PC-Compounds ::= { { id { id cid 17110378 }, 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 }, element { cl, cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29 }, aid2 { 14, 15, 10, 11, 20, 23, 19, 9, 19, 31, 10, 12, 9, 10, 13, 14, 12, 17, 18, 15, 30, 16, 16, 32, 21, 33, 22, 34, 20, 35, 36, 22, 37, 38, 25, 26, 27, 28, 29, 27, 39, 28, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -31177, 10, -4 }, { -69725, 10, -4 }, { -19482, 10, -4 }, { 21053, 10, -4 }, { -3122, 10, -4 }, { -12357, 10, -4 }, { -11806, 10, -4 }, { -29894, 10, -4 }, { -25962, 10, -4 }, { -20231, 10, -4 }, { -6745, 10, -4 }, { -4001, 10, -4 }, { -43425, 10, -4 }, { -35562, 10, -4 }, { -53025, 10, -4 }, { -49093, 10, -4 }, { 311, 10, -4 }, { 6171, 10, -4 }, { -2144, 10, -4 }, { 11268, 10, -4 }, { 10326, 10, -4 }, { 13235, 10, -4 }, { 33892, 10, -4 }, { 59947, 10, -4 }, { 38442, 10, -4 }, { 4237, 10, -3 }, { 51469, 10, -4 }, { 55397, 10, -4 }, { 73874, 10, -4 }, { -46638, 10, -4 }, { -10464, 10, -4 }, { -566, 10, -2 }, { -1905, 10, -4 }, { 8528, 10, -4 }, { 13237, 10, -4 }, { 10656, 10, -4 }, { 15909, 10, -4 }, { 21062, 10, -4 }, { 32236, 10, -4 }, { 38874, 10, -4 }, { 54926, 10, -4 }, { 61911, 10, -4 }, { 74511, 10, -4 }, { 77305, 10, -4 }, { 80671, 10, -4 } }, y { { -40153, 10, -4 }, { -3053, 10, -4 }, { 20643, 10, -4 }, { -16119, 10, -4 }, { -8432, 10, -4 }, { -1659, 10, -3 }, { 13404, 10, -4 }, { -8, 10, -3 }, { -13395, 10, -4 }, { 10643, 10, -4 }, { 29667, 10, -4 }, { 24293, 10, -4 }, { 3116, 10, -4 }, { -23512, 10, -4 }, { -7001, 10, -4 }, { -20315, 10, -4 }, { 40706, 10, -4 }, { 30195, 10, -4 }, { -13994, 10, -4 }, { -19027, 10, -4 }, { 46358, 10, -4 }, { 41187, 10, -4 }, { -14005, 10, -4 }, { -9707, 10, -4 }, { -20424, 10, -4 }, { -5436, 10, -4 }, { -18276, 10, -4 }, { -3287, 10, -4 }, { -7404, 10, -4 }, { 13475, 10, -4 }, { -24438, 10, -4 }, { -2819, 10, -3 }, { 44795, 10, -4 }, { 26232, 10, -4 }, { -13935, 10, -4 }, { -29861, 10, -4 }, { 54907, 10, -4 }, { 45712, 10, -4 }, { -27363, 10, -4 }, { -408, 10, -4 }, { -2339, 10, -3 }, { 34, 10, -2 }, { -8365, 10, -4 }, { 2687, 10, -4 }, { -14668, 10, -4 } }, z { { 4662, 10, -4 }, { -795, 10, -4 }, { -12699, 10, -4 }, { -10149, 10, -4 }, { -16158, 10, -4 }, { 3911, 10, -4 }, { 10837, 10, -4 }, { 1437, 10, -4 }, { 2793, 10, -4 }, { 1158, 10, -4 }, { -5376, 10, -4 }, { 7237, 10, -4 }, { 322, 10, -4 }, { 3035, 10, -4 }, { 563, 10, -4 }, { 192, 10, -3 }, { -10427, 10, -4 }, { 15049, 10, -4 }, { -5261, 10, -4 }, { -385, 10, -4 }, { -2494, 10, -4 }, { 10082, 10, -4 }, { -5721, 10, -4 }, { 3275, 10, -4 }, { 5797, 10, -4 }, { -12741, 10, -4 }, { 10294, 10, -4 }, { -8243, 10, -4 }, { 8078, 10, -4 }, { -61, 10, -3 }, { 10124, 10, -4 }, { 2104, 10, -4 }, { -20237, 10, -4 }, { 24885, 10, -4 }, { 9141, 10, -4 }, { 1129, 10, -4 }, { -6219, 10, -4 }, { 16109, 10, -4 }, { 11389, 10, -4 }, { -21716, 10, -4 }, { 19239, 10, -4 }, { -13807, 10, -4 }, { 18971, 10, -4 }, { 5551, 10, -4 }, { 3516, 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 "0105156A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948602, 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 { 4068, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18122908900834671315", "100830 39 18266175038421586010", "10290309 65 18192994820656355599", "10670039 82 18268446646497587118", "10675989 125 17038661371885092509", "1100329 8 18337958986475006259", "11963148 33 17116069747523122423", "12156800 1 16372658857045728676", "12166972 35 17894917330314201414", "12596602 18 17968651624114234450", "12608794 3 18268455511215023827", "12788726 201 18261965037661723674", "133893 2 18051722085028499441", "13402501 40 18343860022510261024", "140371 6 18201175290541233251", "14068700 675 18201716267515535625", "14394314 77 18336266722263039179", "15419008 47 17988641870851586592", "15439362 3 18192992849493096433", "15927050 60 17621322763629534166", "15961568 22 18412551998823911398", "167882 2 18194967580823773541", "17980427 23 17774737380983265625", "18336668 15 18186242826801988948", "19309040 13 14331128685600724466", "20600515 1 18269855163288481287", "20642791 13 17915750786622393921", "20771845 171 17682114723275373493", "21344244 246 17981590874228215327", "22311459 1 18411139130925943899", "22956985 138 17830455346931784538", "23366157 5 18045784752245088479", "23559900 14 18266455589352405169", "24771750 20 18119542178522447341", "25019877 29 16845855706630620838", "3178227 256 18263945297570431179", "3298306 158 17766286744469951933", "4280585 95 18409161134232159483", "469060 322 18340219492139532104", "7399639 24 17845095073836135390", "9981440 41 17398948276020581080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58269, 10, -2 }, { 1382, 10, -2 }, { 547, 10, -2 }, { 119, 10, -2 }, { 1016, 10, -2 }, { 626, 10, -2 }, { -9, 10, -2 }, { -1207, 10, -2 }, { 136, 10, -2 }, { -29, 10, -2 }, { 61, 10, -2 }, { 74, 10, -2 }, { 48, 10, -2 }, { 48, 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 { 1250451, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3234, 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 { 1, 190, 160, 174, 85, 92, 24, 208, 170, 139, 110, 107, 15, 38, 125, 140, 14, 161, 112, 48, 209, 66, 122, 181, 186, 206, 91, 144, 113, 192, 145, 109, 143, 154, 60, 59, 51, 20, 58, 70, 37, 169, 83, 159, 179, 72, 127, 36, 41, 132, 13, 196, 188, 75, 149, 171, 116, 82, 76, 108, 84, 79, 183, 147, 199, 57, 202, 64, 155, 151, 157, 187, 99, 166, 74, 34, 71, 105, 30, 56, 29, 12, 77, 141, 119, 146, 80, 148, 182, 120, 165, 189, 4, 61, 5, 102, 33, 25, 118, 124, 32, 131, 19, 135, 43, 130, 68, 180, 168, 184, 31, 172, 42, 81, 197, 63, 47, 185, 114, 164, 39, 121, 40, 67, 117, 90, 207, 55, 62, 78, 45, 100, 53, 7, 177, 96, 2, 52, 69, 8, 35, 200, 115, 211, 28, 46, 173, 44, 176, 86, 195, 191, 158, 89, 111, 93, 204, 198, 205, 142, 106, 138, 136, 95, 133, 50, 193, 88, 134, 162, 167, 152, 156, 73, 194, 65, 27, 201, 203, 26, 17, 18, 6, 137, 150, 163, 128, 153, 22, 129, 175, 87, 126, 178, 3, 210, 16, 49, 9, 101, 123, 103, 23, 10, 94, 54, 21, 97, 11, 98, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.18", "10 0.33", "11 0.04", "12 0.23", "13 -0.15", "14 0.18", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.18", "20 0.34", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.08", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 0.05", "9 0.12" } }, { 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 3 7 10 11 12 rings", "6 11 12 17 18 21 22 rings", "6 23 24 25 26 27 28 rings", "6 8 9 13 14 15 16 rings" } } }, count { heavy-atom 29, 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 } } }