1475818 -OEChem-03292408113D 36 37 0 0 0 0 0 0 0999 V2000 -7.0160 -1.3657 0.1161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 0.1494 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 0.6109 -1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 0.6752 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 1.9537 0.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 1.7426 0.6705 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 -0.8370 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -2.2424 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 -0.9358 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -0.2269 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 0.0580 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 0.9623 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 1.0024 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 0.1742 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 0.1937 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1429 -0.9155 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 0.8252 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -1.3980 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0459 0.3425 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 -0.7689 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -2.6656 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 -2.9240 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -2.2305 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4389 -1.3602 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 -1.5714 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8373 0.0515 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 -0.1835 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4435 -0.8142 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 0.7977 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 0.5647 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 1.9829 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5038 -0.6800 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -1.4436 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 1.6932 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -2.2653 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 0.8422 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 M END > 1475818 > 0.8 > 1 23 3 17 2 15 29 28 22 26 20 19 4 18 27 21 14 9 10 13 25 30 6 31 7 8 5 24 16 12 11 > 22 1 -0.18 11 0.66 12 0.46 13 0.05 14 -0.3 15 -0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.18 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.59 5 -0.23 6 -0.42 7 0.06 > 5 > 4 1 3 acceptor 4 7 8 9 10 hydrophobe 5 4 5 6 13 14 rings 6 15 16 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001684EA00000001 > 43.152 > 20.297 > 10 15 16630804438945252866 10354089 29 13542463172683659170 10447042 23 16660638532552519802 106641 1 17989201582120052472 10753850 27 18113330912234371498 11045977 3 16845567634488904562 11089746 13 9727625103931876970 11796584 16 17675924300442921675 12236239 1 18335145288568562533 125118 31 13326588345394669411 12516196 113 18412261748522321360 12555020 224 17749389295577422219 12596602 18 17704349978982722346 12670543 26 14562803344403993149 13288520 33 18409730669098361149 13533116 47 18334016090617109152 13551218 46 18412263896122481599 13668630 136 17894632547696220858 13685833 64 18261113002102095707 13862211 1 18413389852090265151 13914758 101 18334289843780808877 1420 369 18408603626345310190 14251740 57 18199755760763472502 14251752 14 18040709248106001173 14251764 18 18202566215319929373 14341114 176 16702303464233914392 14528608 73 8718824284230920643 14573314 32 14201393872095591574 15048467 5 9943811075684420519 15183329 4 16081363038401958921 15348495 7 16415473891418249526 17134984 74 17022903488356271722 17492 89 18120933911230631634 17834072 8 14345793855210599591 17857418 61 18408319986325215775 1813 80 18260558800506615516 18222031 100 18186238420766903532 18785283 64 16486112059205525080 19784866 140 16443058396502706045 19784866 240 18113904853056543621 200 152 17749389239521157964 20281389 69 11383839251153837083 20526848 3 10231754504591396010 20567600 234 15410607129623764953 20567600 247 17386000702291492891 20645477 70 17167867444138132192 21033648 29 14979671035859898474 21267235 1 18412550911363930247 21315763 178 18410570673906044550 21637258 2 18186513328522106721 22061861 79 16009027272090648650 22079108 93 13686292491503837861 221357 26 15140674795700543951 2215653 11 15719391745895681683 22224240 67 15339120148161750479 23198884 109 16153422849318089269 23253445 4 16056880251498506201 23366157 5 18053379087496000593 23402539 116 18040998427921952277 23522609 53 18119844419271356357 23559900 14 18042126629366970656 270888 7 10735574922464466162 2767999 5 10664101151124186130 2838139 119 10735877253032063979 29717793 49 17385724694512399821 3004659 81 17894630353415903166 3411729 13 17416397886995615336 3472631 163 8934706821572491338 351380 3 18334575733208621410 465052 167 18409454712437448182 4990 188 14490190526837451852 5104073 3 17630616828657021643 559249 180 18411136914479329575 59682541 52 15213562503990729579 960060 61 15647059240108204950 > 386.78 17.13 1.69 1.15 1.25 0.21 0.18 9.34 2.35 -0.16 0.13 -0.93 -0.08 -1.24 > 805.398 > 223.2 > 2 5 10 $$$$