PC-Compound ::= { id { id cid 1263459 }, 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 }, element { cl, cl, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 22, 22, 23 }, aid2 { 18, 21, 14, 23, 20, 36, 20, 7, 8, 11, 9, 10, 12, 14, 13, 24, 25, 12, 26, 15, 16, 27, 20, 28, 29, 17, 18, 30, 19, 31, 22, 32, 21, 21, 33, 23, 34, 35 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -6338, 10, -4 }, { -2943, 10, -4 }, { 31833, 10, -4 }, { -50842, 10, -4 }, { -48483, 10, -4 }, { 2361, 10, -4 }, { -7931, 10, -4 }, { 14037, 10, -4 }, { -21866, 10, -4 }, { -277, 10, -3 }, { 1088, 10, -4 }, { 11129, 10, -4 }, { -29866, 10, -4 }, { 26645, 10, -4 }, { -1658, 10, -4 }, { 2554, 10, -4 }, { 35944, 10, -4 }, { -2935, 10, -4 }, { 1277, 10, -4 }, { -43847, 10, -4 }, { -1467, 10, -4 }, { 47499, 10, -4 }, { 4658, 10, -3 }, { -26853, 10, -4 }, { -22232, 10, -4 }, { -838, 10, -3 }, { 18189, 10, -4 }, { -30575, 10, -4 }, { -24961, 10, -4 }, { -2765, 10, -4 }, { 4696, 10, -4 }, { 34611, 10, -4 }, { 2451, 10, -4 }, { 56048, 10, -4 }, { 53861, 10, -4 }, { -59947, 10, -4 } }, y { { 33575, 10, -4 }, { 48275, 10, -4 }, { -648, 10, -3 }, { -5318, 10, -4 }, { -6875, 10, -4 }, { -10317, 10, -4 }, { -1941, 10, -3 }, { -17277, 10, -4 }, { -15224, 10, -4 }, { -32089, 10, -4 }, { 3424, 10, -4 }, { -3074, 10, -3 }, { -12883, 10, -4 }, { -11035, 10, -4 }, { 10944, 10, -4 }, { 9764, 10, -4 }, { -7896, 10, -4 }, { 24804, 10, -4 }, { 23623, 10, -4 }, { -8064, 10, -4 }, { 31143, 10, -4 }, { -1663, 10, -4 }, { -28, 10, -3 }, { -23061, 10, -4 }, { -6293, 10, -4 }, { -41317, 10, -4 }, { -38768, 10, -4 }, { -22219, 10, -4 }, { -5373, 10, -4 }, { 5986, 10, -4 }, { 4035, 10, -4 }, { -9924, 10, -4 }, { 28398, 10, -4 }, { 1642, 10, -4 }, { 4079, 10, -4 }, { -2257, 10, -4 } }, z { { 21144, 10, -4 }, { -7482, 10, -4 }, { 17032, 10, -4 }, { 14284, 10, -4 }, { -8274, 10, -4 }, { -297, 10, -3 }, { -4348, 10, -4 }, { -558, 10, -4 }, { -7016, 10, -4 }, { -2818, 10, -4 }, { -3869, 10, -4 }, { -422, 10, -4 }, { 5883, 10, -4 }, { 1369, 10, -4 }, { 7554, 10, -4 }, { -16207, 10, -4 }, { -8287, 10, -4 }, { 6639, 10, -4 }, { -17122, 10, -4 }, { 2993, 10, -4 }, { -5699, 10, -4 }, { -275, 10, -3 }, { 10924, 10, -4 }, { -12883, 10, -4 }, { -13364, 10, -4 }, { -3357, 10, -4 }, { 1219, 10, -4 }, { 11584, 10, -4 }, { 12149, 10, -4 }, { 1718, 10, -3 }, { -25197, 10, -4 }, { -18843, 10, -4 }, { -26817, 10, -4 }, { -8505, 10, -4 }, { 1762, 10, -3 }, { 12296, 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 "0013476300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 615133, 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 { 35579, 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 { "10006869 2 18198614432953839387", "10165383 225 17620784707718237700", "104564 63 18339644412961225983", "1100329 8 18265619972957247906", "11582403 64 15146572318221409684", "11646440 116 18343031012197116723", "12788726 201 18186799145742402448", "12954195 1 17985563147699054470", "13132413 78 18412828005732254093", "13140716 1 18193556889777243939", "13294875 104 17837781384233182333", "133893 2 17468452151434566046", "14022347 108 18335995228674870654", "14081887 123 18197775501355308097", "14170010 4 18412258476474763799", "14223421 5 18123469371657928982", "14251751 93 8430016660786691097", "14790565 3 18410582820073798132", "14955137 171 18267038300007756923", "1601671 61 18410013247206914327", "17876694 64 17895202064886435148", "17980427 23 17702378640654752439", "18785283 64 18046640159580728203", "20510252 161 18340196419744106802", "20600515 1 18268994348710543158", "20642791 239 17899437547022879796", "20671657 1 18048321342781937567", "20739085 24 18337681909064694089", "21033648 29 17917986192240501611", "21330990 113 18342170038256476008", "23419403 2 18057298738826724781", "23558518 356 17543891426611770615", "238 59 16604341049606958485", "283562 15 18339078186058624858", "350125 39 18195528087178479050", "394222 165 16952279692056856350", "469060 322 18336554832505552768", "7495541 125 17531822379953826011", "81228 2 18118135670684334011", "9981440 41 16975832141635864090" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4642, 10, -1 }, { 721, 10, -2 }, { 487, 10, -2 }, { 155, 10, -2 }, { 12, 10, -1 }, { 537, 10, -2 }, { -37, 10, -2 }, { -431, 10, -2 }, { -209, 10, -2 }, { 201, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 }, { 112, 10, -2 }, { -6, 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 { 979295, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2654, 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, 30, 25, 3, 26, 20, 24, 31, 18, 9, 13, 27, 16, 21, 22, 28, 8, 4, 23, 17, 7, 11, 29, 15, 2, 10, 19, 6, 5, 12, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.18", "10 -0.15", "11 -0.02", "12 -0.15", "13 0.06", "14 0.04", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "19 -0.15", "2 -0.18", "20 0.66", "21 0.18", "22 -0.15", "23 -0.11", "26 0.15", "27 0.15", "3 -0.08", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.5", "4 -0.65", "5 -0.57", "6 0.33", "7 -0.33", "8 -0.15", "9 0.18" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "3 4 5 20 anion", "5 3 14 17 22 23 rings", "5 6 7 8 10 12 rings", "6 11 15 16 18 19 21 rings" } } }, count { heavy-atom 23, 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 1 } }