60188423 -OEChem-05072417163D 81 85 0 1 0 0 0 0 0999 V2000 6.8578 -1.8795 -1.5759 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 -2.5940 -1.2064 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 -0.8156 -2.4071 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 1.4393 0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 0.9239 -1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 4.8156 -2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 1.2675 -2.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 2.3793 1.2045 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 -1.8262 -1.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 1.9465 -1.0815 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3437 1.5385 0.4181 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4754 0.9643 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.5585 1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 2.5203 -2.6578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7802 2.0115 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 -0.8066 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 0.5039 -1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -1.3224 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 0.5911 1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 -0.5492 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 -2.6764 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 0.3646 2.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -2.9614 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 3.4876 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 2.2395 -3.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 1.2353 2.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 3.5923 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -1.7704 -3.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 -0.7284 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -3.6884 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 1.1025 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 -4.2095 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 0.6816 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 0.0063 2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -4.9414 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 0.9236 3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -5.1959 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -0.1045 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 0.9546 2.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 -0.6174 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 0.4415 1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 -0.3443 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5927 -1.4584 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 2.9498 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 0.5387 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 0.9866 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2861 -0.0440 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 2.5187 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 3.5610 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 2.9741 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 2.1927 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 2.8422 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 1.0740 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7351 1.0499 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -0.3720 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 3.2866 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 3.4629 -0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 1.8798 -3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 1.4916 -4.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 3.1530 -4.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 1.4962 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 0.4024 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9105 4.4464 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2985 3.4994 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0165 3.8410 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 -2.6888 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -0.9283 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 -1.6902 -3.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 -1.4341 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 -3.5054 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 1.8237 3.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 -4.4159 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4605 -0.1339 2.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 -5.7235 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 1.5001 4.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -6.1760 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 5.4028 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -0.3409 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 1.5657 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 0.6543 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6657 -0.7341 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 24 1 0 0 0 0 6 77 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 9 28 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 13 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 48 1 0 0 0 0 13 49 1 0 0 0 0 14 24 1 0 0 0 0 14 25 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 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 29 2 0 0 0 0 21 23 1 0 0 0 0 21 30 2 0 0 0 0 22 31 2 0 0 0 0 23 32 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 33 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 1 0 0 0 0 31 71 1 0 0 0 0 32 37 1 0 0 0 0 32 72 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 78 1 0 0 0 0 39 41 2 0 0 0 0 39 79 1 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60188423 > 1 > 1 8 2 83 49 28 77 53 39 85 84 60 14 65 52 21 68 59 67 47 37 64 17 69 38 44 30 5 78 9 56 13 50 15 46 4 27 26 71 24 36 72 43 35 23 58 6 79 51 66 32 82 41 11 48 25 22 3 81 54 29 42 55 34 76 70 75 73 19 62 61 20 31 80 10 45 33 18 40 16 63 7 57 12 74 > 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396670700000001 > 126.5318 > 50.837 > 10290309 65 18263930930145910854 10305334 12 17559693762540403011 10928967 22 18187078490600464290 11387372 6 18129678421674223450 11578080 2 17904775380223810185 12128747 34 17632309964203738802 12156800 1 16157681098759645977 12608794 3 18410581703709004429 13135754 10 17530685373145569641 1361 87 18200879479391002702 14020679 6 17630348371024486722 14114206 34 15792827049377907349 15274700 34 17202214100121100111 15361156 5 18268130119797258964 17974551 9 17632302327656707226 20764821 26 17979048528266858794 21857420 4 10192067061499030375 22907989 373 13263492934884958955 3383291 50 18188475935487694751 3886686 26 18271823348794704483 5080951 261 18268408283370008834 508706 21 18336249228756234750 > 830.55 13.27 5.57 3.89 27.25 4.35 0.3 2.4 -4.83 -4.37 2.5 -3.88 -2.38 3.47 > 1797.287 > 458.1 > 2 5 10 $$$$