70178773 -OEChem-04262401263D 54 57 0 1 0 0 0 0 0999 V2000 -7.8958 -2.3952 1.7437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 -2.1424 -2.0907 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 0.5261 -1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 3.9594 0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7251 -1.3150 0.3772 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.5545 2.8553 -0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -0.5583 -0.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 1.7211 -0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 -0.3469 -0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4926 0.4956 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 -1.6282 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 0.7418 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6585 -0.5686 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -0.6840 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5061 -2.5402 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 0.5181 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 1.6887 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.6526 -1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0665 1.7200 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 0.5314 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -0.6497 -1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 0.6019 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 2.7943 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -0.9954 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 -1.7896 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -0.6345 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 -2.2225 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 -1.0672 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4178 -1.8613 1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 3.8982 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 0.2569 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8876 -0.0192 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 1.4603 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 -2.1688 -1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8483 -2.2869 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 1.4046 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.2593 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6721 -0.3270 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 -1.1712 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.2869 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -1.2662 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5996 -3.0728 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0560 -3.2199 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5247 -2.3047 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 2.5949 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -1.5762 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.5807 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 -1.0587 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -0.0281 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 -2.8407 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 -0.7804 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2842 4.8914 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 3.1932 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 3.6388 -0.3336 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 16 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 22 2 0 0 0 0 8 23 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 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 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 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 70178773 > 1.2 > 1 68 37 84 41 23 48 96 14 93 35 76 44 45 82 22 54 61 100 25 50 6 73 55 12 26 49 97 99 21 63 7 67 75 8 87 31 60 33 15 94 34 20 89 5 85 27 88 95 57 30 19 98 78 66 80 42 51 18 16 59 74 79 47 40 69 9 62 2 11 71 64 3 29 28 39 72 86 10 58 56 24 38 77 53 91 81 46 83 90 43 4 65 36 13 52 17 32 70 92 > 33 1 -0.18 11 0.27 13 0.27 14 0.28 15 0.27 16 0.08 17 -0.15 18 -0.15 19 0.31 2 -0.19 21 -0.15 22 0.41 23 0.7 24 0.1 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.36 30 0.28 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.62 7 -0.6 8 -0.62 > 7.2 > 9 1 3 acceptor 1 5 cation 1 7 donor 3 6 8 23 cation 3 7 8 22 cation 6 16 17 18 19 20 21 rings 6 24 25 26 27 28 29 rings 6 5 9 10 11 12 13 rings 6 6 8 19 20 22 23 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 042ED7D500000001 > 97.1242 > 45.844 > 10 15 14117524246273909199 10319926 262 18271241613508242628 12166972 35 17531250599083070196 12218070 45 17059485387084913167 12760667 363 18333732442286979659 13383668 90 14707201115495793539 13540713 4 17843698663644866532 13540713 5 18188794801991690540 13627175 4 17096086871518038154 13668630 136 17240479217579974798 13782708 43 17530960328050331518 14844126 61 18412546475306311161 15131766 46 13182727170216325386 15183329 4 13479122497871805982 15188451 53 18114179740054555862 15347590 135 18130788958467380522 15510800 12 17822302287844461042 16994733 274 12607397793971891254 2026 5 17240475918576100907 21639891 77 18271803484481504633 21792934 111 18413669128207497313 21792961 116 18187358823521919407 23389318 12 16950290607726002542 23576562 1 10447629302101193115 255183 313 17489586787633941407 2747138 104 18410017662728694034 3383291 50 18114181964500476402 3504750 166 18342172245901509567 392239 28 17846217778107551920 397830 11 17989204837694979376 406291 66 18113052736410398530 4144715 1 17841156546450652712 44426701 291 16589736641020063745 4461854 278 18272656775020837414 44880568 143 15574708106277569934 5080951 261 18335973178375973109 5104073 3 18129103316905072338 563151 97 8141271743358444831 6126387 218 18201997738534953927 9689198 14 14189579680433540218 9896288 288 18267308638291907721 9953998 17 17275105050467560951 9980921 221 11891333106329535934 > 580.32 23.63 3.65 1.51 27.43 3.55 0.21 -23.15 12.11 -5.3 0.76 -0.61 -0.64 0.1 > 1242.013 > 323.2 > 2 5 10 $$$$