86308458 -OEChem-12282220053D 53 55 0 1 0 0 0 0 0999 V2000 -0.6907 -1.8966 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 2.8318 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -0.8497 0.9732 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0055 0.5630 0.6802 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1221 -1.8924 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 -0.7983 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 1.3896 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 0.4871 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 1.1557 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -0.7108 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -3.3209 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -1.7385 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8613 0.1719 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 1.6364 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -0.7585 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 2.0880 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 0.3883 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 1.5874 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 0.3264 -1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -0.0225 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 -0.0114 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9353 -0.3366 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3890 -0.2894 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 -1.1752 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 1.0956 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -0.5102 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 -1.7888 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 1.2156 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6615 2.4547 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -3.4911 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -3.5281 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -4.0694 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -1.7544 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -0.8273 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 -2.5562 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 0.0514 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -1.6993 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0506 3.1207 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2618 1.8537 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 2.0247 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 2.4754 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -0.4055 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 1.2890 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -1.0110 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 0.6938 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 3.4865 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -0.7411 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2325 0.9756 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 -1.3336 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 0.3788 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6544 0.7061 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0491 -0.5263 1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 -1.0149 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 86308458 > 0.8 > 7 14 17 10 3 15 2 12 5 16 18 13 8 6 9 1 11 4 > 20 1 -0.36 10 0.08 13 -0.29 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 0.14 2 -0.53 36 0.15 37 0.15 4 0.14 41 0.15 46 0.45 5 0.28 6 0.14 7 0.14 8 -0.14 9 -0.28 > 4.8 > 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 5 11 12 hydrophobe 4 19 20 21 22 hydrophobe 6 1 3 4 5 8 10 rings 6 3 4 6 7 9 13 rings 6 8 10 14 15 17 18 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 9 > 0524F66A00000007 > 58.6454 > 40.663 > 10 15 18131340926943234664 10165383 225 18261106319608224445 10366900 7 16988560178459451650 10411042 1 18050005790581155163 10906281 52 18059312975377535757 11045977 3 18060131072975314544 11315181 36 17417810669104999056 12035758 1 18270420351014972019 12236239 1 17821733840770009508 12616971 3 17676211295101135814 12788726 201 18199745847735951136 12838862 33 18340754958581849601 13140716 1 18200039580322282505 14856354 85 15936422134020532698 15021287 119 17167869660009402916 15099037 51 18411986858094472253 15183329 4 9295301543307063624 16945 1 18340775918354212819 17093844 174 18410288134241376058 17492 89 17976540833900556106 1813 80 17385734565217931206 18335252 98 10303808809322808732 18927931 339 18343025510444094294 20600515 1 18058470783972959080 22182313 1 17916331409586004326 23366157 5 17901952172959962748 23402539 116 18342454855155521246 23536379 177 17095245813304136556 23559900 14 18343579668684031984 23622692 118 17986102131418504927 2748010 2 18056202616486677913 283562 15 18128256684188281313 3004659 81 18260561026338690340 335352 9 18411419518325921453 34934 24 18412544275687067006 4325135 7 12607401096157793208 4409770 3 18188199906086871381 5104073 3 18127702732100973106 559249 180 18259983769163526794 59755656 215 18340493258067145374 59755656 520 16732986431566290634 67856867 119 18262242256911757380 7226269 152 18341894078271240632 > 461.59 14.85 2.49 1.07 34.98 0.72 0.07 -0.44 -1.69 -3.48 0.03 -0.56 0.12 0.36 > 968.227 > 259.6 > 2 5 10 $$$$