46903166 -OEChem-05142404153D 61 64 0 1 0 0 0 0 0999 V2000 -2.4122 6.6298 0.8600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3196 -0.6497 0.2802 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -1.0021 2.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 -0.4144 -1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 -0.0327 -0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -0.5609 -0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.7237 -0.7679 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 -1.9846 -0.8419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 0.0284 0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8305 0.9126 -0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4006 0.3601 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 -0.8849 1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9747 -0.2961 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 2.3590 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7399 -0.6443 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -1.6414 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8945 -0.0459 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.7348 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 3.3042 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -2.2171 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 -0.9667 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3315 -3.2880 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 4.0557 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 4.6251 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 5.0009 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5582 -3.8659 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 -0.8853 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2155 -4.9579 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 0.3606 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -2.0515 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2260 0.4402 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3624 -1.9720 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9877 -0.7261 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 0.9576 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 0.9033 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 1.0180 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.5710 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -1.8886 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9301 0.6426 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 -0.9683 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -2.4483 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6899 -1.1414 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -1.5891 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 0.8836 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 2.0341 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 3.0553 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 -2.6592 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 -1.4124 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6176 -4.0926 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -2.8540 1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 4.3354 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 5.3520 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2678 -4.2810 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2868 -3.0697 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5458 -4.5695 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0909 -5.3557 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 -5.7855 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 1.2885 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -3.0333 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7138 1.4097 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9559 -2.8796 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 M END > 46903166 > 1 > 1 82 61 78 90 85 55 81 76 98 60 23 46 51 77 34 64 7 12 63 72 66 97 29 62 40 30 14 69 37 8 91 56 86 73 4 9 54 95 59 89 6 2 27 52 22 80 93 70 39 88 32 67 5 18 38 15 45 58 42 75 20 44 19 53 33 13 24 71 79 28 94 16 36 96 84 50 3 65 48 41 25 10 49 57 83 74 31 68 21 11 17 35 47 43 87 92 26 > 38 1 -0.18 10 0.44 12 0.28 13 0.3 14 -0.14 15 0.57 16 0.06 17 -0.3 18 -0.15 19 -0.15 2 -0.19 21 0.17 23 -0.15 24 -0.15 25 0.18 27 0.05 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.19 4 -0.57 43 0.4 44 0.15 45 0.15 46 0.15 5 -0.66 51 0.15 52 0.15 58 0.15 59 0.15 6 0.31 60 0.15 61 0.15 7 -0.42 8 -0.23 9 0.26 > 9.2 > 9 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 4 16 20 22 26 hydrophobe 5 6 7 8 17 21 rings 6 14 18 19 23 24 25 rings 6 27 29 30 31 32 33 rings 6 5 9 10 11 12 13 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBAF7E00000001 > 69.2769 > 45.672 > 10050765 1 18123189009436840374 10100884 174 18187925136013675946 10411042 1 18338236080832579013 11101153 10 18410012169740036852 11621639 148 18051969513466969890 12082328 90 18341326688133914878 12107183 9 17542497246516850730 12539745 222 17846224349798197731 12741549 16 18130230454189660883 13248334 5 17762337325048050441 13631057 29 18260544528530951539 13673619 4 17989203784927033787 14068700 675 18186802512748927469 14068700 686 18270965639746945742 14150022 121 18131358483836228049 14394314 77 18409169901131355307 14713325 29 18269835320291783733 15064981 194 18337117756526387173 15419008 47 18201432610384215912 15773216 30 17757557721962909397 15876981 60 18335987488801029557 16090146 7 17095534980414489130 16114785 44 18191599544948467641 16126227 98 17982172223110317904 16992752 21 18410585006153662340 17686467 74 18341887537347077464 18608769 82 18412264999717865929 20238998 120 18339923818370510625 20771845 65 18198065979379744579 21033648 29 18199453412988832688 21049683 271 18270684306488013112 21120745 212 18409725128538224137 21130935 74 18265607694732958650 21236236 1 18337670807064779172 21792965 184 18269858500362123099 21796203 349 18048064010107113403 21927370 108 17822588139434549993 22899556 10 17835811790257826857 23729398 52 17975983382059557925 249057 25 17894640227988744580 25242607 90 18269550701653161987 2747138 104 18411697725169967402 283562 15 18261392213573214163 3418910 222 18409455812682942316 3552219 110 17845665866182957163 3627633 1 18410576172166147869 4073 2 18266460902348484022 4144715 1 18127135161079128470 5104073 3 17824547370924686226 57816332 4 18048322438579002625 5969126 39 18411976966531471687 6057620 51 18187367662358827286 6376802 137 18261682553335731811 6376802 90 18053952753228730254 6673363 416 18340775922939908948 6697151 62 18122880249186701655 6698420 124 17553774957982696040 6700243 42 17914929528192268596 77188 2 18339363097521180621 7808743 9 18122621652699260944 9896288 288 18341050692702225079 > 642.06 21.47 7.39 1.11 29.41 12.4 0.15 -31.91 1.62 -19.26 1.61 -0.73 0.04 0.22 > 1355.372 > 361.2 > 2 5 10 $$$$