46497943 -OEChem-05122417453D 41 42 0 1 0 0 0 0 0999 V2000 -5.0169 0.6474 0.7284 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6701 0.7281 0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 3.1001 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -1.6485 -1.7665 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8594 -2.5246 0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 1.0505 -0.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 1.3074 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.6221 -0.6277 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4421 -1.6008 -0.6133 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 1.5634 -0.6742 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6043 0.4399 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 2.7509 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -0.5315 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 2.0100 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.6207 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 0.6179 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 1.5893 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 1.6784 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 0.3468 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -0.9439 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 -1.4299 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 -2.6700 1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 -3.3761 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 -2.8032 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1095 1.9411 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 0.9166 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 2.4231 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 3.3266 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 3.4395 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -1.5174 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 2.4301 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 2.6019 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 -0.5919 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 0.1625 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -0.8753 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -3.0850 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 -4.3441 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 -3.3130 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9429 2.8043 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 2.0776 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 1.8559 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 9 20 1 0 0 0 0 9 24 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 46497943 > 1 > 1 120 112 84 40 113 78 51 87 61 118 110 43 52 10 83 94 73 119 18 108 102 115 80 91 107 33 13 70 12 7 65 89 27 79 88 67 90 97 76 3 68 32 111 53 39 101 96 93 54 99 46 26 69 114 20 77 28 56 31 74 103 105 72 45 57 63 71 106 25 109 86 58 35 41 21 14 82 117 59 4 81 85 44 8 66 47 50 34 98 48 104 95 2 29 19 38 36 75 5 55 49 60 22 64 37 17 42 9 23 16 24 62 30 11 92 116 100 15 6 > 33 1 -0.33 10 0.29 11 0.09 13 0.13 14 0.57 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.3 2 -0.36 20 0.41 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.06 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.52 5 -0.52 6 -0.37 7 -0.51 8 0.91 9 -0.62 > 8 > 11 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 6 11 13 15 16 17 18 rings 6 9 20 21 22 23 24 rings > 25 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 02C5809700000001 > 77.7505 > 55.911 > 10074138 170 15607063804252725769 11014199 57 17761778768287270175 11045977 3 18341049635871141084 11370993 144 18130801044230472721 11405975 8 18412827953992407232 11552529 35 17773599515039333219 12616971 3 15936410031145479852 13583140 156 18131064982576534992 14251740 79 18339086990962933379 14341114 176 18341336612722284048 14461889 52 18271231812266227488 14659021 117 18192701470300559563 14844126 61 18262798600972992299 17844677 252 18413394224303811812 17913733 40 17631728396057296896 19958102 18 18187917344868134471 21065198 57 18410575076105293052 23559900 14 18411696569507578368 3383291 50 18187650262870606667 4015057 19 18130773586858737169 4073 2 18408884044907863248 508706 21 18335421296263103339 5104073 3 18271523109548327160 5364581 5 18194393626742790456 5924683 9 18270678792150729983 59755656 520 18265613192032283773 8863177 126 18341336621987231222 9709674 26 18409730702956991485 > 474.94 15.3 3.8 1.18 13 1.16 -0.08 -0.32 -0.69 -4.16 0.1 -0.03 0.33 2.65 > 984.523 > 272.6 > 2 5 10 $$$$