3505101 -OEChem-04192414453D 38 41 0 0 0 0 0 0 0999 V2000 -2.6278 -1.2201 0.4921 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -1.6346 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.9232 -0.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 1.9019 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 0.2642 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 0.9906 -0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 1.1014 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 0.4298 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 1.0069 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 0.3575 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3295 -1.2165 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 0.0589 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 2.4936 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.3997 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1788 -2.5727 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 3.1429 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -0.3387 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 -2.2232 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 0.7398 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2508 -2.2668 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0854 0.2886 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5939 -2.0127 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0079 -0.7523 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.0151 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -0.7265 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 3.0945 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 2.9725 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -0.7455 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -3.5688 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -2.5648 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 4.2274 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 -2.9475 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 -2.2273 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 -3.2534 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4197 1.2694 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 0.9847 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3234 -2.8119 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0568 -0.5733 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 21 2 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 36 1 0 0 0 0 M END > 3505101 > 0.8 > 2 5 16 20 12 4 7 17 14 10 15 8 11 19 1 9 18 3 6 13 > 34 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 0.28 16 -0.15 17 0.09 18 0.28 19 0.62 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.07 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.36 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.57 7 0.05 8 0.33 9 0.12 > 4.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 8 11 12 rings 6 11 12 20 21 22 23 rings 6 2 3 15 17 18 24 rings 6 7 9 10 13 14 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00357BCD00000002 > 66.6091 > 45.747 > 10 15 11239997871500801223 10050765 1 18411136905658410240 10411042 1 18411419505404440248 11524674 6 16988561321116315119 117089 54 17912937084886493310 11963148 33 18411694379460081174 12107183 9 18270412603147606521 12166972 35 18040157326895483652 12516196 113 18413387648418581960 12592606 108 18341047498058972607 12633257 1 15913321424928024444 12760667 363 18413388718171348129 13248334 5 18123469650694569152 13288520 33 18410012135363954285 13402501 40 18410012139094906311 13533116 47 18271806869131381184 13540713 5 18267889261783720008 13631057 29 18338519639026645096 13685833 64 18411700993186268970 13862211 1 18412546513343578397 13911852 28 18412825767859360615 13955234 65 17984418813207567377 14216079 64 18412825781087225399 14347332 77 18189330182891805696 14420673 8 18409169926869237539 14556957 393 15647345082518271118 14866123 147 18268997484369485561 14931854 50 17894909594451003122 15183329 4 18260263040990845811 15352361 1 18410294713529919160 15510800 12 18059301942265936238 15519825 34 14835824245318502111 15927050 60 17695062593499908972 16126227 98 8646476432150762031 17492 89 18196091041590294158 17857418 61 18410294679623932898 19784866 240 18410298021029595209 20028762 73 18342739602877141286 20554085 129 12396578598493340612 21033650 10 16878219754301306893 21130935 74 18271527623738419971 21267235 1 18411141333151390057 21279426 13 18334006186427942285 21585483 132 18127107875147934959 21623969 137 17917432008172750406 21682296 61 18412267250924092507 23522609 53 18123504697590651296 23559900 14 18265890432007554273 249999 5 18056754562618726424 270888 7 9007052457444250094 2748736 6 9007060127939680495 3004659 81 18113335323508688704 3103668 31 18041833996983688965 335352 9 18409445887297558661 3383291 50 18334857255567798867 3421961 26 18341611580860516776 3472631 163 8070023376644868256 3627633 1 18340207367200169320 4073 2 18041564761771415891 437815 12 18409729573586372933 439807 62 18334576819576955890 46194498 28 17458903863436088556 465052 167 18273498974892892444 5104073 3 18060420200914210824 559249 180 18413671293145015689 5718773 13 18338232649244030018 59682541 35 18201425992678317722 59755656 215 18260829280372757715 6138700 20 18408886226756680123 636775 8 18341905048409239702 77188 2 18411982489718132600 7970288 3 18411136943727118162 999808 66 18041290945665795675 > 470.19 19.35 3.03 0.66 3.42 0.63 0 -16.01 -1.93 1.43 0.2 -0.16 -0.06 0.57 > 1029.222 > 255.6 > 2 5 10 $$$$