70305132 -OEChem-05032420323D 64 68 0 0 0 0 0 0 0999 V2000 3.6876 2.5580 -1.4491 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 -0.9461 -1.5226 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 -0.8321 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 0.9916 0.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -7.3151 1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 -3.7745 -0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 2.0652 0.9251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 5.2158 -0.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 4.3362 0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 -7.4316 -1.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 1.4573 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 2.8945 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 0.1611 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 -1.9597 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -3.1789 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 1.6285 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 4.0005 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 3.1331 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 2.5448 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 -0.3199 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6723 -1.6971 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 3.8006 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -4.9651 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -5.5986 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 1.7983 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 2.2509 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 1.0794 1.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 5.3176 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 1.2666 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 1.9852 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 0.8137 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 -6.8575 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 -0.3835 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 -0.5336 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -0.7673 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 -0.4393 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6741 -0.9070 -1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -0.5789 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 -0.8128 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5594 -3.9125 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -2.9325 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 0.7798 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 2.4514 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5039 0.2380 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4769 -2.4077 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 -4.0185 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 4.6358 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -4.7120 1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 -5.6961 0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 1.5045 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 -5.8634 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -4.8906 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 2.7997 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 0.7229 2.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 6.2991 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 0.2607 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -1.0077 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -0.7305 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5277 -0.8400 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4700 -0.2553 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -7.0346 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -8.2808 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 -1.0882 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6710 -0.5050 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 39 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 32 2 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 7 50 1 0 0 0 0 8 17 1 0 0 0 0 8 28 2 0 0 0 0 9 18 2 0 0 0 0 9 28 1 0 0 0 0 10 32 1 0 0 0 0 10 61 1 0 0 0 0 10 62 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 32 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 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 59 1 0 0 0 0 36 38 2 0 0 0 0 36 60 1 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 M END > 70305132 > 1.2 > 1 70 20 30 57 12 114 103 111 75 49 63 105 116 74 112 15 84 46 24 18 76 109 79 38 72 73 8 99 45 52 33 60 44 62 53 94 68 48 35 47 96 34 61 77 56 42 98 87 110 36 93 92 54 81 59 31 88 58 27 64 7 19 13 85 29 10 50 4 82 78 106 97 91 5 32 66 55 104 89 41 21 25 108 43 17 69 6 86 71 9 23 51 3 39 65 26 102 16 14 80 67 100 37 11 113 90 115 28 95 2 107 101 83 40 22 > 55 1 -0.18 10 -0.8 11 0.05 13 0.09 14 -0.04 15 0.45 16 -0.15 17 0.31 18 0.41 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 0.06 25 0.1 26 -0.15 27 -0.15 28 0.47 29 0.08 3 -0.28 30 0.18 31 -0.15 32 0.57 33 0.42 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.36 47 0.15 5 -0.57 50 0.4 53 0.15 54 0.15 55 0.15 56 0.15 59 0.15 6 -0.9 60 0.15 61 0.37 62 0.37 63 0.15 64 0.15 7 -0.6 8 -0.62 9 -0.62 > 11 > 14 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 7 9 18 cation 3 8 9 28 cation 5 3 13 14 20 21 rings 6 11 12 16 17 19 22 rings 6 25 26 27 29 30 31 rings 6 34 35 36 37 38 39 rings 6 8 9 12 17 18 28 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0430C56C00000001 > 109.473 > 71.22 > 10462674 296 17907853256003240819 11315621 246 18334571309229458501 11607047 191 16771284483880190041 117089 54 18339081596473686943 13008946 282 10127308016993126025 13347071 3 18410011061379822970 13782708 43 17988638576079693056 14268113 111 18343029887332969078 15320295 44 18042975465582431677 19301676 85 18049992601000496071 19311894 1 18121491621260863011 20982279 24 16629978608194662268 21779490 112 18339093592243862598 23576562 1 18261121781664862244 44575985 97 18198905817222988550 44880168 125 17987794245817786911 58902169 19 17458632173091184036 > 754.68 23.61 10.54 1.35 55.51 22 -0.12 7.85 7.39 -19.68 1.44 2.11 -0.06 2.01 > 1645.029 > 411.7 > 2 5 10 $$$$