44492865 -OEChem-05032418503D 80 83 0 1 0 0 0 0 0999 V2000 -0.5926 -2.6940 10.7696 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 0.4297 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 3.8746 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2837 4.7404 -1.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 -1.5440 4.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 -1.9629 -4.0980 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2033 2.9346 -1.7094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 0.6174 3.7587 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.0634 5.9701 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -2.7745 -6.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -3.4569 -7.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 -1.4648 -6.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 -2.5202 -5.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 -3.6735 -8.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -1.6850 -7.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 -2.3711 -9.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 -0.2223 -2.3851 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1878 -1.2397 -3.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 0.8264 -3.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0401 1.8331 -2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 -3.0305 -3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.5236 -4.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 4.2113 -2.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1302 0.4760 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 2.9069 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 1.6587 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 5.2443 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 4.6967 -2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -0.6547 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 1.7069 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 0.5708 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -0.6073 1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -0.4099 4.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3603 -0.6402 7.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -0.0012 8.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.9730 7.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -0.6948 9.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -2.6666 8.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -2.0275 9.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 -3.4605 -6.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -2.8463 -7.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -4.4242 -7.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0784 -0.7340 -7.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -1.0191 -5.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -1.8153 -5.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -3.4365 -5.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -4.1037 -9.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -4.4013 -8.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -2.2970 -7.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -0.7226 -8.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 -1.6959 -9.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -2.5740 -9.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 -0.7612 -1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 -0.6998 -3.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -1.9229 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 0.2845 -3.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 2.2689 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 1.2951 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -3.5558 -3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -3.7721 -2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -2.6333 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.8344 -5.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.8823 -3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 2.3599 -4.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 4.0589 -3.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 6.1641 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 5.5157 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 5.0779 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 5.5286 -3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 3.9220 -3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -1.5723 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 2.6295 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 -1.5233 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 5.4323 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 1.5100 4.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 1.0299 6.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 1.0369 8.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -2.5374 6.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -0.1978 10.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -3.7045 8.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 75 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 44492865 > 1.2 > 1 34 19 21 55 45 48 57 56 12 43 32 47 50 59 7 61 16 33 10 25 4 46 44 3 5 53 40 28 38 42 49 23 31 8 22 17 13 60 18 6 26 51 52 2 11 41 15 58 20 54 37 39 9 14 36 29 24 27 35 30 > 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6E84100000001 > 120.8548 > 55.871 > 10100884 174 15668346863059150899 10411042 1 15597414137850324188 11297750 10 15163937180474543556 12013929 94 15744626632806935595 12539745 222 15679328901192180993 12539747 363 15532395703611777369 12741549 16 15392228917704709045 13248334 5 15373930780333933428 13540713 4 15757871397815538082 14068700 675 15740124094241927916 14150022 121 15681019962892316209 15419008 145 16034832861766061031 17686467 74 15310304142382836201 19301679 30 16035113211472433994 19611394 137 15532392335983066833 20982279 24 15880589934833227195 21130935 74 15316781309684880779 21133410 127 11734558545473310151 21792961 116 15236840217597239750 21792965 184 16396534803571578353 21927370 108 15742094414794536444 23523787 8 12551327919456475349 23523788 1 15897200485027953722 23569943 247 15812465456885811287 25242607 90 15311995255754381691 2747138 104 15311993013960029185 3383291 50 15666940596187585691 4073 2 15534364778090875090 44280117 145 15673131920203476528 4461854 278 15604455500931941250 5028188 123 15890153516998953162 5219985 9 15886211879208055388 54039377 194 15666940578732851262 54728670 133 15464278681416590684 57303763 176 15603042520682304086 57527295 17 12629560344630576420 57527452 28 14721478097841177111 6698420 124 15615728643105665281 9896288 288 15678481091310802851 > 751.93 30.22 6.32 1.3 51.28 8.43 0.24 -48.45 12.33 -9.4 1.27 -1.22 0.55 0.1 > 1581.338 > 422.7 > 2 5 10 $$$$