46903299 -OEChem-05032422503D 88 93 0 1 0 0 0 0 0999 V2000 1.6198 1.3895 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -0.7356 1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0549 3.2473 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 0.6191 -0.7817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 3.1769 0.0953 N 0 0 2 0 0 0 0 0 0 0 0 0 2.9021 -2.0951 -1.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 2.4024 -1.4966 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2711 2.1320 -0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3193 1.0900 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 3.4285 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 1.4719 -0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2576 3.1481 -2.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -1.4467 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -0.5202 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 -1.9305 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 0.6397 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -1.4997 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -2.8659 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -0.2856 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -2.9443 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 2.0494 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6744 0.6819 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 3.0171 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 4.2610 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8884 -2.0083 -2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -2.3271 2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -3.6540 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 0.0824 3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -3.7727 -2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 2.2361 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -1.9481 4.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -4.4863 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -0.7429 4.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 -4.5432 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 0.8505 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 2.8984 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 0.1272 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 2.1750 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 0.7894 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 0.0391 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1879 -0.4581 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8288 -0.1874 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3522 -1.1817 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9929 -0.9110 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7546 -1.4081 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2203 3.0467 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 1.5033 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 1.2227 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 0.3376 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 4.2101 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 3.8193 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 2.2908 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 4.1664 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 3.2430 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 2.6169 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.0484 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 1.2999 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6732 1.3693 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 2.3087 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8205 -0.1076 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 1.3502 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 0.2138 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 3.9904 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 2.4761 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 5.2250 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 4.0486 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 4.3670 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -3.0188 -2.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -1.4063 -3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 -1.5744 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -3.2687 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -3.6201 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 1.0190 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -3.8214 -3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -2.5911 4.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -5.0942 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -0.4444 5.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 -5.1960 -3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 3.5915 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 0.3184 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 3.9774 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -0.9530 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2226 2.7068 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 -0.2907 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2467 0.1930 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9453 -1.5688 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3064 -1.0875 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6610 -1.9715 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 79 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 30 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 31 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 75 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 80 1 0 0 0 0 36 38 2 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 39 1 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 84 1 0 0 0 0 42 44 2 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 45 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 M END > 46903299 > 1 > 1 6 37 44 15 20 8 46 11 3 33 48 26 42 17 31 50 28 29 36 47 22 2 32 49 14 23 34 27 35 4 39 41 43 45 21 25 19 16 10 9 18 13 38 7 12 40 5 24 30 > 57 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.66 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.15 5 -0.81 6 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.4 8 0.28 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 9 0.3 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 26 28 31 33 rings 6 18 20 27 29 32 34 rings 6 30 35 36 37 38 39 rings 6 40 41 42 43 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBB00300000001 > 148.9333 > 55.913 > 10985338 15 17844788456099151314 11421498 54 17774727446069977472 11578080 2 17629177568015156962 12156800 1 17767647876089034432 12633046 712 16986027882937683689 13383661 66 17200533822234785935 14068700 686 18337389336199264556 15001296 14 18335703909806730311 150020 26 17628350468619418295 15219462 58 16985727728884335353 15297060 5 18060415854301824726 15320295 40 13262391185078067909 15347590 135 17917428760840429897 15392192 104 18272369820213833403 15484559 13 17678188293743159437 15538507 32 18270120257303116796 15721738 202 18272656709867424457 17909252 39 18125733287779786132 19319366 153 17894904178491416075 21133410 62 17968922159492777023 21133410 90 17560243660151320464 21716022 299 17201376082833514606 25222932 49 17967527948451584363 4461854 278 18341901839551788951 57527452 28 17846790598180494124 6086070 43 7925617935016680541 > 893.53 17.08 5.66 3.36 40.84 1.1 3.6 -1.13 -0.53 -2.53 -3.16 -3.64 2.53 0.35 > 1947.537 > 487 > 2 5 10 $$$$