72678256 -OEChem-03292410533D 67 71 0 1 0 0 0 0 0999 V2000 3.8831 3.9365 1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -2.7554 1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 2.6242 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -5.4360 -0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 2.9856 0.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 0.4942 0.3253 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -2.9122 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 0.8133 -1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 0.5562 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.8879 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.2927 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 1.0357 1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1796 -0.9405 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 2.3882 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 2.7800 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.5872 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 -0.9866 0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4300 4.3150 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 4.5995 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 3.4620 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -1.9236 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 3.7308 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 -3.1463 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -1.4790 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 1.3979 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.9059 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 -4.3416 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -3.0930 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -4.2936 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 1.6006 -1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3930 1.8982 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -6.6340 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0868 0.6363 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 0.4212 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 0.4690 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 1.1771 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 0.8255 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 0.6902 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 2.1262 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 2.9089 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 2.5505 2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 3.1990 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 3.3343 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.2948 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 5.0370 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6336 4.3485 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 5.4767 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8898 3.5743 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 2.4549 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -3.6135 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -0.8121 1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 -1.5497 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -0.9830 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6373 -5.2400 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -3.0666 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -0.1874 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -3.0473 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4867 1.0318 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 2.5387 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0877 2.4960 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 2.5006 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2762 -7.4431 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0144 -6.8953 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -6.5799 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3920 0.0030 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4364 0.0502 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9840 0.8994 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 1 0 0 0 0 2 57 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 72678256 > 1 > 1 42 37 33 28 45 38 14 47 6 9 25 44 17 12 34 13 18 35 26 27 24 29 43 15 11 22 48 5 40 41 46 32 7 3 30 16 20 36 2 10 23 21 19 8 31 39 4 > 39 1 -0.57 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 18 -0.1 19 -0.2 2 -0.68 20 -0.2 22 0.63 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.18 > 10.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 13 16 21 23 rings 6 21 23 26 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FB7000000001 > 77.0588 > 66.147 > 10165383 225 17909570663400911617 10411042 1 17836924504029806239 10930396 42 17830422048593918658 11045515 52 17690559680534516680 11578080 2 18335994159406933253 11763715 3 17618804461042677142 12788726 201 17324349092483601752 13540713 4 18113628889472511219 13757389 114 17400093357409174757 140371 6 18267586814459337616 14114211 68 18410859893263204045 14117953 113 18410290286537164084 14790565 3 18052840296701107200 14866123 147 17116932855528888706 14955137 171 17833853581049002705 15198563 99 17474387967978132956 15230672 131 18192156113287680172 15297060 5 18267588085955410025 15439362 3 18336542716588180333 15775530 1 18335148591952256043 15878777 1 14372925245224064472 16087824 20 16755500813568766857 16988056 13 17976518551605385381 19958102 18 17908429404738698756 20775438 99 18194655212743746703 21033648 29 17982162624116822425 21641784 216 17619646687150085070 23523766 6 18124030122857075095 23559900 14 18338507527060614699 24771750 20 18335709372567196372 3388396 114 17834147185635733334 46194498 28 18188480277747506421 508706 21 17478343384388059276 5265222 85 17760098706378422108 > 635.72 10.44 9.09 1.44 18.66 8.31 0.21 -8.44 -4.39 -17.55 -2.85 -0.16 -1.08 1.59 > 1359.203 > 351.3 > 2 5 10 $$$$