60187643 -OEChem-04252423243D 74 78 0 1 0 0 0 0 0999 V2000 -2.3923 3.6271 -0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 4.7065 1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -4.7003 -1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7706 0.4301 -0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 1.9767 0.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -2.9536 0.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 2.5374 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 -0.2463 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.6356 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 0.6371 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2817 -1.3977 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -0.8485 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 2.8506 0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1957 2.0165 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -2.4380 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 -1.9349 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 0.3168 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 2.5082 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 1.6465 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 1.5253 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 3.5672 1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 1.8954 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 1.9394 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -0.8747 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -4.2924 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 1.1122 0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 1.1592 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 1.4051 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 1.5970 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -5.2806 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 -0.8186 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 0.4005 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 -6.6896 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -7.7256 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 1.7104 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 0.0922 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 0.8379 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -0.9939 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -1.9249 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -1.2965 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 -0.0590 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 3.5998 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 -2.0057 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5861 -3.2318 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 -2.3836 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 -1.5205 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 0.5902 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 3.5229 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 2.9258 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 3.9144 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 1.6168 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 2.9666 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 3.0090 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 1.6905 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -1.8404 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3239 1.3631 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5044 0.0382 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 0.0873 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2615 1.4440 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4147 0.7783 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8544 2.4485 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 2.5773 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -5.2324 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -5.0148 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 -1.7428 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 5.1500 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 -6.7350 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -6.9706 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 -7.7454 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 -8.7233 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -7.5054 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4653 1.5464 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 2.2003 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 2.3414 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 1 0 0 0 0 2 66 1 0 0 0 0 3 25 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 29 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 31 2 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 60187643 > 1 > 1 13 5 36 28 9 16 43 29 44 37 10 49 23 31 32 46 19 40 33 3 20 35 6 27 38 45 24 18 50 42 26 7 52 12 17 25 39 14 4 53 47 41 8 34 2 22 30 51 11 48 15 21 > 30 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 0.3 16 0.3 18 0.57 19 0.06 2 -0.68 20 -0.15 21 0.28 24 -0.15 25 0.57 29 -0.15 3 -0.57 30 0.06 31 -0.15 32 0.08 35 0.28 4 -0.36 48 0.27 5 -0.66 55 0.15 6 -0.66 62 0.15 65 0.15 66 0.4 7 0.03 8 0.18 9 0.3 > 9.8 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 5 7 10 14 17 20 rings 6 17 20 24 29 31 32 rings 6 19 22 23 26 27 28 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039663FB00000001 > 82.5666 > 66.147 > 102385 1 17907295812002493209 11135609 187 18338797806098731872 11135926 11 18122057603450398797 11421498 54 17630890409199194113 11445158 3 17753027437619670310 11488393 25 17976260132424121267 11763715 3 17109336320696260135 11991303 11 18188216501724062326 12608794 3 18053689115857978683 13540713 4 17914050069794514728 13911987 19 18410573942429287845 140371 6 17253983672605570481 14790565 3 18341057306804642201 15131766 46 15504376840564480716 15444296 7 17823150079828317876 15775530 1 17910106155106826024 15849732 13 17603873295154150156 16090146 7 18268452190657268096 17980427 23 12108084236423877789 19309040 13 12865893746598722455 19319366 153 18339351955806179831 19427546 20 18191877932117901228 19958102 18 18338522937366538540 20028762 73 18199744743786820399 20775438 99 17624378229102304589 21344244 181 18200882785487152822 23559900 14 18271241729409874816 283562 15 18127979611352874880 3178227 256 18410867551231883537 3383291 50 18340205173003949194 4258327 124 17750255728141986660 4409770 3 18336835280858290299 484989 97 18265898132714850881 6669772 16 18340491062700560206 6700243 42 16115718078029330919 > 681.86 11.97 8.89 1.37 6.7 24.92 -0.08 -13.1 5.14 -2.55 -2.87 -0.99 -0.23 0.2 > 1456.2 > 374.4 > 2 5 10 $$$$