PC-Compounds ::= { { id { id cid 22692658 }, 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 }, element { cl, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 23, 20, 26, 24, 27, 8, 9, 12, 10, 11, 13, 12, 23, 15, 23, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 16, 17, 15, 18, 19, 21, 36, 22, 37, 20, 38, 24, 39, 24, 25, 40, 25, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, double, 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 }, conformers { { x { { -16013, 10, -4 }, { -33437, 10, -4 }, { -56245, 10, -4 }, { 514, 10, -3 }, { 29973, 10, -4 }, { -5446, 10, -4 }, { -29455, 10, -4 }, { 13885, 10, -4 }, { 11723, 10, -4 }, { 22998, 10, -4 }, { 209, 10, -2 }, { -6703, 10, -4 }, { 43026, 10, -4 }, { -18908, 10, -4 }, { -30351, 10, -4 }, { 46067, 10, -4 }, { 53083, 10, -4 }, { -19968, 10, -4 }, { -4275, 10, -3 }, { -32485, 10, -4 }, { 59164, 10, -4 }, { 66179, 10, -4 }, { -17054, 10, -4 }, { -43887, 10, -4 }, { 69219, 10, -4 }, { -21241, 10, -4 }, { -67416, 10, -4 }, { 19888, 10, -4 }, { 7876, 10, -4 }, { 4251, 10, -4 }, { 17257, 10, -4 }, { 16966, 10, -4 }, { 29899, 10, -4 }, { 26202, 10, -4 }, { 148, 10, -2 }, { 38593, 10, -4 }, { 50959, 10, -4 }, { -10836, 10, -4 }, { -51354, 10, -4 }, { 61536, 10, -4 }, { 74018, 10, -4 }, { 79418, 10, -4 }, { -14875, 10, -4 }, { -16004, 10, -4 }, { -23886, 10, -4 }, { -68321, 10, -4 }, { -67218, 10, -4 }, { -76409, 10, -4 } }, y { { 47438, 10, -4 }, { -30011, 10, -4 }, { -14182, 10, -4 }, { 2818, 10, -4 }, { -10279, 10, -4 }, { 23662, 10, -4 }, { 25144, 10, -4 }, { 4183, 10, -4 }, { -717, 10, -4 }, { -804, 10, -3 }, { -12852, 10, -4 }, { 10257, 10, -4 }, { -6019, 10, -4 }, { 3608, 10, -4 }, { 11727, 10, -4 }, { 1645, 10, -4 }, { -9416, 10, -4 }, { -1041, 10, -3 }, { 5434, 10, -4 }, { -16432, 10, -4 }, { 5912, 10, -4 }, { -5149, 10, -4 }, { 30381, 10, -4 }, { -8499, 10, -4 }, { 2516, 10, -4 }, { -37382, 10, -4 }, { -5336, 10, -4 }, { 13312, 10, -4 }, { 5101, 10, -4 }, { -3188, 10, -4 }, { 801, 10, -3 }, { -16902, 10, -4 }, { -6633, 10, -4 }, { -15293, 10, -4 }, { -2166, 10, -3 }, { 456, 10, -3 }, { -15497, 10, -4 }, { -16215, 10, -4 }, { 1205, 10, -3 }, { 11886, 10, -4 }, { -7819, 10, -4 }, { 5833, 10, -4 }, { -35483, 10, -4 }, { -35658, 10, -4 }, { -48005, 10, -4 }, { 669, 10, -4 }, { 808, 10, -4 }, { -11556, 10, -4 } }, z { { 1076, 10, -4 }, { -598, 10, -4 }, { -1852, 10, -4 }, { 2003, 10, -4 }, { 2367, 10, -4 }, { 1525, 10, -4 }, { 78, 10, -4 }, { 13761, 10, -4 }, { -10704, 10, -4 }, { 15033, 10, -4 }, { -8849, 10, -4 }, { 1344, 10, -4 }, { 174, 10, -4 }, { 551, 10, -4 }, { -79, 10, -4 }, { -11077, 10, -4 }, { 9225, 10, -4 }, { 377, 10, -4 }, { -882, 10, -4 }, { -429, 10, -4 }, { -13279, 10, -4 }, { 7023, 10, -4 }, { 877, 10, -4 }, { -106, 10, -3 }, { -4229, 10, -4 }, { 86, 10, -4 }, { -2462, 10, -4 }, { 12766, 10, -4 }, { 22888, 10, -4 }, { -18347, 10, -4 }, { -14329, 10, -4 }, { 17382, 10, -4 }, { 23423, 10, -4 }, { -18128, 10, -4 }, { -6452, 10, -4 }, { -18371, 10, -4 }, { 17979, 10, -4 }, { 953, 10, -4 }, { -1352, 10, -4 }, { -22034, 10, -4 }, { 14051, 10, -4 }, { -5947, 10, -4 }, { -8624, 10, -4 }, { 9551, 10, -4 }, { -18, 10, -3 }, { 6654, 10, -4 }, { -11527, 10, -4 }, { -3056, 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 "015A433200000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1273551, 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 { 45852, 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 { "10366900 7 17988914553049261195", "10411042 1 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"20642791 13 18130796595082496125", "21033648 29 16916770848068074792", "21033650 10 18120963645489136356", "21267235 1 18410295848118833563", "21796203 349 17975166359135936235", "2297311 6 18342741810109802025", "23557571 272 18201728323204015780", "23559900 14 18268141144746159689", "23569943 247 14332299455304987780", "249057 25 18040722429529684324", "283562 15 18268430144922122473", "3004659 81 18186795920174542109", "329604 57 18408888455765254080", "335352 9 18410851080522315975", "34797466 226 17988650713989100428", "3633792 109 17313654954713406719", "4280585 95 18338793523920580157", "4325135 7 18333169475338208214", "437815 12 17632295700770011281", "497634 4 18187364290297784612", "504579 68 17967824851457471806", "5283156 175 18187362108491327634", "5486654 2 18410296930171316102", "6700243 42 17914368803295644140", "67856867 119 18188495791148254596", "6823239 73 18272077336386260264", "7237137 82 18260544494324226909", "7808743 9 18194401083122306224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52585, 10, -2 }, { 1519, 10, -2 }, { 363, 10, -2 }, { 102, 10, -2 }, { 1424, 10, -2 }, { 294, 10, -2 }, { 6, 10, -2 }, { -453, 10, -2 }, { -171, 10, -2 }, { -566, 10, -2 }, { 14, 10, -2 }, { 137, 10, -2 }, { -6, 10, -2 }, { -73, 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 { 1136982, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2903, 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 { 3, 13, 2, 7, 12, 5, 6, 9, 8, 10, 11, 4, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.31", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.8", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "5 -0.84", "6 -0.62", "7 -0.62", "8 0.37", "9 0.37" } }, { 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 { 52, 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 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 23 cation", "6 13 16 17 21 22 25 rings", "6 14 15 18 19 20 24 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 15 23 rings" } } }, count { heavy-atom 27, 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 } } }