56846684 -OEChem-04242403063D 40 42 0 1 0 0 0 0 0999 V2000 -5.9160 -2.7478 -0.8950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -2.2224 1.5907 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -1.4733 -0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 1.5272 -0.8442 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.4435 0.5019 2.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 0.7946 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.3662 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 1.1632 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 0.2332 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 0.6078 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 2.6397 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -0.0721 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 1.7563 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -0.4691 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7382 -0.3855 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 0.9833 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 1.3941 2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -0.9960 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -1.1709 0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -1.3059 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 0.2817 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -1.6111 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 -0.7954 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 0.8238 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -0.2685 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 2.4221 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 1.3665 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 2.4373 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 3.5529 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 2.8425 -2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.4879 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -0.7620 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -0.1703 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 1.8193 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 1.8270 3.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2474 -1.2426 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -1.7750 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 0.5845 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -2.3359 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 -1.0737 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 39 1 0 0 0 0 3 23 1 0 0 0 0 3 40 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 M END > 56846684 > 0.6 > 1 93 103 100 99 73 90 39 94 85 63 80 88 56 47 53 13 102 12 97 19 64 89 32 84 52 36 62 96 48 83 50 70 91 65 82 86 105 61 76 60 27 68 72 30 77 92 104 11 10 34 66 69 54 101 71 4 55 51 38 5 67 35 31 74 59 87 81 29 26 33 22 40 49 24 79 41 42 28 57 75 18 16 95 9 45 78 23 3 20 21 46 58 98 8 15 43 37 17 2 14 25 44 7 6 > 32 1 -0.18 10 -0.14 11 0.37 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 -0.15 22 0.18 23 0.08 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.84 40 0.45 5 -0.62 6 0.37 7 0.14 8 0.1 > 4 > 7 1 2 donor 1 3 donor 1 4 cation 1 5 acceptor 6 10 14 16 19 21 23 rings 6 5 8 9 12 13 17 rings 6 9 12 15 18 20 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 0363695C00000001 > 84.8009 > 35.557 > 10319926 262 16630262336857992957 10498660 4 14057002715576168588 10928967 22 18410012092325104270 11089746 13 7781504894762193310 11370993 144 14261087449289191957 11545043 162 16702024137030982162 12166972 35 18267019643207282959 12236239 1 18341900726880504261 12596602 18 18131913771673078904 12633257 1 17632588144829744113 12895836 83 12396291582813157935 13103583 49 17988936521997034320 13533116 47 18269273641464195505 13544653 18 17822297885433975268 13583140 156 16056594301350463452 13675066 3 15482673455525689612 13994607 96 8646485263046413677 14178342 30 17631745871509376661 14420673 8 17129042485749389470 15003188 33 13624075475248085536 15188451 53 17917988399684463807 15475509 35 17622726840569788275 15880784 105 18413110571778649800 17349148 13 18411987987190901279 17780758 139 17847061051828056488 17857418 61 18334855005046321010 17870717 6 15719397234942994297 1813 80 18338808900035824117 18222031 100 18335698390119782692 19377110 9 18130784603544498320 19784866 240 18336548330478804967 200 152 18113338613105776545 20028762 73 18130786801982737566 20645477 56 13830128373883629632 20645477 70 17530682100506538586 20871999 31 15502370119325390789 21304303 282 17486775182906904409 21315759 148 17275108297942514430 22393880 68 14273743988161858408 235170 7 15936408927391677526 23522609 53 18123787268464342060 23559900 14 18129933594065660777 2838139 119 10953732322259114654 314194 84 18187372042845466248 34797466 226 15140973884317153038 351380 3 18413107290080815726 4015057 19 17240771725789748557 4259306 186 17894351068708944164 46194498 28 15431183437264824805 465052 167 18341614870937061902 5104073 3 17346601906185412496 5283173 99 14923936856072811676 602551 16 17489871540245295398 7970288 3 18411415154544729271 > 453.5 14.2 2.42 1.84 10.98 0.32 -0.43 12.15 -0.03 -1.72 0.15 -1 -0.62 -2.5 > 978.154 > 250.5 > 2 5 10 $$$$