PC-Compounds ::= { { id { id cid 23725 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 20, 20, 22, 22, 22, 23, 23, 23, 25, 26, 26, 26 }, aid2 { 10, 12, 11, 18, 17, 26, 21, 36, 18, 24, 40, 24, 25, 12, 14, 18, 11, 15, 13, 16, 17, 22, 20, 23, 19, 24, 21, 25, 19, 27, 21, 28, 29, 30, 31, 32, 33, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, double, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -3627, 10, -4 }, { 598, 10, -3 }, { 46418, 10, -4 }, { -42673, 10, -4 }, { -12767, 10, -4 }, { 1579, 10, -3 }, { 6329, 10, -4 }, { -24502, 10, -4 }, { -16272, 10, -4 }, { 862, 10, -3 }, { 13291, 10, -4 }, { -14079, 10, -4 }, { 2598, 10, -3 }, { -27369, 10, -4 }, { 16745, 10, -4 }, { -22958, 10, -4 }, { 34001, 10, -4 }, { -7811, 10, -4 }, { 29401, 10, -4 }, { -36115, 10, -4 }, { -33927, 10, -4 }, { 31018, 10, -4 }, { -30281, 10, -4 }, { 12407, 10, -4 }, { -20936, 10, -4 }, { 47334, 10, -4 }, { 35769, 10, -4 }, { -44723, 10, -4 }, { 41931, 10, -4 }, { 28323, 10, -4 }, { 26772, 10, -4 }, { -21268, 10, -4 }, { -34622, 10, -4 }, { -37481, 10, -4 }, { -15875, 10, -4 }, { -40623, 10, -4 }, { 41239, 10, -4 }, { 57778, 10, -4 }, { 44183, 10, -4 }, { 12815, 10, -4 } }, y { { -5064, 10, -4 }, { 21855, 10, -4 }, { 3725, 10, -4 }, { -1433, 10, -3 }, { 33958, 10, -4 }, { -31635, 10, -4 }, { -34085, 10, -4 }, { -32499, 10, -4 }, { 13404, 10, -4 }, { -2503, 10, -4 }, { 10429, 10, -4 }, { -241, 10, -4 }, { 12712, 10, -4 }, { 17635, 10, -4 }, { -13371, 10, -4 }, { -9628, 10, -4 }, { 1839, 10, -4 }, { 23763, 10, -4 }, { -11183, 10, -4 }, { 825, 10, -3 }, { -5368, 10, -4 }, { 2664, 10, -3 }, { 3206, 10, -3 }, { -27094, 10, -4 }, { -23912, 10, -4 }, { 464, 10, -3 }, { -1961, 10, -3 }, { 11442, 10, -4 }, { 27099, 10, -4 }, { 3306, 10, -3 }, { 30882, 10, -4 }, { 37421, 10, -4 }, { 36855, 10, -4 }, { 33228, 10, -4 }, { -26829, 10, -4 }, { -23359, 10, -4 }, { 12908, 10, -4 }, { 651, 10, -3 }, { -4761, 10, -4 }, { -40872, 10, -4 } }, z { { -1237, 10, -3 }, { -8835, 10, -4 }, { 9253, 10, -4 }, { 13277, 10, -4 }, { -13869, 10, -4 }, { -1819, 10, -3 }, { 2332, 10, -4 }, { 6288, 10, -4 }, { -3023, 10, -4 }, { -6815, 10, -4 }, { -48, 10, -2 }, { -4911, 10, -4 }, { 522, 10, -4 }, { 4393, 10, -4 }, { -357, 10, -3 }, { 425, 10, -4 }, { 3961, 10, -4 }, { -9219, 10, -4 }, { 1897, 10, -4 }, { 9899, 10, -4 }, { 7895, 10, -4 }, { 2508, 10, -4 }, { 7107, 10, -4 }, { -5821, 10, -4 }, { -1785, 10, -4 }, { 23453, 10, -4 }, { 45, 10, -2 }, { 15731, 10, -4 }, { 324, 10, -3 }, { -5948, 10, -4 }, { 11662, 10, -4 }, { 10261, 10, -4 }, { -1722, 10, -4 }, { 15292, 10, -4 }, { -11133, 10, -4 }, { 10393, 10, -4 }, { 27234, 10, -4 }, { 26096, 10, -4 }, { 2809, 10, -3 }, { -19624, 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 "00005CAD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1266598, 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 { 55911, 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 { "10616163 171 18338243763795829064", "10967382 1 18337402646438947103", "1100329 8 16897933262893598861", "11370993 70 18342735170132541345", "11680986 33 18196658384498356141", "12553582 1 18264224650073570415", "12633257 1 18261385594949587320", "12839892 36 18410847785370056170", "13140716 1 18266742578718756291", "14081887 123 18342459257264975513", "14178342 30 18410294696323650258", "14223421 5 18338803307898194053", "14790565 3 18048054131144619804", "16945 1 18337108960421983644", "1813 80 17095531690147448956", "19049666 15 17903919946206022836", "19591789 44 18338804511159203540", "1979834 28 18198085731518276539", "20739085 24 18189632676953705589", "21421861 104 17685524291637861539", "21731228 192 18271519879622124170", "22182313 1 18045503002317060005", "2334 1 18194123151181553511", "23559900 14 18120664526164288334", "2748010 2 17975697182011484861", "350125 39 18411423946817134876", "6287921 2 18341907319692058174", "7064713 232 18272374225483429785", "7097593 13 18115577141913486410", "9709674 26 18268151959483964239", "9862522 239 18270943709764796358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48811, 10, -2 }, { 726, 10, -2 }, { 418, 10, -2 }, { 134, 10, -2 }, { 283, 10, -2 }, { 98, 10, -2 }, { -27, 10, -2 }, { -142, 10, -2 }, { -465, 10, -2 }, { -144, 10, -2 }, { 82, 10, -2 }, { 64, 10, -2 }, { -7, 10, -2 }, { 101, 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 { 1085531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2589, 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, 3, 4, 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 { "31", "1 -0.17", "10 0.08", "11 0.08", "12 0.08", "13 -0.14", "14 -0.14", "15 0.09", "16 0.09", "17 0.08", "18 0.63", "19 -0.15", "2 -0.23", "20 -0.15", "21 0.08", "22 0.14", "23 0.14", "24 0.63", "25 0.42", "26 0.28", "27 0.15", "28 0.15", "3 -0.36", "35 0.06", "36 0.45", "4 -0.53", "40 0.5", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.57", "9 0.09" } }, { 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 { 34, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 6 7 24 anion", "6 10 11 13 15 17 19 rings", "6 9 12 14 16 20 21 rings", "7 1 2 9 10 11 12 18 rings" } } }, count { heavy-atom 26, 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 15 } } }