PC-Compounds ::= { { id { id cid 59680344 }, 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, 50, 51 }, element { o, o, o, o, n, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 23, 28, 24, 29, 25, 30, 17, 11, 12, 16, 9, 11, 10, 17, 33, 9, 10, 13, 12, 15, 18, 31, 19, 32, 17, 21, 22, 20, 34, 26, 35, 27, 36, 20, 37, 40, 24, 38, 23, 39, 25, 25, 27, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, 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, 50, 51 }, conformers { { x { { 2484, 10, -3 }, { 54467, 10, -4 }, { 49973, 10, -4 }, { 11162, 10, -4 }, { -33969, 10, -4 }, { -23959, 10, -4 }, { -475, 10, -3 }, { -29102, 10, -4 }, { -29646, 10, -4 }, { -16926, 10, -4 }, { -26643, 10, -4 }, { -35874, 10, -4 }, { -41071, 10, -4 }, { 19163, 10, -4 }, { -16717, 10, -4 }, { -3819, 10, -3 }, { 8144, 10, -4 }, { -2341, 10, -3 }, { -40863, 10, -4 }, { -28687, 10, -4 }, { 31813, 10, -4 }, { 16865, 10, -4 }, { 27213, 10, -4 }, { 4216, 10, -3 }, { 3986, 10, -3 }, { -35114, 10, -4 }, { -27465, 10, -4 }, { 11638, 10, -4 }, { 63604, 10, -4 }, { 51486, 10, -4 }, { -41315, 10, -4 }, { -50683, 10, -4 }, { -5606, 10, -4 }, { -7796, 10, -4 }, { -43848, 10, -4 }, { -17705, 10, -4 }, { -50182, 10, -4 }, { 33723, 10, -4 }, { 7113, 10, -4 }, { -28542, 10, -4 }, { -38161, 10, -4 }, { -25099, 10, -4 }, { 9051, 10, -4 }, { 4252, 10, -4 }, { 11522, 10, -4 }, { 59617, 10, -4 }, { 65676, 10, -4 }, { 72962, 10, -4 }, { 59921, 10, -4 }, { 5361, 10, -3 }, { 42485, 10, -4 } }, y { { 23529, 10, -4 }, { -9054, 10, -4 }, { 1657, 10, -3 }, { -33108, 10, -4 }, { 19096, 10, -4 }, { 5713, 10, -4 }, { -15903, 10, -4 }, { -16018, 10, -4 }, { -1744, 10, -4 }, { -2279, 10, -3 }, { 18243, 10, -4 }, { 6261, 10, -4 }, { -23179, 10, -4 }, { -11281, 10, -4 }, { -36725, 10, -4 }, { 31123, 10, -4 }, { -21256, 10, -4 }, { 30507, 10, -4 }, { -37115, 10, -4 }, { -43888, 10, -4 }, { -14821, 10, -4 }, { 1615, 10, -4 }, { 10968, 10, -4 }, { -5468, 10, -4 }, { 7425, 10, -4 }, { 42631, 10, -4 }, { 4218, 10, -3 }, { 26332, 10, -4 }, { -14518, 10, -4 }, { 24673, 10, -4 }, { 4086, 10, -4 }, { -18116, 10, -4 }, { -5857, 10, -4 }, { -42789, 10, -4 }, { 30738, 10, -4 }, { 30294, 10, -4 }, { -42694, 10, -4 }, { -24822, 10, -4 }, { 3947, 10, -4 }, { -54741, 10, -4 }, { 52248, 10, -4 }, { 5161, 10, -3 }, { 20295, 10, -4 }, { 25442, 10, -4 }, { 36794, 10, -4 }, { -23775, 10, -4 }, { -7294, 10, -4 }, { -16799, 10, -4 }, { 31441, 10, -4 }, { 18471, 10, -4 }, { 30657, 10, -4 } }, z { { -107, 10, -2 }, { 8116, 10, -4 }, { -1399, 10, -4 }, { -1912, 10, -4 }, { -3645, 10, -4 }, { 1122, 10, -3 }, { -1, 10, -2 }, { 592, 10, -4 }, { 1206, 10, -4 }, { -44, 10, -4 }, { 8164, 10, -4 }, { -808, 10, -3 }, { 641, 10, -4 }, { -1095, 10, -4 }, { -632, 10, -4 }, { -9241, 10, -4 }, { -998, 10, -4 }, { 14682, 10, -4 }, { 53, 10, -4 }, { -584, 10, -4 }, { 3601, 10, -4 }, { -589, 10, -3 }, { -599, 10, -3 }, { 3502, 10, -4 }, { -1293, 10, -4 }, { -3041, 10, -4 }, { 932, 10, -3 }, { -15313, 10, -4 }, { -1375, 10, -4 }, { 10235, 10, -4 }, { -17179, 10, -4 }, { 118, 10, -3 }, { 1036, 10, -4 }, { -1074, 10, -4 }, { -1847, 10, -3 }, { 23899, 10, -4 }, { 105, 10, -4 }, { 742, 10, -3 }, { -9965, 10, -4 }, { -1023, 10, -4 }, { -6984, 10, -4 }, { 14128, 10, -4 }, { -24079, 10, -4 }, { -7272, 10, -4 }, { -18546, 10, -4 }, { -5645, 10, -4 }, { -9333, 10, -4 }, { 3799, 10, -4 }, { 8621, 10, -4 }, { 19001, 10, -4 }, { 11963, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "038EA65800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1211194, 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 { 50872, 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 { "10050765 1 18410855478505581600", "100830 39 18340203107319826040", "10439779 11 18267009579945843216", "10670039 82 18193855940498491668", "10937287 8 18123470471549053089", "11014199 57 18335707207740148566", "11370993 70 18267300920104190905", "11513181 2 17843114797222280559", "12107183 9 18046615712643444738", "12788726 201 18120672458842198935", "12978246 48 18337116665830897233", "1361 2 18048029667601309981", "138480 1 16609136007357574507", "14363568 33 16899071764640838707", "14394314 77 18123196963874125585", "15003188 8 18118961382421117984", "15320467 1 18338797801734971800", "15400415 2 18050285865140447764", "15420108 30 18120367653466291619", "17844677 252 18410579522082363570", "20642791 105 18409441471543638075", "21033650 10 18190485872919095702", "3117164 225 18265602205315919914", "350125 39 18337675337806922454", "4144715 1 18408892828470015554", "463206 1 17831305260972123331", "469060 322 18123486122272905835", "474 4 17546725955336180361", "550186 7 18129111176600168756", "6328613 192 18334022671029525684", "6523845 18 17766034643080208777", "653340 110 18339637953467933056", "9981440 41 18193556671461399339" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57897, 10, -2 }, { 1157, 10, -2 }, { 638, 10, -2 }, { 103, 10, -2 }, { 1548, 10, -2 }, { 46, 10, -2 }, { 2, 10, -2 }, { 13, 10, -1 }, { 97, 10, -2 }, { -879, 10, -2 }, { 2, 10, -1 }, { -7, 10, -2 }, { 92, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1275194, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3133, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 17, 52, 27, 51, 47, 10, 32, 43, 22, 30, 3, 16, 21, 33, 18, 9, 31, 48, 5, 38, 34, 19, 14, 13, 20, 15, 1, 49, 8, 44, 35, 45, 29, 23, 26, 28, 50, 11, 41, 4, 25, 40, 36, 39, 24, 37, 46, 12, 7, 42, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.36", "10 0.12", "11 0.14", "12 -0.3", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.18", "17 0.54", "18 -0.11", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 0.08", "26 -0.15", "27 -0.15", "28 0.28", "29 0.28", "3 -0.36", "30 0.28", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 0.33", "6 -0.57", "7 -0.55", "8 0.05", "9 0.17" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 5 6 11 cation", "5 5 6 9 11 12 rings", "6 14 21 22 23 24 25 rings", "6 5 11 16 18 26 27 rings", "6 8 10 13 15 19 20 rings" } } }, count { heavy-atom 30, 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 } } }