60187556 -OEChem-04192423023D 81 85 0 1 0 0 0 0 0999 V2000 -7.1154 1.8334 -1.2365 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9964 2.2998 -1.0947 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 0.5266 -2.1620 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -0.5593 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -1.2500 -0.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 -4.1613 1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 -2.2813 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 -1.4348 -0.6896 N 0 0 1 0 0 0 0 0 0 0 0 0 3.0985 0.1945 1.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 -2.4496 0.0949 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5303 -1.1244 -0.5466 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2460 -2.2375 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 -1.3458 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 -3.5683 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1139 -3.0829 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.0620 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -1.1814 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 1.3345 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 0.8487 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 1.6120 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 2.2450 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 1.3777 -2.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 1.5000 2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 -4.0407 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -3.4582 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -0.1042 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 -2.0996 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -0.8638 2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 2.1222 -1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 3.6331 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -0.1738 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 1.6369 -3.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.0717 3.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 2.3829 -3.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 4.2192 2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 2.1368 -4.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 3.4482 3.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 0.4796 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -0.9051 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9453 0.4015 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 1.2685 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 -0.9831 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8996 -0.3298 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -3.1632 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 -0.4299 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -1.2940 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 -3.0196 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -2.2746 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -0.5743 -2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -4.3043 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -3.4747 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -3.9423 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 -2.3701 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 1.3591 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 1.0674 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 -5.0300 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0393 -3.3772 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -2.9509 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -2.9409 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 -4.4630 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 0.3957 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 0.5373 -1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 -3.0953 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -1.5407 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 -2.2768 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.2173 3.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -1.6747 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 -0.4605 3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 2.3122 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 4.2480 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 1.4540 -4.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8817 1.4789 4.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 2.7735 -3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 5.2881 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 2.3352 -5.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 3.9229 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 -4.4837 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -1.4133 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8714 0.9019 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -1.5510 3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7786 -0.3904 2.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 41 1 0 0 0 0 3 41 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 32 2 0 0 0 0 23 33 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 31 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 38 1 0 0 0 0 31 39 2 0 0 0 0 32 36 1 0 0 0 0 32 71 1 0 0 0 0 33 37 1 0 0 0 0 33 72 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 2 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 43 1 0 0 0 0 40 79 1 0 0 0 0 42 43 2 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 60187556 > 1 > 1 6 16 41 22 18 35 4 30 28 32 26 42 29 21 8 7 34 12 23 2 38 39 43 3 13 14 37 19 15 24 33 36 17 20 40 5 11 31 10 25 27 9 > 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 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.14 39 -0.15 4 -0.56 40 -0.15 41 1.16 42 -0.15 43 -0.15 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 32 34 36 rings 6 21 23 30 33 35 37 rings 6 31 38 39 40 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039663A400000001 > 129.7845 > 50.837 > 11331351 85 17984422936808726886 12047536 79 16805316705052396437 12422481 6 17823951533937440549 14950920 106 16081633570218984369 150020 26 18336265635161572471 15297060 5 18191598651532044012 15392192 104 17825695458922957795 16708801 149 18040425578427875997 18365409 1 17049103467809757720 21987440 362 18195239152059768664 23559900 14 17895480224538600991 3411729 13 17386866056312031822 3552219 110 18267594495001131270 513532 50 16630533929347037920 5223283 242 16699808655318509365 5951187 136 17418102047806984272 6086070 43 17631749264665370438 6823239 73 17676492696362067887 > 830.55 14.49 5.02 4.11 35.46 1.73 -0.99 -3.69 1.22 -7.96 2.43 -4.09 -3.71 0.79 > 1801.041 > 456.6 > 2 5 10 $$$$