153999 -OEChem-04262411043D 63 68 0 1 0 0 0 0 0999 V2000 2.3273 -0.0175 -1.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 1.9890 1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -2.3521 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 2.2160 0.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -1.9958 -1.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 0.2833 1.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 -0.2047 1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 0.5403 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1644 2.0237 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 2.3288 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 1.4266 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.1754 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 2.6992 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 0.5302 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -0.2657 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.5349 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.1701 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -0.7546 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -1.7323 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -2.8501 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 -3.1210 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -1.2614 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -1.0744 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 0.9031 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 4.4159 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 -1.2443 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 3.4863 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4079 -3.8254 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -4.3323 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 5.1794 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 4.7218 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 0.2567 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -0.4548 2.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -5.0376 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 -5.2868 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.5249 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 2.5119 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 2.5063 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 1.7233 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 3.3679 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 -1.3143 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -0.3006 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 0.3238 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.9663 -3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -2.6508 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -2.0228 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -1.1231 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.1342 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 4.7786 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 3.1438 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -0.2469 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -3.6469 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -4.5278 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 6.1416 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 5.3276 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 1.0033 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -0.7318 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0293 0.5247 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -0.4139 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 -0.0014 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -1.5070 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -5.7882 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 -6.2322 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 24 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 25 2 0 0 0 0 13 27 2 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 30 1 0 0 0 0 25 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 34 1 0 0 0 0 28 52 1 0 0 0 0 29 35 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 153999 > 0.8 > 1 17 2 14 13 7 3 6 15 4 10 16 12 9 11 5 8 18 > 43 1 -0.56 10 0.26 11 -0.05 12 -0.15 14 0.06 15 0.27 16 -0.05 17 -0.3 18 0.06 19 0.26 2 -0.57 21 -0.15 22 0.28 23 -0.3 24 0.62 25 -0.15 26 0.62 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 0.27 34 -0.15 35 -0.15 4 0.05 43 0.15 48 0.15 49 0.15 5 0.05 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.81 62 0.15 63 0.15 7 -0.49 8 0.28 > 3.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 donor 5 4 11 12 13 17 rings 5 5 16 20 21 23 rings 5 7 14 18 24 26 rings 6 12 13 25 27 30 31 rings 6 20 21 28 29 34 35 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0002598F00000001 > 81.8301 > 61.075 > 10032420 55 17762652527906805294 10674148 151 15320318812401418709 10930396 42 17980439590790308248 12422481 6 18272653428749631400 12633257 1 18338515373591844138 12788726 201 18187094966042218052 13140716 1 18270128919713095161 13402501 40 18059871532175005910 13726171 33 17622480493740181760 14725015 67 18412256237994917066 14856354 85 18337388374911858886 16110190 28 18269552918019154640 16728300 4 17824521024957554482 20691752 17 18268169611836629839 20764821 26 18337685109089759949 238918 7 18271236106721794172 3298306 158 17909251491475280704 352729 6 17623867016672816895 484989 97 17181674875037567725 5265222 85 18265900160340360756 57527358 35 15575006112598843111 6669772 16 17689416201374433285 > 682.75 7.89 7.75 1.83 2.57 6.35 0.17 -2.14 1.93 -4.17 -4.92 -0.73 1.07 1.67 > 1525.635 > 364.5 > 2 5 10 $$$$