50944081 -OEChem-04192413223D 64 68 0 0 0 0 0 0 0999 V2000 -5.5138 -2.0837 -0.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -0.7689 2.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -3.7300 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 0.1548 -0.7642 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -2.2499 0.7927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -0.2073 1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4104 2.8476 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 2.1142 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 1.8615 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7332 1.0594 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 0.8184 -1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 -1.2239 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -1.7115 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -3.1344 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -2.6366 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 -0.5343 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -1.0526 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 -1.7358 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 1.0541 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -2.0034 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 -1.8825 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -2.6654 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.4658 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8926 -2.3450 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 2.2289 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 0.3212 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 -2.0786 -1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4232 -0.0182 -1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 -1.2181 -2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 3.2583 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 2.2925 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 4.3511 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 3.3854 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 4.4148 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 5.5839 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 3.4590 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7314 3.5314 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 1.6308 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 2.8341 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4057 2.4006 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8437 1.3582 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 1.5449 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 0.5724 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8573 0.0680 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8578 1.2832 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -3.2094 2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -4.1517 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 1.1565 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 1.0334 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -1.8749 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -1.6569 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -2.6945 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 -2.4724 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 1.2460 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0754 -3.0125 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2201 0.6523 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -1.4849 -3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 3.2422 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 1.5060 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 5.1489 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 3.4230 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 5.3973 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 5.7771 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 6.4952 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 26 2 0 0 0 0 18 22 1 0 0 0 0 18 27 2 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 50944081 > 1 > 1 83 78 27 84 76 49 67 34 47 92 69 72 4 41 79 60 8 95 86 64 48 101 90 24 96 74 26 42 58 51 71 50 77 25 46 20 23 66 81 40 39 98 68 38 100 94 89 43 31 54 97 63 30 14 53 73 19 17 75 93 28 44 45 29 99 2 15 87 33 59 80 82 7 61 57 32 62 22 16 85 18 70 13 10 91 52 6 36 9 56 21 3 12 37 88 11 35 5 55 65 > 44 1 -0.57 10 0.3 11 0.3 12 0.54 13 0.09 14 0.44 15 -0.14 16 0.12 17 0.69 18 0.09 19 0.44 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.14 35 0.14 4 -0.66 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 13 15 20 21 23 24 rings 6 16 18 26 27 28 29 rings 6 25 30 31 32 33 34 rings 6 4 7 8 9 10 11 rings 6 5 6 16 17 18 22 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0309585100000001 > 97.3362 > 40.624 > 10256941 240 15686709046191505224 10439779 11 18193817440005416608 10483366 6 18339652131608281126 10675989 125 18263649468328122730 11445158 3 17550436055139823210 11513181 2 18054227914745596638 12107698 1 18343581880301993751 12422481 6 17982427590045739024 12788726 201 17975421213520483354 13944108 23 18263077708832171221 14289585 56 17977117768468161361 14537116 161 18268702819568957149 15001296 14 18336817659278018065 15082195 135 18340186537251641343 15210252 30 18261398840902852804 15238133 3 18261382317905514122 15975801 100 17240473672893163332 16067689 134 17909270175005998901 16988056 13 18413107294818972772 16992828 155 16175104478977160917 17977149 70 18197500619232582712 19319366 153 17531525369631773074 20764821 26 17543618743644591833 20771845 165 16752430487545849060 21857420 4 18410295787852531756 21860390 5 18342450478336121742 21987440 362 18046907366655970692 23559900 14 18343858931520294433 354706 35 17474929396093390413 3552219 110 17098025293443245202 4066623 53 18124311610818979270 4173938 77 18408892836938513757 437795 70 18271255906257272052 46194498 28 18198631127465643934 5081480 168 18056226715294870950 508180 173 18341620295496438050 513532 50 18201991115067701034 53794403 172 18262518229518306053 5776283 40 18264783219245174868 > 687.73 12.9 6.46 1.73 15.02 7.57 -0.22 1.91 6.05 -2.47 0.65 -1.39 -0.76 1.38 > 1502.742 > 369.1 > 2 5 10 $$$$