PC-Compounds ::= { { id { id cid 12902 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 8, 49, 5, 11, 12, 13, 6, 14, 15, 16, 7, 17, 18, 19, 8, 9, 8, 10, 9, 10, 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 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49 }, conformers { { x { { 26161, 10, -4 }, { 12957, 10, -4 }, { 12716, 10, -4 }, { -30289, 10, -4 }, { 5607, 10, -4 }, { 549, 10, -3 }, { -14912, 10, -4 }, { 12523, 10, -4 }, { -8342, 10, -4 }, { -8459, 10, -4 }, { 4768, 10, -4 }, { 15716, 10, -4 }, { 26912, 10, -4 }, { 22155, 10, -4 }, { 21783, 10, -4 }, { 2719, 10, -4 }, { -3545, 10, -3 }, { -35452, 10, -4 }, { -36603, 10, -4 }, { -14001, 10, -4 }, { -14102, 10, -4 }, { 1672, 10, -4 }, { -4112, 10, -4 }, { 10714, 10, -4 }, { 21834, 10, -4 }, { 20954, 10, -4 }, { 6346, 10, -4 }, { 34935, 10, -4 }, { 26524, 10, -4 }, { 30238, 10, -4 }, { 26463, 10, -4 }, { 16589, 10, -4 }, { 30513, 10, -4 }, { 16021, 10, -4 }, { 25899, 10, -4 }, { 30312, 10, -4 }, { 8193, 10, -4 }, { -3629, 10, -4 }, { -3514, 10, -4 }, { -464, 10, -2 }, { -32513, 10, -4 }, { -31615, 10, -4 }, { -32463, 10, -4 }, { -46405, 10, -4 }, { -31653, 10, -4 }, { -47557, 10, -4 }, { -3388, 10, -3 }, { -33868, 10, -4 }, { 28917, 10, -4 } }, y { { 153, 10, -4 }, { -25025, 10, -4 }, { 25201, 10, -4 }, { -117, 10, -4 }, { -12026, 10, -4 }, { 12131, 10, -4 }, { -48, 10, -4 }, { 87, 10, -4 }, { -12095, 10, -4 }, { 12065, 10, -4 }, { -3614, 10, -3 }, { -29929, 10, -4 }, { -24834, 10, -4 }, { 27636, 10, -4 }, { 26627, 10, -4 }, { 3717, 10, -3 }, { -7405, 10, -4 }, { -7438, 10, -4 }, { 1399, 10, -3 }, { -21306, 10, -4 }, { 21218, 10, -4 }, { -3295, 10, -3 }, { -3921, 10, -3 }, { -45284, 10, -4 }, { -22723, 10, -4 }, { -39556, 10, -4 }, { -31198, 10, -4 }, { -20734, 10, -4 }, { -19511, 10, -4 }, { -35053, 10, -4 }, { 37714, 10, -4 }, { 26569, 10, -4 }, { 20592, 10, -4 }, { 24776, 10, -4 }, { 36767, 10, -4 }, { 19786, 10, -4 }, { 46688, 10, -4 }, { 37302, 10, -4 }, { 37407, 10, -4 }, { -7159, 10, -4 }, { -17954, 10, -4 }, { -2697, 10, -4 }, { -17973, 10, -4 }, { -7237, 10, -4 }, { -2726, 10, -4 }, { 13314, 10, -4 }, { 19748, 10, -4 }, { 19731, 10, -4 }, { -3317, 10, -4 } }, z { { 12, 10, -4 }, { 25, 10, -4 }, { -1, 10, -3 }, { 1, 10, -3 }, { 11, 10, -4 }, { -5, 10, -4 }, { 11, 10, -4 }, { 0, 10, 0 }, { 16, 10, -4 }, { 0, 10, 0 }, { -7228, 10, -4 }, { 14571, 10, -4 }, { -7036, 10, -4 }, { 1222, 10, -3 }, { -12619, 10, -4 }, { -8, 10, -4 }, { 12605, 10, -4 }, { -12567, 10, -4 }, { -9, 10, -4 }, { 287, 10, -4 }, { 14, 10, -4 }, { -17251, 10, -4 }, { -1599, 10, -4 }, { -8419, 10, -4 }, { 20116, 10, -4 }, { 14602, 10, -4 }, { 20119, 10, -4 }, { -833, 10, -4 }, { -1661, 10, -3 }, { -9285, 10, -4 }, { 11992, 10, -4 }, { 21605, 10, -4 }, { 12571, 10, -4 }, { -21764, 10, -4 }, { -13339, 10, -4 }, { -12638, 10, -4 }, { -138, 10, -4 }, { -8951, 10, -4 }, { 9013, 10, -4 }, { 13089, 10, -4 }, { 12861, 10, -4 }, { 21736, 10, -4 }, { -12812, 10, -4 }, { -13027, 10, -4 }, { -2171, 10, -3 }, { -16, 10, -4 }, { 8916, 10, -4 }, { -8942, 10, -4 }, { 8682, 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 "0000326600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 940687, 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 { 25373, 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 { "104564 63 17691693289886264343", "10967382 1 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90 17912102554699998200", "2255824 54 18411420630832999823", "22907989 373 16965204665683649589", "23184049 29 17688022016503841634", "2334 1 17977947117756427215", "23419403 2 17392433820255305316", "23557571 272 17621600506427942118", "23558518 356 17905036311749990626", "23559900 14 18339914940646534779", "23598291 2 18131637768537476613", "238 59 18192974119087432367", "257057 1 18049707534512285803", "2748010 2 18122613968717165150", "3060560 45 18192705859340235933", "3071541 236 17545022166741014345", "3091708 16 9216837102390657712", "31174 14 18263664943084331811", "34934 24 18122340181821864343", "350125 39 17905616849288176642", "352729 6 17690560110067974589", "458136 41 18120962717206462185", "58807428 26 18194951070768820488", "6438718 38 17194306085585535717", "7364860 26 18413107251510213497", "7832392 63 18269553828372528557", "81228 2 17473263171798717883", "84936 182 18130502037182039953" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38514, 10, -2 }, { 496, 10, -2 }, { 479, 10, -2 }, { 111, 10, -2 }, { 52, 10, -1 }, { 28, 10, -2 }, { -12, 10, -2 }, { -4, 10, -2 }, { 8, 10, -2 }, { -428, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { -18, 10, -2 }, { -4, 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 { 792264, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "13", "1 -0.53", "10 -0.15", "2 0.14", "20 0.15", "21 0.15", "3 0.14", "4 0.14", "49 0.45", "5 -0.14", "6 -0.14", "7 -0.14", "8 0.08", "9 -0.15" } }, { 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 { 3, 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 1 donor", "4 2 11 12 13 hydrophobe", "4 3 14 15 16 hydrophobe", "4 4 17 18 19 hydrophobe", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 2 } } }