178770 -OEChem-12061804023D 69 73 0 1 0 0 0 0 0999 V2000 0.8467 2.8052 -0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 1.7089 -1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -2.8254 -0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 -1.7983 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 3.3928 1.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 0.5184 -0.6902 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4002 -1.0278 -0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6670 -1.3165 0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8247 -0.4352 -0.2055 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5597 -0.1294 -0.6821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0476 1.4238 0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4040 0.7442 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -1.9360 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 1.0797 -0.1007 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0660 -1.5463 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -0.8617 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -0.0900 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0879 0.8919 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -1.0471 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -2.7835 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.5607 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 1.3183 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 0.4880 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 -2.3451 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -3.2536 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -0.7146 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -0.0540 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9145 -0.5187 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 3.6749 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0117 0.3096 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 -1.7898 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1105 -0.5170 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 5.0735 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.3636 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -0.6498 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 1.3256 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 -1.9270 0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 -2.9754 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 1.4434 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -1.6271 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 -2.2817 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -0.7887 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 1.8978 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 0.1930 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 0.8572 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -0.2266 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 -0.7770 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5663 -1.9197 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -3.5288 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 2.2683 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 1.3208 2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 2.0883 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 1.4983 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.5634 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -0.1246 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -4.3196 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 0.3021 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 -0.9511 1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -1.4081 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -0.4220 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 1.0047 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -0.1306 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 2.6531 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 1.3734 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 -2.7476 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1600 -0.3572 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 5.3056 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 5.1811 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 5.7757 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 63 1 0 0 0 0 3 24 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 22 1 0 0 0 0 17 28 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 M END > 178770 > 0.8 > 2 4 3 1 > 31 1 -0.43 10 0.14 11 0.28 12 -0.28 14 0.28 16 0.06 17 0.18 2 -0.68 20 -0.29 21 -0.29 22 0.14 24 0.49 25 -0.14 28 -0.18 29 0.66 3 -0.57 30 -0.15 31 -0.01 32 -0.01 33 0.06 4 -0.28 49 0.15 5 -0.57 50 0.15 56 0.15 6 0.14 63 0.4 64 0.15 65 0.15 66 0.15 8 0.14 > 4.4 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 16 26 27 hydrophobe 5 10 12 17 21 22 rings 5 4 28 30 31 32 rings 6 6 7 10 12 13 15 rings 6 6 7 8 9 11 14 rings 6 8 9 16 20 24 25 rings > 33 > 7 > 1 > 0 > 0 > 0 > 1 > 1 > 0002BA5200000002 > 133.8831 > 55.978 > 10076449 9 18339653235589560270 10165383 225 18043819907855748532 10169797 241 18050314714609445611 10366900 7 17023191491756897515 10411042 1 18339082566846229958 1100329 8 18340485680979813819 11135609 187 18190749832771584652 11578080 2 17201343307948654442 12107183 9 18197790899609805561 12107698 1 18343585140303237241 12166972 35 18259991452585661069 12236239 1 18342741788998962427 12516196 113 18410573950918527722 12553582 1 18340197510633989228 12741549 16 17676195854325215084 12788726 201 17546707280244007404 13009979 54 17917155983240123192 13140716 1 18195804295870514074 13533116 47 18410296951772259355 13782708 43 17676485034488877099 14068700 675 18273215270611897001 14341114 176 18343022172890793947 14394314 77 18340779130774297592 14787075 74 18113909234250441010 14849402 71 18338525251847969393 14955137 171 18411423886202153230 15081414 286 18413383237988198804 15927050 60 17909270526622539846 17349148 13 17846493725830403503 17980427 26 18054779856666820020 1813 80 18200886067110815364 18393751 57 18198316612270442042 18681886 176 18413385432294871107 18785283 64 18264201585793423928 19319366 153 17912365630459455657 20028762 73 18344145895508265359 21049683 271 18261402169286489468 21133410 127 17825097358414874445 21267235 1 18340210679020296614 21344244 78 18201429298727567073 23559900 14 17676774270708328907 24771293 8 18057867230147294768 24771750 20 18045510974019260124 3004659 81 18041000630865569947 3411729 13 18264767851440713296 350125 39 18409450301901479045 3633792 109 18335134255815456799 46194498 28 17675927620394405204 5104073 3 18199459961780458746 6669772 16 18124597737150565980 67856867 119 18342177812928042225 9896288 288 17627517034288777744 9981440 41 17475506652577918520 > 649.78 12.76 4.13 1.35 15.54 4.51 0.17 -8.38 -1.68 -4.77 -0.48 -0.12 0.22 0.14 > 1413.625 > 352.8 > 2 5 10 $$$$