1875141 -OEChem-06191322093D 53 57 0 0 0 0 0 0 0999 V2000 5.4580 3.2211 0.4864 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 1.7480 1.8752 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 1.1520 -0.1425 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -3.3996 -0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -3.3017 -0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.6847 -0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -1.1826 -0.6102 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -0.4528 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 2.0613 0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -1.3209 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -4.7536 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 -0.6584 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -5.4429 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 -0.3500 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 0.8836 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9691 -2.7612 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 -2.4842 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 1.6929 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 -5.1658 1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 -4.9851 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 -3.1736 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9451 0.7079 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2757 1.9549 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 1.4188 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 2.9528 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 2.4257 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 0.6834 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 3.1153 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 3.9598 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 3.6962 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 1.8541 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 3.0753 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6212 2.1446 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -5.0531 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -5.1270 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -6.5249 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -5.7665 2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 -5.4558 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -4.1217 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -3.9247 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 -5.2431 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -5.5261 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -4.2000 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -3.0759 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -2.6022 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 0.4740 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.1974 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8587 -0.2670 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 4.0832 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 4.9450 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 4.4925 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1423 1.8085 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 3.9952 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 16 2 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 17 2 0 0 0 0 8 14 2 0 0 0 0 8 22 1 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 28 32 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 1875141 > 0.8 > 5 10 1 8 6 9 12 4 2 7 3 11 > 38 1 -0.34 10 -0.09 11 0.3 12 -0.03 14 0.26 15 0.11 16 0.72 17 0.45 18 -0.02 2 -0.34 21 0.06 22 0.31 23 0.31 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 1.16 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 6 0.33 7 -0.58 8 -0.57 9 -0.57 > 4 > 9 1 4 acceptor 1 8 acceptor 3 13 19 20 hydrophobe 3 6 9 15 cation 5 6 10 12 14 15 rings 6 18 24 25 26 29 30 rings 6 22 23 27 28 31 32 rings 6 5 7 10 12 16 17 rings 6 8 9 14 15 22 23 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001C9CC500000005 > 106.4842 > 45.965 > 10050765 1 18195529195902598657 10074138 170 17979620553105777569 10411042 1 17474393474527567471 10940486 97 18047195430217936828 1100329 8 18339364067614233382 11763715 3 16820823400020455524 12107183 9 18337380622205895296 12160290 23 17553792911177438829 12788726 201 17543357510758725740 13008946 113 17901120624373530556 13140716 1 18338235964108884751 13540713 5 17987227834669461717 13692114 37 18195803192639029523 138480 1 17978797809397492989 14790565 3 18411704291922229532 14866123 147 18266735973323150034 15042514 8 17761496193571357318 15131766 46 15401818552505097947 15230672 131 18410298030542423484 15400415 2 18411701019004734264 15420108 30 18341600521261103062 15664445 248 18122628249468145970 15775530 1 17840061693833907966 15815584 197 18268453290115817181 15927050 60 18342176678434736327 16087824 20 17330000599926650463 17913733 40 18271264776071815233 17980427 26 18340475665231910551 20642791 105 18196365042959789513 20642791 35 18198630930023281558 20739085 24 18335423405060591988 21033648 29 18201428242276771768 21049683 271 18048056080837407685 21133410 221 16032894109767221810 21796203 349 17404341436901132835 23366157 5 18263652766693648909 23558518 356 18338794644870829471 23559900 14 18050004390627142321 244849 19 17898601716638753649 249999 5 18268431235569502553 3091708 16 8973421720918028461 3380486 145 16971135972670459824 4017518 198 18202006543069952206 4058900 60 18339093609101653216 5104073 3 18266754489439178537 5265222 85 18267315416094095108 532947 4 18341338785985908924 5385378 56 18269282279102766769 6058803 2 17683238436992166916 6371380 46 18343864429506071560 6679774 75 18187086127258194338 79837 15 18267022953983457291 9896288 288 18192712465216384122 9981440 41 18410014377347497865 > 626.53 9.75 8.42 1 14.86 2.76 0.24 -4.28 2.73 -13.41 1.37 -0.79 0.35 0.42 > 1412.898 > 332.7 > 2 5 10 $$$$