24882109 -OEChem-04192413463D 58 61 0 0 0 0 0 0 0999 V2000 4.1776 4.7952 -0.8240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0303 -0.5535 -1.8247 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 -0.4227 0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 -0.2307 0.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.0921 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 0.2311 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -0.9877 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 0.6441 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4038 -0.7869 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 1.1270 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 1.4421 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5903 -1.6960 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 0.1330 -2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -0.9472 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 -2.2422 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 2.0189 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -0.6725 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 -1.9365 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -2.3765 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -1.3872 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -2.6510 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 3.0364 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 1.8601 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -3.1393 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 -2.4677 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 3.8950 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 2.7188 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 3.7362 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9069 -3.2324 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8741 -0.5939 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 1.0494 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 -0.2163 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 -1.7419 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 1.0792 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3508 1.4643 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 2.4347 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 -2.5176 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 -2.1294 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 0.9553 -2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 -0.6350 -2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -2.7631 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -2.6813 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 -2.4532 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 0.0817 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -2.1530 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 -1.1648 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3472 -3.4147 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -3.2472 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -4.1623 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 3.1729 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 1.0841 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.3924 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 -1.4427 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 4.6827 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 2.5851 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4322 -3.2911 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 -4.2514 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -2.7314 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 24882109 > 0.8 > 1 44 49 29 32 34 24 52 18 46 35 25 60 51 14 4 57 40 33 11 9 38 48 59 28 42 53 50 56 45 31 55 20 37 26 39 13 30 58 54 6 12 43 22 27 41 36 17 15 21 19 10 5 23 47 16 7 8 2 61 3 > 36 1 -0.18 10 -0.2 11 -0.15 12 0.23 13 0.23 14 -0.02 15 0.18 16 0.05 17 -0.15 18 -0.15 19 -0.14 2 -0.46 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 26 -0.15 27 -0.15 28 0.18 3 -0.81 36 0.15 4 0.33 44 0.15 45 0.15 46 0.15 47 0.15 5 0.45 50 0.15 51 0.15 54 0.15 55 0.15 6 -0.18 7 0.27 8 0.27 9 -0.33 > 7.2 > 7 1 29 hydrophobe 1 3 cation 1 4 cation 5 4 6 9 10 11 rings 6 14 17 18 19 20 21 rings 6 16 22 23 26 27 28 rings 6 2 3 7 8 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BABBD00000001 > 79.2245 > 35.523 > 10930396 42 18046592713441351666 11135926 11 18267312117400429977 11331351 85 17771642152049661464 11497681 19 17844250615063697318 11578080 2 17458346393924012671 12166972 35 18343864394433878251 131258 43 18059305296903951196 13257819 101 17315335167510639317 133893 2 18117021981317175953 13540713 4 17969234502315112795 13540713 5 18129679542729500521 13757389 114 17621331134600746448 14068700 675 18201155434379533232 14508225 48 18265616485754663108 14556957 393 17972623016878849636 15082195 135 18269550701262122074 15400415 2 17618237534551783364 15439362 3 18335985375592495744 15927050 60 17981056515930131430 167882 2 18337677515291953632 16994733 274 14273751654715730494 17852330 134 18337663127943219349 1813 80 18201162031417878630 18222031 100 18339073792112123554 20554085 129 17984412207864331920 20771845 165 18113896117410257149 20775438 99 18123448726035480735 21304303 282 17119986177733135384 21344244 246 18411421752135994748 21424621 283 11386668303136029822 21927370 108 18049467875833197794 23559900 14 18411136956669828571 24771293 8 18271523118359599928 249057 3 18197777701180754345 25147074 1 18131084718621180321 4015057 19 18336275591038326235 4017518 198 18124042493175712620 44802255 64 17249234826430745508 46194498 28 18335123307658885775 5081480 168 18041264509429627295 5385378 56 18266190602381033225 5969126 39 18197215837426531334 6669772 16 18196098961325242124 6700243 42 17412493250827652150 7471813 234 18272650108587216345 > 592.56 14.77 5.42 1.57 17.12 4.98 0.37 -11.11 8.22 -13.08 1.1 1.15 0.02 0.42 > 1247.56 > 338.5 > 2 5 10 $$$$