22525634 -OEChem-04232407443D 53 56 0 0 0 0 0 0 0999 V2000 1.8031 0.8945 0.3460 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 0.0246 -0.3766 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -2.8339 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 1.2295 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 1.5590 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 -0.1565 -1.7014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -0.7691 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -0.0709 0.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -0.7169 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 -2.7457 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 -3.2721 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -1.2939 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -0.9600 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 -2.3928 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -0.4313 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 1.2541 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 -3.6028 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -4.6449 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 1.8228 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 1.7263 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 1.5699 -1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 1.2226 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -4.9705 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -5.4903 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7034 2.1257 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 1.8542 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 1.5070 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 2.6910 -1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5585 2.1038 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5325 0.8764 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 4.0333 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 3.4460 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 4.4108 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 0.6353 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 0.8252 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -3.2232 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1619 -5.0737 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 1.5927 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 0.9706 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -5.6308 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 -6.5550 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0729 2.6058 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8600 2.8579 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 2.0953 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3506 1.4754 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 2.4199 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 1.3698 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2175 0.3972 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5912 1.1387 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4330 0.1418 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 4.7849 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6936 3.7405 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 5.4560 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 34 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 30 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 32 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 22525634 > 0.8 > 2 16 10 9 15 4 11 13 3 12 8 7 6 5 14 1 > 47 1 1.5 10 0.09 11 0.09 12 0.35 13 0.21 14 0.47 15 -0.14 16 -0.01 17 -0.15 18 -0.15 19 -0.14 2 1.45 20 -0.01 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.42 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.65 8 -0.75 9 -0.64 > 6 > 13 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 10 11 12 13 14 15 rings 6 10 11 17 18 23 24 rings 6 16 19 21 22 26 27 rings 6 20 28 29 31 32 33 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0157B6C200000002 > 86.0633 > 66.067 > 10165383 225 18342747342766028299 10190206 1 18270951449638619567 10369192 42 18409168809708424317 105312 117 18410856598589953078 10670039 82 18409725192598924957 10675989 125 18124038927376410224 10940486 97 18190462864615955764 11049842 53 18116177526490545942 11059845 2 18194933380420891034 11136131 41 18188768323681204251 11763715 3 17108488597463126014 11796584 16 18269559494215009810 12107183 9 18261659399652550386 12144603 126 18113614630735365960 12293681 160 17918276428449180409 12422481 6 17750221513851834972 13757389 114 18265623263097155148 14294032 229 18341898532690305899 14347329 18 18410567405446885248 14790565 3 18410291415174442320 14856354 85 16371011857794598170 15064981 113 18410853295891998156 15163728 17 18408886209286257879 15230672 131 18409446982688857322 15297060 5 18341897372385017608 15326921 28 18339628014871464624 15419008 42 18059871567004262790 15420108 30 18408877434621015082 15439362 3 18266461996836806281 15513586 35 16953392483423208076 15927050 60 18341610387075990351 16988056 13 17471844806051903221 16990350 14 18266177223367735144 19053607 189 18266162955819395865 19304152 47 18335988593256398953 19304671 126 17630615526491360805 19309040 13 18127684942758545797 20238998 120 17402329270245034850 21133410 127 17970627372530540765 21756936 100 18412259558258000501 21987440 362 18262803960733183030 23522609 53 17677062364678705500 23559900 14 17982161228484020419 24771750 20 18269557135418693303 3388396 114 18198319803247390261 4015057 19 16343141475840462944 4058900 60 18410856521090904154 4107672 100 18265060300934084364 4353968 344 18271518801221849870 4516262 110 18339074875188109437 5219985 13 18410855443022379653 5265222 85 18339644554996281768 5385378 56 18267875994887367801 563151 97 18411692180393549183 581034 39 18334858320413174301 59521270 166 18334579032682644932 6371009 1 18335972177595884453 6700243 42 17476685255906618422 6703917 75 18411144670425856188 7288768 16 18113339679032808137 9896288 288 18261959668789684554 9981440 41 18409450289090580099 > 647.51 16.97 7.23 1.09 21.8 8.93 -0.01 -26.24 0.95 -6.25 1.04 0.29 -0.58 0.22 > 1393.218 > 355.6 > 2 5 10 $$$$