41747301 -OEChem-05092401123D 43 46 0 0 0 0 0 0 0999 V2000 7.2144 -2.7609 0.6077 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 1.3215 0.5873 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 1.9918 -0.9145 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 2.4473 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 1.2177 1.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 1.1479 0.3822 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -0.1872 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 -1.7167 2.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 1.4608 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 0.5639 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 1.5865 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 1.0693 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 2.0739 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.9770 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -0.1540 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -0.3109 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 0.7871 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 -1.4189 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -0.0301 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8763 -1.4221 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0944 0.8119 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3606 -2.5600 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 -1.1712 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 -2.4361 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -1.4042 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 -0.3006 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -1.5833 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 2.4657 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 -0.4666 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 0.5316 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 2.2811 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 0.6137 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 2.0592 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0941 0.3770 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 2.0921 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 3.0894 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2169 0.9384 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -2.2827 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 1.6701 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 -3.5538 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -1.0752 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 -3.3244 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -0.2870 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 27 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 M END > 41747301 > 0.8 > 1 74 54 19 52 13 22 39 40 33 48 56 23 67 65 8 51 29 60 12 11 31 57 41 66 43 64 49 72 69 75 68 20 50 16 24 58 46 15 61 42 55 32 30 35 70 63 28 53 2 71 37 36 44 9 62 47 59 45 17 5 14 73 21 38 27 3 4 25 26 6 34 7 18 10 > 32 1 -0.18 12 0.36 13 0.36 14 0.2 15 -0.01 16 0.23 17 0.04 18 0.07 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 -0.15 27 0.48 3 -0.08 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.85 7 -0.57 8 -0.56 9 0.18 > 4.2 > 8 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 3 7 14 16 17 rings 6 15 18 19 22 23 24 rings 6 16 17 20 21 25 26 rings 6 6 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 027D036500000001 > 46.1807 > 40.688 > 10 15 12895071829829184566 10369192 42 12035737478779261955 105312 117 13406794436610434392 11315181 36 18343303686390192037 11545043 162 17418371393753911712 12236239 1 18342739590329427252 12596602 18 16559031618783188770 12616971 3 18262252061356677656 12760667 363 18412544310004438407 12892183 10 13901643925589222157 13761468 95 17098319914787977645 13782708 43 17274548633697019398 14068700 675 17346029095741342471 14211702 104 18130793330633227054 14251740 79 18186517713873665683 14461889 52 18337946896801243736 14931854 50 18041542725064736455 15064986 266 18114192938383899273 15082195 135 17459198550444410284 15183329 4 17385714798960659490 15188451 53 17846771918824469375 15250474 111 18410853244252597898 15274700 147 13849896764143746350 17857418 61 18410292514817900100 18393751 57 10375878515337147749 18927931 339 18272098209900756165 19958102 18 17822008701370912682 20028762 73 18340763759471421478 20567600 247 18410288112814155030 21585483 132 18188475901266113362 22393880 68 17095800039619492664 2303208 19 16056611936887413340 23081809 10 18411142433365001852 23522609 53 18196120835662888628 23559900 14 18188488093933915424 23569914 152 16087232089779915214 249057 3 18188210901424870453 25122255 55 18341620265874960150 3004659 81 18260258677140334668 3504750 166 18051127000530695744 397830 11 17489289916095824842 4015057 19 18114470070785118688 4073 2 17967822682261558080 439807 62 18337954601461129215 484985 159 18273494585789925663 5085150 59 18130777937117153063 5104073 3 17704074022843951288 531348 171 18336261250258660117 559249 180 18339359669809866997 5718773 13 17843955069673547599 6431902 208 18410578417621549922 7495541 125 17989486338436446824 > 538.53 18.22 2.86 1.63 21.19 0.93 -0.37 11.55 3.64 -0.62 -0.33 -2.47 0.3 -2.19 > 1135.612 > 302.8 > 2 5 10 $$$$