60185743 -OEChem-04232406203D 82 86 0 1 0 0 0 0 0999 V2000 0.2976 -1.4673 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 2.2674 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 0.8852 4.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -1.7525 0.8131 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 -3.4293 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6860 1.3009 0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 0.1729 1.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 2.2373 1.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -3.7471 0.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 -1.9812 0.4334 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0984 -2.5400 -0.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2005 -0.9391 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -0.0796 2.0604 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2379 -3.2604 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 -3.1221 0.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 1.6413 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 1.4034 0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 1.4190 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 1.9334 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.2966 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 0.7971 -2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 2.4264 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -0.4750 -2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 0.9485 3.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -0.0694 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 2.6648 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 2.0373 -1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 1.4994 -2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 3.0026 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -1.0048 -3.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 -5.1023 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -3.0189 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 2.6108 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 3.0838 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 0.9512 -3.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -0.3009 -4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -0.9830 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 -0.6572 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 -0.5413 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 0.1103 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9751 0.2262 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5503 0.5520 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2206 1.5971 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -1.4835 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 -3.2474 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -0.5177 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2589 -1.3982 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -1.0655 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -2.5781 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -4.1038 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 -3.9071 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -2.7735 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -3.5773 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 -0.7797 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -2.2747 -2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 0.7084 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 1.9786 2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7485 0.9296 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -0.6956 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 -0.4656 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 1.9633 3.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 2.6786 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 3.6755 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 1.6759 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 2.4844 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9406 3.3762 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.9801 -4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 -5.1478 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -5.3763 -0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -5.8095 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 2.6864 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 3.5242 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 1.5031 -3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -0.7299 -4.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 1.5317 4.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 -0.9775 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -0.7919 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 0.3312 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 0.5679 2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 2.2048 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5295 0.6876 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 2.1990 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 75 1 0 0 0 0 4 32 1 0 0 0 0 4 37 1 0 0 0 0 5 32 2 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 27 2 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 30 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 35 1 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 36 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 M END > 60185743 > 1.2 > 1 2 37 28 6 46 22 35 57 33 11 10 24 38 25 21 31 55 30 19 5 15 54 42 3 49 41 51 52 17 58 47 44 45 23 20 43 34 39 7 53 36 8 13 27 48 26 14 29 56 4 50 32 40 18 9 16 12 > 52 1 -0.56 11 0.28 12 0.3 13 0.3 14 0.3 16 -0.24 17 0.71 18 -0.05 2 -0.57 20 0.42 21 0.05 22 -0.15 23 -0.14 24 0.28 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.3 32 0.78 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.15 42 0.08 43 0.28 5 -0.57 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 8 0.05 9 -0.66 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 8 cation 5 8 16 18 19 22 rings 6 19 22 27 29 33 34 rings 6 21 23 28 30 35 36 rings 6 37 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C8F00000001 > 141.2408 > 55.913 > 10032420 55 17627545694210210276 11093857 51 18191606184672832719 11135609 12 17604148129910798197 11421498 54 16518512549061300878 11513181 2 18198604571793921774 11578080 2 16629976528322798870 12156800 1 18337684078830040454 12422481 6 18261944198089883793 12633046 712 16516532273734648035 12633257 1 18340762745183289609 13165054 342 18189899906172702908 133893 2 16009041600655189550 15968369 153 18127415549957621457 20764821 26 18261666056540622583 22223350 30 18339378442769773515 24941158 1 16629680618098006732 3052486 1 18191037891547356078 392239 28 18126822950794598130 513532 50 17846786191106490367 > 834.76 11.05 4.64 3.67 13.66 4.59 -1.25 -3.21 3.82 1.78 0.06 -6.53 -1.41 0.43 > 1803.238 > 458.8 > 2 5 10 $$$$