5282494 -OEChem-10191917523D 70 73 0 1 0 0 0 0 0999 V2000 2.4768 -0.2431 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 2.2239 -1.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 2.6818 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 2.4205 -2.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7077 -2.8342 -0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.0082 0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 1.3397 0.0964 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0925 0.4567 1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6242 0.5725 1.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1512 0.1391 -0.2636 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0862 1.0287 0.4378 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1152 0.8701 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 0.1183 -0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4235 0.8824 -1.4271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6616 0.7857 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 0.9922 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 -0.3146 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3319 2.8575 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2918 -0.6679 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 -0.2913 2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1327 -0.5804 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 1.5244 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 1.9992 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -1.0250 -1.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 -1.6206 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 -1.9210 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 2.0857 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7482 -0.6444 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -2.0045 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -2.5068 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -3.8986 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 -4.4178 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -0.5988 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 1.6060 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 -0.9128 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 1.5019 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 -0.1542 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 0.3861 -2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 1.6968 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -0.0224 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 0.1749 2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 1.9214 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.3484 2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 0.0260 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 3.4374 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 3.0917 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 3.2613 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -0.9640 2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 0.7120 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -1.4691 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 0.0802 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 2.1553 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 2.0509 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 1.4702 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 -1.5872 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2737 -0.1738 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 2.6183 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5969 -2.1619 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 1.1355 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 2.8651 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 -1.9278 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -2.7036 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9632 1.6825 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -1.8040 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 -2.5341 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 -4.5983 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5079 -3.8689 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1765 -5.4135 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 -4.4915 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8039 -3.7564 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 63 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > 5282494 > 1 > 1 10 5 8 4 7 6 9 2 3 > 21 1 -0.43 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.68 5 -0.57 57 0.4 58 0.15 6 -0.57 63 0.4 > 8.8 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings > 32 > 7 > 0 > 0 > 0 > 0 > 1 > 15 > 00509ABE00000001 > 93.8732 > 60.998 > 10319926 262 15266797532576173367 10498660 4 16226039033385285541 10674148 151 17897166823087279449 11135926 11 18191891096071259176 117089 54 18409735079682712263 12107183 9 18057053406484613641 12166972 35 18341332210897705454 12236239 1 17488756708295556073 12422481 6 15267065779185351716 12633257 1 14907892825503048641 13140716 1 14978023963626667485 13533116 47 18272087248938748171 13540713 5 18269576969741358960 13583140 156 17418081127570171593 13782708 43 18410008819043008030 14068700 675 18268709412196043618 15219462 58 18195837221512520296 15324884 4 16879941735549426328 15361156 5 18115038397989530996 15419009 47 17975412408515883716 15475509 35 17917422180955397562 15510800 12 18334014986542392234 16728300 4 17775281626170185591 17349148 13 17417541327458547613 1813 80 17632020843900833145 18393751 57 17695325355209913096 19303781 99 18339627963480043774 19315092 285 17775281643297132074 19319366 153 17771898596331724864 20645477 70 18261108603812803144 20775438 99 18189053273603370898 21033650 10 17023178259173648709 21344244 181 18041279958849763491 21344244 246 18334864918585058766 21682296 61 18341331102374253927 22182313 1 16516267256229090480 22393880 68 16660637496979916379 23559900 14 17458348554646074572 23569914 152 17756959265572972239 239999 70 17676759976698744512 2748736 6 8069444995196608606 34797466 226 17386002940211728541 3862424 121 17896626018397498347 3886686 26 16122498882048369415 392239 28 15697701667008894967 44802255 64 16525026070137703284 460360 51 17560247916311150365 46194498 28 18040991865264340532 474113 269 17346021304729034775 484985 159 18054789477308633683 5104073 3 16702020898420277387 70251023 43 18335983086675100874 7970288 3 18271243794877680870 > 623.33 15.05 3.82 2.04 2.63 2.92 -0.47 18.85 3.76 7.22 1.23 -1.06 -0.72 -0.25 > 1322.525 > 343 > 2 5 10 $$$$