24825425 -OEChem-04232403083D 70 74 0 1 0 0 0 0 0999 V2000 -2.5867 -0.2159 -0.9178 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 -0.7575 0.1582 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0253 -2.2828 0.2645 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2039 -0.1716 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 -2.5468 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 -2.9668 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -1.3074 2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -0.6657 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.8721 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.6131 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -2.1956 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 0.3813 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 -3.4703 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 0.7884 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 1.6491 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -1.3875 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 1.7540 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 -0.3892 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -3.4058 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 2.0050 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 2.8643 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -1.5510 -2.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 3.0584 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 2.3559 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2269 0.2127 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -4.6835 1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -0.7997 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 2.1988 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 1.5852 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 4.2750 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 3.4141 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 4.4502 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 -0.9365 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 -2.6082 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 0.7440 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 0.0676 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7499 -3.4638 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -2.6294 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 -3.3111 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -3.8346 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 -1.1970 3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -1.3480 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 -0.6973 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -4.3334 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 -3.6708 -0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 -0.0197 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 1.5339 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.5177 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0075 2.3685 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 -1.4588 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -2.5592 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 -3.2450 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 3.6586 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -1.1559 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -2.6065 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 3.4247 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1317 -0.3871 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -4.8597 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1337 -5.5493 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -4.6141 2.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 0.2640 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -1.1841 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5691 1.4023 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2773 2.0540 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 5.0984 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7688 3.5509 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 5.3960 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 -0.5298 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 -1.9862 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7424 -0.3910 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 9 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 20 1 0 0 0 0 14 46 1 0 0 0 0 15 21 2 0 0 0 0 15 47 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 25 2 0 0 0 0 18 50 1 0 0 0 0 19 26 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 28 2 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 30 2 0 0 0 0 24 29 2 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 33 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 M END > 24825425 > 1 > 1 32 41 57 34 14 52 12 31 71 17 69 4 42 35 58 46 54 20 23 47 8 40 64 36 19 11 49 37 5 29 10 51 30 18 33 44 45 38 67 56 65 28 70 55 48 25 2 9 22 43 13 15 59 27 26 21 66 53 16 63 62 24 3 7 68 60 39 6 50 61 > 37 1 -0.87 10 0.03 11 -0.14 12 0.1 13 0.14 14 -0.15 15 -0.15 16 -0.29 17 -0.15 18 -0.15 2 0.51 21 -0.15 22 0.14 24 -0.15 25 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.15 43 0.4 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 53 0.15 56 0.15 57 0.15 6 0.14 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 8 -0.17 9 -0.14 > 8.8 > 9 1 1 cation 1 1 donor 1 26 hydrophobe 1 33 hydrophobe 5 2 3 4 5 7 rings 5 2 3 6 8 9 rings 6 10 14 15 20 21 23 rings 6 12 17 18 24 25 29 rings 6 20 23 28 30 31 32 rings > 33 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 017ACE5100000001 > 113.6428 > 46.033 > 10290309 65 17695073588490300720 10305334 12 18048567578100884330 10439779 11 18339074878617029699 10930396 42 18268689673059023658 11049842 53 18044670921175970580 11456790 92 18044383712607271433 11578080 2 18267315394307132133 12107183 9 18192408944373256624 12160290 23 16895982140845024142 12422481 6 18125422345755599056 12549972 3 17968673644026381203 12788726 201 17616542756987070314 13140716 1 18264479749466069200 133893 2 18130802152110632043 13402501 40 18410014303779165884 13540713 4 18266470982251644687 14020679 6 17967800644193675282 14068700 675 17702946916172415896 14849402 71 18339086978162927361 14856354 85 16300341920520078128 15064986 96 18270958068183215936 15439362 3 18270681004038243124 15775530 1 18188504578682880219 17980427 26 18266436802949409079 18608769 82 18115043973785710131 20642791 35 18271804597093343844 20771845 165 18340205314179083996 21033648 29 17911505812050362257 22182313 1 18265066901708019887 23559900 14 18413388743714454653 244849 19 18186814577855621443 3493558 16 17485912056939521513 376196 1 17843110670122438816 5081480 168 17914368807216207284 508180 173 18127142874392323905 5265222 85 17547018889392320948 6086070 43 18411984632943152155 9896288 288 17829601017864480360 9981440 41 18193546990552431465 > 674.14 11.07 5.94 1.86 10.96 1.16 -0.46 4.46 3.12 -7.67 -2.59 -1.54 -0.87 2.53 > 1468.099 > 369 > 2 5 10 $$$$