179651 -OEChem-04232403323D 64 70 0 1 0 0 0 0 0999 V2000 1.9971 1.3926 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -0.7729 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.1076 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -0.9793 -1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 3.1479 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 3.3687 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 -3.0039 -1.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -3.3105 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.0610 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2051 1.1406 -0.7075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8246 -0.2127 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3931 -0.2364 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0324 -0.1515 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2373 2.2919 -0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7159 0.9430 0.9028 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1511 -1.4265 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -1.4481 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -1.3461 0.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7894 2.2767 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 2.3022 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 0.6703 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.1594 -0.3762 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6161 1.4711 -2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 -0.2520 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -0.0180 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 2.3076 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -2.5806 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 1.3020 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 1.0983 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -1.3133 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -2.2262 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -1.3373 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 -2.5282 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 -2.5784 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -0.2867 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 3.2642 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 0.8058 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -1.4674 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -2.3507 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -2.2887 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -1.7064 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -1.6325 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 3.0796 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 2.5753 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.2443 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.6553 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 1.7120 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 2.3731 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 0.7572 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.6840 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.9810 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.6822 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.3801 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -3.2911 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -3.0765 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 1.0343 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 0.9547 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 2.3946 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 0.5848 3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 2.1784 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 0.8223 3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -0.5574 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.9749 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 -3.0685 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 19 2 0 0 0 0 6 26 2 0 0 0 0 7 31 2 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 27 31 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 179651 > 0.8 > 3 1 2 > 29 1 -0.3 10 0.16 13 0.09 14 0.05 18 0.28 19 0.45 2 -0.56 20 0.06 21 0.28 22 0.46 24 0.28 26 0.72 27 0.06 3 -0.43 30 -0.18 31 0.66 32 -0.15 33 -0.01 34 -0.01 36 0.1 4 -0.43 5 -0.57 6 -0.57 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.28 9 -0.04 > 3.2 > 13 1 1 acceptor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 21 28 29 hydrophobe 5 2 12 15 18 21 rings 5 8 30 32 33 34 rings 6 10 11 12 15 19 20 rings 6 4 12 18 24 27 31 rings 6 9 10 11 13 16 17 rings 7 1 3 9 13 14 22 26 rings > 34 > 9 > 0 > 0 > 0 > 0 > 1 > 2 > 0002BDC300000003 > 139.4009 > 66.441 > 10319926 262 17203055088417388206 10622 236 18198889474428834919 10928967 22 18041000571116265130 11135926 11 18042132114831362612 11578080 2 18189317113259897597 12107183 9 18268156348703385121 12166972 35 18261105327048558479 12422481 6 18198634241247848602 12553582 1 17676765375324923618 12633257 1 18270972249384349217 12788726 201 17702673314319158071 13140716 1 18410301301978083147 13224815 77 18341336673083551693 13540713 5 18341623641318314989 13544653 18 18333448759259060284 13690498 29 17751650857967445766 13782708 43 16733278944936012859 14790565 3 17760098697651434868 14955137 171 18193846938309913392 15131766 46 17534652553012134549 15238133 3 17130722581901905457 15250474 111 18341047518769119422 15361156 5 18337687321198526494 17349148 13 18410292531824001319 17492 89 18409449202332387466 1813 80 17822305530681289238 19246450 95 17764314941953374712 19319366 153 17906732862571071372 19377110 9 18201715219269150416 20028762 73 18342168973438026278 20511986 3 18411693327302960073 20775530 9 17968660406989824154 21033648 29 17557682700159931738 23559900 14 18336252484129895934 3117164 225 18338524023407928952 3633792 109 18262501689741466359 392239 28 18271239439801071872 4098825 35 12035727553088670506 460360 51 18334585680247293327 46194498 28 15069492447452228022 5104073 3 18342744034860534131 56633871 153 18196373615477336794 6058803 2 18269290104522584793 6086070 43 17846493755542421977 70251023 43 18260539017966455242 > 652.75 12.21 3.65 1.78 4.09 0.03 -0.43 7.78 -3.5 2.02 0.39 -1.5 -0.11 -2.9 > 1451.963 > 343.5 > 2 5 10 $$$$