { { -4107, 10, -4 }, { 31609, 10, -4 }, { -14063, 10, -4 }, { 22966, 10, -4 }, { 6545, 10, -4 }, { -16012, 10, -4 }, { 35751, 10, -4 }, { -26634, 10, -4 }, { -463, 10, -4 }, { 12084, 10, -4 }, { 8174, 10, -4 }, { -2153, 10, -4 }, { -11587, 10, -4 }, { 22037, 10, -4 }, { 15024, 10, -4 }, { -19755, 10, -4 }, { -4538, 10, -4 }, { -4431, 10, -4 }, { -28873, 10, -4 }, { -11454, 10, -4 }, { 2686, 10, -4 }, { -11355, 10, -4 }, { 2786, 10, -4 }, { -4235, 10, -4 }, { -12398, 10, -4 }, { 20261, 10, -4 }, { 21303, 10, -4 }, { 6167, 10, -4 }, { 1491, 10, -3 }, { -19265, 10, -4 }, { -12349, 10, -4 }, { 41123, 10, -4 }, { 40147, 10, -4 }, { -37056, 10, -4 }, { -17002, 10, -4 }, { 8017, 10, -4 }, { -1686, 10, -3 }, { 8324, 10, -4 } }, z { { -4005, 10, -4 }, { 414, 10, -4 }, { 8879, 10, -4 }, { 1278, 10, -4 }, { -1801, 10, -4 }, { -11936, 10, -4 }, { 2401, 10, -4 }, { -10827, 10, -4 }, { 108, 10, -4 }, { 1187, 10, -4 }, { -843, 10, -4 }, { -919, 10, -4 }, { -5, 10, -4 }, { 334, 10, -4 }, { 2316, 10, -4 }, { 9577, 10, -4 }, { 3145, 10, -4 }, { 1368, 10, -4 }, { 2338, 10, -4 }, { 10288, 10, -4 }, { -9148, 10, -4 }, { 8613, 10, -4 }, { -10822, 10, -4 }, { -1941, 10, -4 }, { -2306, 10, -4 }, { 11703, 10, -4 }, { -6046, 10, -4 }, { 221, 10, -3 }, { -405, 10, -3 }, { 20256, 10, -4 }, { -21203, 10, -4 }, { -5674, 10, -4 }, { 10594, 10, -4 }, { 6109, 10, -4 }, { 18587, 10, -4 }, { -16425, 10, -4 }, { 15618, 10, -4 }, { -19128, 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 "0016840B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 722819, 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 { 45672, 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 { "10411042 1 18267584607627109078", "10595046 47 18200591544582699845", "10673678 19 17533514575525328268", "11796584 16 17530963613700319907", "12107183 9 18127141766602115401", "12236239 1 17346603014640492917", "12363563 72 18339932498240920622", "12403259 415 17822001009384665965", "12516196 113 18412260610509052962", "12616971 3 17917987287694077367", "13073987 5 18413673513332125081", "13134695 92 18201995564527621817", "13140716 1 18125720085530755792", "13533116 47 18343864437462432041", "13540713 5 18195544605828447376", "13544592 145 18186239528441249811", "13685833 64 18409167684147333219", "13782708 43 18187087291336814387", "13911852 28 18268431222305396558", "13955234 65 18269834366920035048", "14341114 176 18335143111747890185", "14866123 147 17906455428894536625", "15081414 286 18409453617331914536", "15183329 4 18260830350409996939", "17349148 13 17775575234191688151", "17844677 252 18411421687743166061", "1813 80 18130799901763962374", "18222031 100 18202004291953616150", "18335252 114 18339911668309015837", "1979834 28 18272359906790380762", "20028762 73 18131630067356180023", "20369508 70 18408038498938512858", "20645477 70 18410572890146053622", "20832881 197 18261674779250013523", "21033650 10 16443625671076894125", "21065201 7 17313380154321251739", "21279426 13 18261665970757529005", "2132832 1 18060425681234308857", "21344244 78 17988631983209299416", "21478907 32 18266459810851706384", "21682296 61 18340210696263345783", "22061861 79 18408602557109645247", "221357 26 18334572426305193869", "2215653 11 18333168362862830047", "22224240 67 18057876034946536560", "2303208 19 17822301206066057547", "23081809 10 17704075118946347155", "23559900 14 18334293188436621737", "239999 70 18260829315338657394", "255183 451 18200322009646909582", "3004659 81 17894913988761637906", "3421961 26 18411981360525608528", "345986 75 17846781775938119856", "34797466 226 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release "2012.11.26" }, value fval { 999591, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2517, 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 "2010.05.05" }, value ivec { 1, 4, 5, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.03", "11 0.12", "12 -0.15", "13 -0.2", "14 0.62", "15 0.14", "16 -0.15", "17 0.54", "18 0.09", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "25 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.27", "32 0.36", "33 0.36", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.16", "5 -0.54", "6 0.3", "7 -0.73", "8 -0.71", "9 0.05" } }, { 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 { 4, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 6 8 13 16 19 rings", "6 18 20 21 22 23 24 rings", "6 4 9 10 11 12 14 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }