2136883 -OEChem-03292403433D 54 58 0 0 0 0 0 0 0999 V2000 3.2092 -3.4228 1.4602 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 0.9872 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 3.3759 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -0.5107 0.8613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 2.9721 -0.7592 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 2.7107 -0.7392 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.4469 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 1.6790 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 0.8827 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.9151 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -0.2379 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -1.7637 1.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 1.5023 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 0.2477 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 2.6580 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -2.8030 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 1.2250 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 2.4247 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 0.8809 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -3.5835 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 -2.9690 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -0.5104 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 1.6691 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4226 -0.3095 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3009 -1.1030 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2910 1.0767 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 -4.5465 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -3.9320 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -4.7206 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 0.3546 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7627 -0.9432 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 4.3473 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -1.0162 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -2.1560 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -1.6303 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 -0.6674 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 3.5951 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -2.4038 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -1.1596 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 2.7507 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3925 -2.1831 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1570 1.7053 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -5.1605 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 -4.0726 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -5.4713 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7631 0.9679 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 -0.6376 -0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8502 0.2403 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9348 -1.1874 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5609 -0.2749 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8408 -1.8620 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 5.0294 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 3.8659 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 4.9249 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 2136883 > 0.8 > 1 20 17 16 5 24 25 6 13 23 26 19 15 2 18 14 9 7 21 8 22 12 4 3 11 10 > 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.14 32 0.28 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 27 28 29 rings 6 19 22 23 24 25 26 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B3300000001 > 142.8434 > 52.09 > 10050765 1 18264769853681586437 10190206 1 18053088811867037286 10906281 52 18041296429927621025 11014199 57 17836648526415737688 11135926 11 18410847790049827157 11181472 205 18342178805599023537 11421498 54 17989495095516048233 11445158 3 17606400110572137813 11488393 25 18339093574652497610 11621639 148 18340481159429583354 11719270 70 18411132563223914593 11963148 33 18261948643983298707 12788726 201 17617926372464833866 1361 2 18337110175897864409 13692114 37 18196642111215730211 14028597 1 17632029588949445057 14790565 3 18267021841671784597 14863182 85 18408327682943468831 15274700 242 18047729771271833962 15927050 60 18268710696243786566 16728300 4 17679553703154520768 17492 89 18265610984054609379 17909252 39 18197502822387502778 18365409 1 17837209642866640503 18681886 176 18336823199448317312 1979834 28 18270950263605387283 20028762 73 18412544344517073332 20771845 140 18202556302577939795 21197605 99 18262804094035976523 21344244 181 18129399218618778630 21344244 246 18269847428327434998 21521721 280 18268998759547491641 2260408 40 17486770779668361011 23559900 14 18121208789068562069 23929065 36 17262421316611433360 3411729 13 18409167710159769091 38695281 34 18340769337815741607 4017518 198 18270130131869890862 4280585 95 17688582763091931098 4461854 278 18051430749166534667 46194498 28 18266739074173726951 5265222 85 18265063611995628452 5776283 40 18267886007178542548 59755656 215 18260552212084649027 6669772 16 18342464780930470214 6700243 42 16692192089334491294 9658208 31 17983292913796304288 > 624.59 13.49 6.21 1.05 22.12 5.63 -0.01 -5.61 1.05 -9.3 -1.87 -0.56 0.84 0.1 > 1389.273 > 337.3 > 2 5 10 $$$$