PC-Compounds ::= { { id { id cid 56588856 }, 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, 52, 53, 54, 55, 56, 57, 58, 59 }, element { o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35 }, aid2 { 16, 23, 30, 24, 33, 25, 34, 22, 25, 13, 16, 19, 12, 15, 22, 10, 12, 14, 11, 16, 13, 18, 17, 36, 37, 15, 20, 21, 18, 25, 38, 23, 39, 40, 24, 41, 26, 42, 27, 43, 44, 26, 45, 28, 29, 31, 46, 32, 47, 48, 49, 50, 35, 51, 35, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { -37287, 10, -4 }, { -58267, 10, -4 }, { -8603, 10, -4 }, { 13291, 10, -4 }, { 30542, 10, -4 }, { 21198, 10, -4 }, { -43165, 10, -4 }, { 14313, 10, -4 }, { -8359, 10, -4 }, { -20847, 10, -4 }, { -22033, 10, -4 }, { 2958, 10, -4 }, { -3633, 10, -3 }, { -3639, 10, -4 }, { 10356, 10, -4 }, { -34471, 10, -4 }, { 1722, 10, -4 }, { -10895, 10, -4 }, { -57616, 10, -4 }, { -9924, 10, -4 }, { 17992, 10, -4 }, { 27703, 10, -4 }, { -63149, 10, -4 }, { -2342, 10, -4 }, { 12928, 10, -4 }, { 11473, 10, -4 }, { 38482, 10, -4 }, { 35458, 10, -4 }, { 51699, 10, -4 }, { -63227, 10, -4 }, { 45653, 10, -4 }, { 61893, 10, -4 }, { -308, 10, -4 }, { 23931, 10, -4 }, { 5887, 10, -3 }, { -38901, 10, -4 }, { -39053, 10, -4 }, { -12038, 10, -4 }, { -6041, 10, -3 }, { -61655, 10, -4 }, { -20715, 10, -4 }, { 28832, 10, -4 }, { -74096, 10, -4 }, { -60116, 10, -4 }, { 17916, 10, -4 }, { 25242, 10, -4 }, { 54254, 10, -4 }, { -59178, 10, -4 }, { -74149, 10, -4 }, { -59985, 10, -4 }, { 43302, 10, -4 }, { 72184, 10, -4 }, { -6933, 10, -4 }, { 6105, 10, -4 }, { 5411, 10, -4 }, { 23284, 10, -4 }, { 33596, 10, -4 }, { 22875, 10, -4 }, { 66808, 10, -4 } }, y { { -11653, 10, -4 }, { -2773, 10, -4 }, { -50801, 10, -4 }, { 40707, 10, -4 }, { 11192, 10, -4 }, { 29227, 10, -4 }, { 10953, 10, -4 }, { -496, 10, -4 }, { -794, 10, -4 }, { 5666, 10, -4 }, { 19568, 10, -4 }, { 756, 10, -3 }, { 23721, 10, -4 }, { -14292, 10, -4 }, { -13881, 10, -4 }, { 129, 10, -4 }, { 21624, 10, -4 }, { 27582, 10, -4 }, { 10143, 10, -4 }, { -26974, 10, -4 }, { -2574, 10, -3 }, { 3994, 10, -4 }, { 9095, 10, -4 }, { -38707, 10, -4 }, { 30555, 10, -4 }, { -38076, 10, -4 }, { 997, 10, -4 }, { -1035, 10, -4 }, { 182, 10, -4 }, { -4234, 10, -4 }, { -3883, 10, -4 }, { -2666, 10, -4 }, { -62399, 10, -4 }, { 50205, 10, -4 }, { -4698, 10, -4 }, { 28522, 10, -4 }, { 2996, 10, -3 }, { 38309, 10, -4 }, { 1157, 10, -4 }, { 18886, 10, -4 }, { -27867, 10, -4 }, { -25384, 10, -4 }, { 8755, 10, -4 }, { 1779, 10, -3 }, { -46798, 10, -4 }, { -372, 10, -4 }, { 1673, 10, -4 }, { -13486, 10, -4 }, { -4907, 10, -4 }, { 4139, 10, -4 }, { -545, 10, -3 }, { -3315, 10, -4 }, { -71115, 10, -4 }, { -63077, 10, -4 }, { -62942, 10, -4 }, { 55342, 10, -4 }, { 45191, 10, -4 }, { 57572, 10, -4 }, { -6915, 10, -4 } }, z { { -5811, 10, -4 }, { 16433, 10, -4 }, { -5234, 10, -4 }, { -10035, 10, -4 }, { -16328, 10, -4 }, { 8284, 10, -4 }, { -3775, 10, -4 }, { -5764, 10, -4 }, { -4844, 10, -4 }, { -4364, 10, -4 }, { -3261, 10, -4 }, { -4687, 10, -4 }, { -2802, 10, -4 }, { -5148, 10, -4 }, { -5457, 10, -4 }, { -4744, 10, -4 }, { -3178, 10, -4 }, { -2542, 10, -4 }, { -3781, 10, -4 }, { -5023, 10, -4 }, { -5978, 10, -4 }, { -6801, 10, -4 }, { 10314, 10, -4 }, { -5369, 10, -4 }, { -856, 10, -4 }, { -5874, 10, -4 }, { 2813, 10, -4 }, { 16277, 10, -4 }, { -1567, 10, -4 }, { 29669, 10, -4 }, { 25363, 10, -4 }, { 7516, 10, -4 }, { -5636, 10, -4 }, { -8792, 10, -4 }, { 20982, 10, -4 }, { 6679, 10, -4 }, { -11361, 10, -4 }, { -1241, 10, -4 }, { -94, 10, -2 }, { -8984, 10, -4 }, { -4601, 10, -4 }, { -65, 10, -2 }, { 9909, 10, -4 }, { 16263, 10, -4 }, { -6241, 10, -4 }, { 19923, 10, -4 }, { -12026, 10, -4 }, { 33857, 10, -4 }, { 29624, 10, -4 }, { 35925, 10, -4 }, { 3585, 10, -3 }, { 4106, 10, -4 }, { -5448, 10, -4 }, { 3218, 10, -4 }, { -14963, 10, -4 }, { 845, 10, -4 }, { -9859, 10, -4 }, { -16798, 10, -4 }, { 28054, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7A3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1251296, 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 { 50999, 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 { "10074138 170 18123438774569836970", "10162869 55 18341604920647888693", "1100329 8 18339636862366482692", "11445158 3 18040434420973943357", "11646440 116 18202284684308671528", "11719270 70 18337949000607016759", "12035758 1 18412821395809539576", "12788726 201 16678095821758389228", "12839892 36 18265318535003979618", "13140716 1 18268708483950312093", "13540713 4 17904201434726940693", "13540713 5 18053376879813654469", "13692114 37 18340479088928149187", "13726171 33 18052557744220907052", "14020679 6 17967810595706629538", "14028597 1 17560521677463288099", "14466204 15 18338509738220406801", "14790565 3 18195261116285065957", "14863182 85 18337962173082056710", "14955137 171 18336267860039358836", "15420108 30 17547888551058959283", "15815584 197 18197786505008818703", "15927050 60 17976827811073485228", "15968369 26 18117282458604796143", "16112460 7 18198346341216393289", "16728300 4 17534879928321828010", "16994733 274 15554156013155631162", "17913733 40 18272376334877517627", "19611394 137 18113912562496668154", "20028762 73 18201147849826478791", "20600515 1 18343294899536126484", "21033648 29 18058709386849248800", "21781051 124 18188790365807041410", "21814621 53 15769232595456705295", "22149856 69 18195549029923811561", "22223350 30 18128244786853993466", "22311459 1 18339074900820418773", "22956985 138 17759518872544647418", "23558518 356 17975401731649107334", "23559900 14 18272656800742473268", "3178227 256 18337402599057520721", "392239 28 17846204553808490801", "465052 167 17894634738218985296", "469060 322 18268720419501560672", "5104073 3 18269840985723081577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67511, 10, -2 }, { 122, 10, -1 }, { 624, 10, -2 }, { 165, 10, -2 }, { 785, 10, -2 }, { 613, 10, -2 }, { 161, 10, -2 }, { -304, 10, -2 }, { 939, 10, -2 }, { -164, 10, -2 }, { -3, 10, 0 }, { 1, 10, -1 }, { 1, 10, -1 }, { -11, 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 { 1500052, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3657, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 20, 24, 3, 19, 13, 22, 11, 14, 6, 5, 12, 9, 7, 4, 17, 10, 16, 21, 23, 2, 18, 15 } } } } }, 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 -0.57", "10 0.09", "11 -0.14", "12 -0.15", "13 0.44", "15 -0.15", "16 0.54", "17 0.09", "18 -0.15", "19 0.3", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.49", "23 0.28", "24 0.08", "25 0.63", "26 -0.15", "27 0.09", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 -0.15", "32 -0.15", "33 0.28", "34 0.28", "35 -0.15", "38 0.15", "4 -0.43", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "59 0.15", "6 -0.57", "7 -0.66", "8 0.29" } }, { 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 { 84, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 10 11 13 16 rings", "5 8 9 12 14 15 rings", "6 14 15 20 21 24 26 rings", "6 27 28 29 31 32 35 rings", "6 9 10 11 12 17 18 rings" } } }, count { heavy-atom 35, 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 } } }