68738902 -OEChem-04262402563D 66 68 0 1 0 0 0 0 0999 V2000 -4.9901 -0.1929 -1.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6619 2.7669 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8953 -1.6729 -0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -0.1871 -0.6699 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 0.4450 -0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -0.1772 0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 1.0549 1.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 -0.3957 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 0.2569 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -0.6367 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 1.1419 -1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -0.8412 0.3786 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3908 -0.3768 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 -2.3726 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 0.7815 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 -0.2869 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6937 -2.9306 1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 2.0939 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5818 -1.0069 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 0.9444 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 2.4450 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 1.4865 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 0.2013 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8794 -0.4958 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1332 1.4556 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1551 0.7355 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 1.8221 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 1.2801 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2123 0.4860 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9824 -1.0178 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7312 -3.0840 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7276 -3.7221 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 -1.2318 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 0.5121 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 0.7914 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.6473 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 -1.5889 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -0.7085 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 2.0659 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 1.4049 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6942 -0.4356 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 -2.8486 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0346 -2.7072 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 -4.0148 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7694 -2.7457 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 -2.4956 2.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 2.8615 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4092 -1.9563 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 1.5173 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 3.4710 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 -0.6139 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6746 -1.0535 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3477 2.4147 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1652 1.1341 0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 0.9961 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 2.3496 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 0.3263 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0778 0.8055 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2569 0.7099 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 -1.3607 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 -1.2694 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9021 -3.4497 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 -3.3474 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5783 -3.3580 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7517 -3.4592 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6286 -4.8112 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 27 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 23 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 68738902 > 1.4 > 1 102 81 30 22 93 86 95 78 15 67 9 109 71 5 103 104 97 29 96 89 42 73 49 92 108 82 79 62 75 37 57 48 65 88 6 43 3 45 34 76 77 59 90 106 27 68 28 56 84 10 18 53 70 110 44 100 72 39 54 23 63 80 107 46 94 105 31 24 61 25 74 85 35 38 12 98 91 26 21 101 13 14 83 99 47 69 32 41 66 7 87 50 8 52 60 58 40 36 20 16 4 11 19 55 64 17 51 2 33 > 37 1 -0.57 10 0.37 11 0.37 12 0.2 13 0.57 15 0.41 16 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.3 3 -0.56 30 0.28 31 0.28 4 -0.66 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 57 0.37 6 -0.62 7 -0.73 8 0.3 9 0.3 > 13.2 > 9 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 7 donor 3 5 6 15 cation 6 16 19 20 24 25 26 rings 6 4 5 8 9 10 11 rings 6 6 15 18 21 22 23 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0418DF5600000001 > 88.0637 > 45.671 > 10076449 9 17095523980591611517 10209105 3 18264204721757983442 10533779 47 18412553110529838562 10577160 183 17346307194952867565 10580692 12 18408602565182556648 11135926 11 18041267838504528059 11315181 36 18263081175977943983 12013929 2 18409164386271683445 12522641 24 17418086625713717434 13383668 40 18337671897759846942 14150023 24 17489869341106242991 14202775 3 18335986467300744379 14216079 64 18411136919043478162 14359421 15 17969784074311271954 14444916 359 17894347769895084314 15131766 46 16984322862568573688 15461852 350 17774725385498310861 16067689 302 18341895135804419110 19301679 30 18131073676624154448 19841028 212 18410854344618807642 20105231 36 17676485038699214770 20554085 129 14189573031897941790 20609170 94 10882843522066595872 21130935 74 18269834384199896794 21150785 3 9367352543816039049 21267235 1 17894624864358476540 21781055 127 16878231848765149221 21792965 39 18334023791615784723 23522609 53 17460338713906247781 246663 6 16877938347516356960 2835820 83 18268994182109808134 2851757 41 18198342855006930062 3418910 222 12612749112242082303 3525247 94 18059849593672443031 3552219 110 13118279257125223863 395649 100 11023817388938910893 4073 2 17823421668317326819 437795 160 13326559787692680477 4561138 5 17560798875512551856 5470011 282 12685085978217429064 6201320 215 17489028146298018321 67123 10 8142087567494125704 > 621.01 35.17 3.02 1.28 25.42 2.1 0.17 17.86 -4.62 7.49 0.07 -0.55 0.17 2.47 > 1289.164 > 351.8 > 2 5 10 $$$$