25817951 -OEChem-04242413143D 51 54 0 0 0 0 0 0 0999 V2000 0.8998 -0.7782 -0.9394 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -4.5261 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5343 -0.5575 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 3.5009 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7079 2.3933 1.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 3.3787 0.2190 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2251 2.3950 -1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 0.3583 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 1.5530 -0.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 1.4837 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 2.3904 -0.7415 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -4.4782 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 -3.1299 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -1.9813 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 -2.2102 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -0.5817 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 -3.5546 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 0.1664 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9538 -5.6228 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -4.7257 -1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 0.0763 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 2.2674 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 2.2969 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 2.2355 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 2.3490 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 2.7192 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 2.4931 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 1.1447 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 0.5024 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -0.7595 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7462 -0.7984 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 -3.1312 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -2.9945 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -3.8479 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.5750 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -6.5898 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -5.6550 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -5.5193 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -5.6368 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -3.9104 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 -4.8306 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 1.8387 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 3.3298 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 3.1082 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 1.6246 1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 2.3441 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 3.0482 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 3.0653 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.8928 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1879 -1.5428 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 -1.5371 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 26 1 0 0 0 0 7 26 2 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 27 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M CHG 1 6 -1 M END > 25817951 > 1 > 1 11 91 43 26 6 110 119 100 45 57 97 67 92 47 65 68 15 58 87 71 64 115 96 111 103 8 109 69 27 102 88 85 35 93 77 54 42 48 49 101 117 12 80 28 114 19 53 74 16 41 90 95 83 81 60 21 44 61 73 2 99 39 116 72 18 105 75 22 113 104 29 20 106 78 9 63 66 79 62 38 112 70 10 82 98 36 107 3 46 94 50 55 33 7 89 40 30 24 25 56 108 86 34 76 31 32 23 59 37 84 51 5 52 17 118 13 14 4 > 33 1 -0.08 10 -0.42 11 -0.73 12 0.28 13 0.18 14 -0.18 15 -0.14 16 -0.09 17 0.46 18 0.1 2 -0.56 21 0.72 22 0.69 23 0.36 24 0.19 25 0.57 26 0.91 27 0.48 28 -0.04 29 -0.15 3 -0.57 30 -0.15 31 -0.01 4 -0.57 46 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.9 7 -0.9 8 -0.28 9 -0.42 > 7.8 > 14 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 19 20 hydrophobe 3 6 7 26 anion 5 1 14 15 16 18 rings 5 8 28 29 30 31 rings 6 2 12 13 14 15 17 rings 6 9 10 16 18 21 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0189F35F00000001 > 59.7343 > 71.236 > 10074138 170 18337935875097770442 11135926 11 18338508639922083029 11719270 70 18337390418609669629 11991303 11 18186800309620576159 12788726 201 17903919208115200066 12925494 130 18339638945895853842 13004483 165 17837770397685902718 13140716 1 18123480637352111987 13692114 37 18341884221632279207 138480 1 17401771817580032021 14150023 79 18264203604944829357 14790565 3 18338797810335170076 14866123 147 18411134753694587538 15042514 8 18050577540626575867 15230672 131 18336274449479235262 15320294 125 17970333838376840906 15403338 16 16808123603023018282 15420108 30 18339071580404243915 15664445 248 17480588144391812759 16110190 28 18409158906341605560 16728300 4 18040428893504013923 19301679 30 17904764732177678266 20775438 99 16746738852202761676 20775530 9 17907013238136146514 21478907 32 17906452482378283039 21703447 108 17550664852173421176 22033318 11 17257977043473156187 22223350 30 17984425406493420265 3298306 158 18341050697076196860 3383291 50 18411694383231698283 340366 18 18260270746331597220 38695281 34 18338516335542757505 4017518 198 18270398287726144878 4093350 32 17130430069381690909 463206 1 17040070413168424994 508706 21 18342183293053364558 532947 4 18196375814288985342 5385378 56 18124321502023472201 6371380 46 18271520902178288456 6823239 73 17913798221781079062 79837 15 18412832382129952914 9961470 85 18341040823421455474 9981440 41 18337677408514013673 > 585.79 10.62 7.29 1.13 15.03 8.23 -0.01 -6.51 -2.2 -9.81 0.31 0.13 0.21 -0.14 > 1258.184 > 326 > 2 5 10 $$$$