69564129 -OEChem-05062420503D 51 54 0 1 0 0 0 0 0999 V2000 -8.5997 -1.0067 0.4598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -2.0806 -1.9059 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 0.4607 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -1.8388 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9306 0.0049 -0.7178 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 3.1457 -0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -0.1999 -0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 2.1363 -0.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 0.1965 0.1708 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3753 -1.2911 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6779 0.7632 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6948 -2.0587 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7098 -1.4020 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 0.9855 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 0.5411 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -0.6105 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 1.7955 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.7603 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 1.9307 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -0.5048 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 0.9355 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 3.1825 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 -0.3929 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -2.3485 2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 -1.3439 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 0.3680 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 -1.5337 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2181 0.1785 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9161 -0.7726 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 0.2790 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 -1.4112 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7137 -1.7319 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8915 1.8056 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3082 0.7732 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -2.0977 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5182 -3.0937 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -1.9356 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 -1.4840 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 0.9221 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 2.0411 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 0.0602 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 2.6915 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -1.4193 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -0.9479 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 4.1641 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -3.3308 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 -2.4624 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 -1.6885 2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 1.1050 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 -2.2782 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7244 0.7765 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 25 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 19 1 0 0 0 0 6 22 2 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 44 1 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 43 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 M END > 69564129 > 1 > 1 66 102 92 118 60 131 139 58 14 78 28 91 122 96 62 77 61 110 105 111 130 121 5 88 51 147 38 107 140 128 103 142 52 134 84 98 97 64 135 55 93 37 109 53 112 133 39 8 136 127 75 74 36 46 19 108 49 48 137 85 132 83 71 47 69 100 146 87 54 6 45 72 119 15 26 120 99 124 80 82 70 116 20 145 125 63 12 76 90 32 101 141 23 95 16 43 68 138 24 7 57 30 89 123 44 31 81 126 129 17 113 40 34 18 33 56 86 73 35 79 13 27 106 94 114 10 2 50 42 21 4 29 143 25 9 115 144 59 117 104 3 11 41 65 22 67 > 33 1 -0.18 11 0.27 13 0.27 14 0.28 15 0.08 16 0.08 17 -0.15 19 0.31 2 -0.19 20 -0.15 21 0.41 22 0.47 23 0.1 24 0.28 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.36 4 -0.36 41 0.36 42 0.15 43 0.15 44 0.4 45 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 6 -0.62 7 -0.6 8 -0.62 > 7.2 > 11 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 6 8 22 cation 3 7 8 21 cation 6 15 16 17 18 19 20 rings 6 23 25 26 27 28 29 rings 6 5 9 10 11 12 13 rings 6 6 8 18 19 21 22 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 042576E100000001 > 99.0033 > 55.998 > 10 15 11959727183642482762 10050765 1 18047188553357148864 10190108 129 18407763625215513225 10299344 5 18273217503736667902 11524674 6 16128654163036250695 11578080 2 16953082128954062612 11963148 33 18334849541390056771 11991303 11 16443356420104882434 12166972 35 17822014211755886300 12236239 1 18059292184363469801 12553582 1 18336809971201473443 12592606 108 18270958051283168263 13540713 5 17752475465628577088 13617811 41 18113337535908021932 13673619 4 18202281403101304792 13690498 29 18335977593175156925 13782708 43 17632005425342169782 14347332 77 18338513037398290220 14556957 393 17168156598005231700 14767858 380 18113902663071738846 14931854 50 18041549291789864607 15021287 119 14333118680744193049 15183329 4 18201720660866607326 15198563 99 17676482800668235797 15352257 5 18060138734775185286 15537594 2 18409442605520862827 16087824 20 18265330617898009805 18335252 98 18412545419039683896 18643901 69 18272658930665995676 19319366 153 17894903032068399650 20554085 129 11458701763726308908 21049683 271 17967817184392514301 21150785 3 16153709829841642350 21267235 1 18409731777047150553 21344244 181 18342464725286799118 21403212 168 10807939245105531132 21792965 106 12031799083843000418 21859007 373 12463299050724510147 221357 26 18411699881618135288 23035841 295 18201720656407719915 23522609 53 18126315066775939824 23569917 315 18129379484015375887 2747138 104 18261396684454925553 4017518 198 17346880053190697551 4107672 100 18187925015717220117 4258327 124 16371593491388955526 4325135 7 18409451384096126750 439807 62 18412265017530653238 484989 97 17677909004740680730 5028188 123 18059860596740059284 54039377 194 18335707169813566391 59755656 215 18260268534222661226 6058803 2 17536303736029746136 6691757 9 16988850489133735023 9996256 80 18341614781064274128 > 559.74 22.6 2.69 1.15 2.95 1.3 0.09 -12.98 -4.47 0.09 -0.07 -0.12 -0.65 -0.63 > 1202.405 > 310.6 > 2 5 10 $$$$