PC-Compounds ::= { { id { id cid 18513291 }, 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 }, element { o, n, n, 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, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 8, 4, 6, 11, 10, 17, 18, 5, 8, 7, 9, 7, 12, 25, 10, 15, 16, 26, 27, 13, 28, 14, 29, 14, 30, 31, 19, 32, 20, 33, 22, 34, 23, 35, 21, 36, 21, 37, 38, 24, 39, 24, 40, 41 }, order { double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 9637, 10, -4 }, { -15934, 10, -4 }, { 27897, 10, -4 }, { -9234, 10, -4 }, { -18117, 10, -4 }, { -29182, 10, -4 }, { -30702, 10, -4 }, { 4691, 10, -4 }, { -14564, 10, -4 }, { 1418, 10, -3 }, { -10972, 10, -4 }, { -37911, 10, -4 }, { -19238, 10, -4 }, { -33144, 10, -4 }, { -16047, 10, -4 }, { -963, 10, -3 }, { 3124, 10, -3 }, { 3657, 10, -3 }, { -12597, 10, -4 }, { -618, 10, -3 }, { -7663, 10, -4 }, { 44073, 10, -4 }, { 49539, 10, -4 }, { 53288, 10, -4 }, { -39903, 10, -4 }, { 14581, 10, -4 }, { 10626, 10, -4 }, { -521, 10, -4 }, { -48312, 10, -4 }, { -15837, 10, -4 }, { -39615, 10, -4 }, { -19846, 10, -4 }, { -8473, 10, -4 }, { 236, 10, -2 }, { 33036, 10, -4 }, { -13743, 10, -4 }, { -2354, 10, -4 }, { -4978, 10, -4 }, { 46865, 10, -4 }, { 56626, 10, -4 }, { 63386, 10, -4 } }, y { { 6821, 10, -4 }, { 16, 10, -1 }, { 1573, 10, -4 }, { 4007, 10, -4 }, { -6149, 10, -4 }, { 13413, 10, -4 }, { -231, 10, -4 }, { 2797, 10, -4 }, { -20063, 10, -4 }, { -3764, 10, -4 }, { 2888, 10, -3 }, { 24589, 10, -4 }, { 39379, 10, -4 }, { 37035, 10, -4 }, { -27619, 10, -4 }, { -26023, 10, -4 }, { 12185, 10, -4 }, { -4368, 10, -4 }, { -41133, 10, -4 }, { -39538, 10, -4 }, { -47094, 10, -4 }, { 17416, 10, -4 }, { 438, 10, -4 }, { 11447, 10, -4 }, { -5321, 10, -4 }, { -14563, 10, -4 }, { -2074, 10, -4 }, { 30083, 10, -4 }, { 22987, 10, -4 }, { 49558, 10, -4 }, { 45679, 10, -4 }, { -2314, 10, -3 }, { -20351, 10, -4 }, { 16416, 10, -4 }, { -12872, 10, -4 }, { -47015, 10, -4 }, { -44183, 10, -4 }, { -57617, 10, -4 }, { 26013, 10, -4 }, { -4295, 10, -4 }, { 15379, 10, -4 } }, z { { -16496, 10, -4 }, { -1558, 10, -4 }, { 3405, 10, -4 }, { -2419, 10, -4 }, { 393, 10, -4 }, { 1825, 10, -4 }, { 3072, 10, -4 }, { -5719, 10, -4 }, { 425, 10, -4 }, { 4368, 10, -4 }, { -3587, 10, -4 }, { 323, 10, -3 }, { -225, 10, -3 }, { 1278, 10, -4 }, { 12056, 10, -4 }, { -1118, 10, -3 }, { 10873, 10, -4 }, { -4906, 10, -4 }, { 12081, 10, -4 }, { -11155, 10, -4 }, { 476, 10, -4 }, { 10176, 10, -4 }, { -6015, 10, -4 }, { 1627, 10, -4 }, { 5626, 10, -4 }, { 2638, 10, -4 }, { 14596, 10, -4 }, { -616, 10, -3 }, { 586, 10, -3 }, { -3707, 10, -4 }, { 2299, 10, -4 }, { 21209, 10, -4 }, { -20387, 10, -4 }, { 17283, 10, -4 }, { -10611, 10, -4 }, { 21138, 10, -4 }, { -20195, 10, -4 }, { 495, 10, -4 }, { 16173, 10, -4 }, { -12727, 10, -4 }, { 914, 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 "011A7D8B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 718834, 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 { 30548, 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 18335411366647284307", "10050765 1 17617940237105438681", "10319926 262 18340751729488792592", "10411042 1 17833833055242331354", "1100329 8 18120372322786533315", "11014199 57 17977950416655307464", "11370993 144 17559417909881721122", "12173636 292 18338510850716812796", "12553582 1 17618236434364376886", "12788726 201 18265315373861051411", "13004483 165 17981307195342846722", "13140716 1 18048599518806942433", "13149001 5 17615931806837702887", "133893 2 17469572154578125767", "13540713 4 17465958060433346565", "138480 1 17113818488283316186", "14081887 123 18267291218110218594", "14178342 30 18335132150880698066", "14251757 5 18339940272200493172", "14466204 15 17690554192098770370", "14844126 61 18191579955296740242", "15042514 8 18265058114168249435", "15230672 131 18264778654417905062", "16988056 13 10652660660134891122", "17980427 26 17908692943362185188", "18785283 64 17760369890011234267", "20028762 73 18270972344987128447", "20101258 96 17977955905597170728", "20510252 161 18342176639864290161", "20600515 1 17983313800121615331", "21033648 29 18342731884636275000", "21065198 57 18411980295764245592", "21120745 212 17977119168505940228", "21650355 55 18193555794702592371", "21796203 349 17035035710501043642", "23366157 5 17540543413916065519", "23557571 272 18271534212075833444", "23598288 3 18044389437287109767", "23728640 28 18408605893734952699", "283562 15 18412821374867374697", "3091708 16 9125974526828957603", "3187 122 17476322442723659248", "3298306 158 18053107220450392998", "5265222 85 18193015746248257438", "57527358 35 15695504761926256547", "6700243 42 17623051106210094284", "7364860 26 17619910552670808029", "7808743 9 18409448120454446032", "81228 2 18196919188071732123", "9981440 41 18264488386756416097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47808, 10, -2 }, { 778, 10, -2 }, { 61, 10, -1 }, { 109, 10, -2 }, { 129, 10, -1 }, { 449, 10, -2 }, { 3, 10, -2 }, { -67, 10, -1 }, { -105, 10, -2 }, { -702, 10, -2 }, { -23, 10, -2 }, { 26, 10, -2 }, { 55, 10, -2 }, { 74, 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 { 1065452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2533, 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 { 2, 22, 11, 15, 17, 14, 23, 7, 21, 20, 13, 18, 9, 8, 10, 16, 19, 12, 4, 5, 3, 6, 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 { "39", "1 -0.57", "10 0.55", "11 -0.18", "12 -0.11", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.21", "18 0.21", "19 -0.15", "2 0.33", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.21", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "41 0.15", "5 -0.05", "6 -0.2", "7 -0.15", "8 0.59", "9 0.05" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 cation", "5 2 4 5 6 7 rings", "6 2 6 11 12 13 14 rings", "6 3 17 18 22 23 24 rings", "6 9 15 16 19 20 21 rings" } } }, count { heavy-atom 24, 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 } } }