4093116 -OEChem-05221306593D 51 54 0 1 0 0 0 0 0999 V2000 -3.8022 -3.7563 -1.4000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -0.7738 2.4247 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5429 1.9147 1.4361 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 -0.7497 -2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 2.8594 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 0.5684 0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -1.1123 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 1.7570 -1.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 0.7078 -1.2713 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7264 2.0143 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5023 -0.4654 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 1.4894 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -0.4757 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -2.2665 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 0.9832 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 2.2724 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 -2.4286 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -3.2313 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 0.1860 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9906 1.3172 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -3.5556 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -4.3582 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2216 -0.2839 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 0.8473 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 1.7960 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -4.5205 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9026 0.0468 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 1.2245 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 2.4065 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 1.2647 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 2.4466 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 1.8757 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 0.5541 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 2.0225 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 2.8672 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 2.4773 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 1.6462 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -1.6723 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -3.2200 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 -0.0668 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 1.9411 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 1.2930 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -5.1223 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 -0.9034 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8178 1.1051 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -5.4065 0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 -0.3180 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8555 0.7448 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 2.8692 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 0.8197 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 2.9219 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 32 1 0 0 0 0 4 11 2 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 M END > 4093116 > 1 > 1 43 66 75 45 82 65 91 24 56 38 78 68 31 59 92 84 58 71 86 81 55 76 54 73 52 50 20 79 90 95 67 11 69 64 47 40 36 74 2 26 60 94 61 33 10 80 70 6 93 62 88 23 57 72 46 42 29 3 8 4 37 14 63 48 44 53 89 19 5 39 13 30 35 83 34 49 51 18 28 21 25 41 77 9 85 16 7 32 15 17 12 27 87 22 > 46 1 -0.18 10 0.06 11 0.57 12 0.44 13 0.5 14 0.12 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.19 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.66 7 -0.24 8 -0.55 9 0.36 > 7.6 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 6 7 9 11 13 rings 6 14 17 18 21 22 26 rings 6 15 19 20 23 24 27 rings 6 25 28 29 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003E74BC00000001 > 105.7345 > 40.598 > 10032420 55 17488456378096042257 10119406 146 18200604575608688342 1100329 8 18337388348071384117 11991303 11 18260555532215954710 12058002 1 17630357223021383064 12440605 4 17757012342378285312 12597179 24 18272375235196773006 12788726 201 17977395158708862262 12977781 61 17488765431184153222 13692114 37 18201714081018557503 13911987 19 18261940857048991501 140371 6 17322391957697076940 14068700 675 18123456439696244727 14363568 33 17763190137838263063 14790565 3 18336261224378092644 14840074 17 17967532346145076756 14863182 85 18043549225909630597 14866123 147 18335975433001707522 15131766 46 14709496995370188686 15297060 5 18272369763144583523 15420108 30 18337947875320563787 15475509 84 17754755036796133547 15927050 60 18340204094228926398 16112460 7 18269557143538824234 16114785 44 17557964394053451070 16993089 31 14563362915014570088 17980427 23 16878798079715636404 21796203 349 17187313183249025331 22224240 67 18412824660095811265 22956985 138 17610905578135877874 244849 19 17417553361724666956 3610482 184 18188225294160284492 4058900 60 18196093244497170977 5104073 3 18267566066480321632 5486654 2 18411136909346274413 563151 248 18187082828469752410 563151 40 18187654600391819442 5912855 24 18115027536845375282 59755656 520 18411417293395517100 6669772 16 18340491041415725134 9896288 288 18270126712754442305 > 630.31 12.9 5.14 1.77 12.28 6.43 -0.12 -7.54 -2.01 -8.38 -0.62 -0.12 0.09 -2.31 > 1355.02 > 352.9 > 2 5 10 $$$$