11213350 -OEChem-04232412453D 85 88 0 1 0 0 0 0 0999 V2000 1.6782 0.4000 2.6436 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0739 -0.9853 1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 1.1362 1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 0.5611 -0.9150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3949 1.6498 -0.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4519 0.3154 0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7806 -0.5636 0.4805 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4127 1.1266 0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7609 0.0969 -0.5662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8340 1.0590 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -0.0678 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 2.0800 0.2265 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7524 0.9303 1.7017 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3573 1.8946 -1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 0.2060 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 -0.4442 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 2.5147 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -0.4754 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -0.7519 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 3.0517 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -2.0555 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 -0.3659 0.8895 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9549 1.4443 0.6024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8849 -1.0186 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 0.4721 -1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 -1.8654 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 0.1409 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 2.4501 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -0.5453 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -1.7582 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -3.0357 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5530 -4.2076 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -3.3894 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 1.2959 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 0.1375 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 1.1426 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 1.1184 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 2.0745 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -0.1227 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -1.0702 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 2.9517 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 1.8855 2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 2.5438 -2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 0.9677 -2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 0.6990 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -0.7785 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 2.2482 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 3.6091 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 0.5713 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 -1.0221 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -1.2735 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -1.4716 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.5723 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 3.5131 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 3.0197 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 3.7664 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 -2.3501 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 -2.7282 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -2.3144 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 0.6900 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 -2.1082 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 -0.8430 2.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1928 0.2276 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 0.3626 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 1.5268 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4426 -2.1247 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -2.6343 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -1.9536 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 0.3081 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 -0.6178 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 0.3048 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 2.1230 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 2.6114 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 3.4190 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3911 -0.8408 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 0.2824 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 -0.7834 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 0.1341 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -1.5539 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 -4.6957 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9655 -3.9001 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 -4.9393 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5188 -2.5344 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -3.9403 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -4.0329 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 69 1 0 0 0 0 2 22 1 0 0 0 0 2 75 1 0 0 0 0 3 23 1 0 0 0 0 3 76 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 2 0 0 0 0 30 79 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 M END > 11213350 > 0.8 > 1 8 3 5 6 2 7 4 > 15 1 -0.68 13 0.28 2 -0.68 22 0.28 23 0.28 29 0.14 3 -0.68 30 -0.29 31 -0.28 32 0.14 33 0.14 69 0.4 75 0.4 76 0.4 79 0.15 > 6.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 16 25 26 hydrophobe 3 31 32 33 hydrophobe 5 5 8 12 14 17 rings 6 4 5 6 8 11 13 rings 6 4 6 7 9 10 15 rings 6 7 9 16 18 22 24 rings > 33 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00AB1A2600000001 > 155.8845 > 61.025 > 10906281 52 13984663599464777617 117089 54 17910966738585296726 11991303 11 17610058971003995132 12236239 1 17489309736716040461 12422481 6 17845941701709527500 12623949 98 17391102551907946754 13533116 47 18273496784417399288 13583140 156 17701537539580856144 13692114 37 16696703458488985441 13757389 114 14939187421558517069 13782708 43 18335981995426925303 14004853 49 17905330985567546556 14739800 52 12319465329071983142 14840074 17 18202284676072139006 15475509 35 17846207916905182418 15475509 8 17895758383268134197 15484559 13 13710846012677369778 15510800 12 18335980849567566298 15664445 248 16877947161611921948 16728300 4 17630612219244755863 17349148 13 17916595374640178009 17909252 39 18114738219063346698 20567600 75 18334010597063930373 20775530 9 18268147557691638310 21033650 10 16298950819246042684 21267235 1 16515965973733213321 21279426 13 17968370174432547757 21421861 104 17418381277132984292 21641784 216 15864062135614164293 21682296 61 18409451349710209455 23559900 14 17530689809514074735 23569914 152 17470129624095509127 23569943 247 18339640015179388123 239999 70 17749387118229560224 3004659 81 15213562491554448216 345986 75 17632295619455802538 34797466 226 17386011710149994100 3886686 26 15834832538651121846 404807 14 17837779919676078702 4093350 32 18263080067233582892 437815 12 18333733502674403581 46194498 28 17821732762648913860 474113 269 17131260252141584887 5104073 3 15553881234534035747 513202 73 18341335474766687361 59755656 215 17530677714938773547 6086070 43 17060044931509056505 6608658 132 14635148962996170878 6700243 42 16805883970815311446 86090 222 18187368718784048618 > 661.52 15.52 3.47 2.08 4.04 2.12 0.4 11.47 -0.38 -7.6 -1.04 0.92 -0.06 1.97 > 1373.509 > 377.4 > 2 5 10 $$$$