60193689 -OEChem-05012417483D 81 85 0 1 0 0 0 0 0999 V2000 8.6426 0.0805 -0.8107 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5359 -1.5026 -1.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3993 -1.8451 0.1569 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.2689 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 1.0348 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 5.0083 -1.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 1.4749 -1.8388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 2.1677 1.2014 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4369 -1.6409 -1.8747 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 2.0337 -0.9794 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1114 1.4306 0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8597 1.1730 -1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 2.3280 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 2.8018 -2.2943 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4166 2.1771 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.7317 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 0.6353 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -1.4119 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 0.2773 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5875 -0.7910 1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 -2.7546 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.0167 2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -2.8659 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 3.6250 -1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 2.6729 -3.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 0.9284 1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 3.3159 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 -1.3952 -3.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 -1.0098 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -3.8875 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 0.6125 3.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -4.0546 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 0.4474 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 -0.4177 2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -5.0832 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 0.3957 3.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -5.1633 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0654 -0.1789 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 0.6284 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -0.6241 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 0.1832 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 -0.4432 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 -0.9165 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 3.0385 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 0.4326 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 1.3345 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.1255 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 2.1487 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 3.3659 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 3.3124 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 2.4993 -2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 2.9475 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 1.2292 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.6162 2.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -0.6553 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 3.3966 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 3.4756 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 2.2709 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 2.0233 -4.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 3.6548 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 1.0458 2.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.1052 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 4.2429 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 3.2460 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 3.4227 2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 -2.2464 -3.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 -0.5027 -3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -1.2901 -3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5664 -1.6352 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -3.8411 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 1.2506 4.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -4.1254 -2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 -0.5876 3.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -5.9581 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1248 0.8614 4.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -6.1015 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 5.5002 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -0.3495 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3387 1.1152 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 -1.1140 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4314 0.3292 1.8018 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 80 1 0 0 0 0 41 42 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 M END > 60193689 > 1 > 1 40 14 4 45 42 21 44 20 12 25 2 8 38 39 33 22 17 26 46 23 7 15 5 19 30 35 16 41 10 43 34 32 3 27 36 11 6 13 9 37 31 29 24 18 28 > 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 -0.15 41 -0.15 42 -0.14 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 > 03967B9900000001 > 126.7464 > 50.837 > 10290309 65 18265901259188175510 10305334 12 17489321749871644443 10928967 22 18261664969930072010 11387372 6 18202014221997353210 11607047 403 18190457161653259889 12082328 90 17167866340579691122 12156800 1 16519661234635006937 12608794 3 18341060687354587597 12633046 712 17845086462247339256 12655364 131 14764078809382380188 1361 87 18201714055839298486 13690498 29 18186523219911397960 14114206 34 16226863658294241109 14856354 85 17168147819192135417 14950920 106 17916307327825246282 15392192 29 17917726699380547586 15444296 121 18114186268052438500 15444296 8 17458637743653028691 18603816 31 16917342624242923870 21716022 299 14276880955287166913 22907989 373 13769020893661817731 3383291 50 18262783134716371775 484985 159 17418085546611432671 5080951 261 18271228513483892154 508706 21 18338779213469696118 > 830.55 16.03 5.48 3.61 48.09 3.71 -0.65 5.05 -2.67 -6.32 3.27 -5.59 -1.65 2.71 > 1797.307 > 458.1 > 2 5 10 $$$$