47004589 -OEChem-03282407423D 42 46 0 0 0 0 0 0 0999 V2000 3.7143 1.2271 -0.9006 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 -1.5094 1.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0483 0.1280 0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -0.3169 1.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 -0.0388 0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.7297 -0.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 3.9615 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 1.5799 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3448 0.9081 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7791 0.8880 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 0.9393 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 0.1811 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -0.8460 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -0.8406 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 -2.0133 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -1.9080 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.3696 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 0.3733 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -3.2596 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 1.5955 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -3.0680 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -4.4034 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 -4.3071 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 2.6607 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5977 1.7120 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 3.8114 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 2.9050 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 2.6645 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8974 1.5397 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -0.0228 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 -0.0607 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6237 1.5070 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 0.4626 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8651 1.2821 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3339 -3.3730 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -3.0191 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 -5.3643 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -5.1943 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 2.6105 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 0.9058 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 4.6702 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1988 3.0468 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 26 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 36 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 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 47004589 > 0.8 > 1 17 5 14 2 16 18 13 19 6 11 12 9 8 3 7 15 10 4 > 40 1 -0.08 10 -0.2 11 0.29 12 0.44 13 0.09 14 0.54 16 0.31 17 -0.15 18 0.31 19 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 0.16 28 0.1 29 0.1 3 -0.34 30 0.1 31 0.1 32 0.1 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.49 6 -0.62 7 -0.62 8 -0.01 9 -0.2 > 5.6 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 5 1 3 4 11 12 rings 6 15 16 19 21 22 23 rings 6 6 13 15 16 17 18 rings 6 7 20 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02CD3BAD00000001 > 80.6148 > 45.705 > 10165383 225 18201447956803478817 10190206 1 18340477946297485375 10369192 42 18340493270656790837 10411042 1 17907015437196981535 105312 117 18342178851666549948 10595046 47 18263924522539111726 10937287 8 18268145358256334633 11049842 53 18125985097444582306 11056379 131 18340485698265353510 11101153 10 17975698604083990316 12107183 9 18191293885206143706 12390115 104 18271812293885780337 12597179 24 18130509630493873662 12788726 201 18264756822365831955 12895836 83 18411138004715766553 12895837 130 18261404381300329908 12954195 1 18342736372797496659 13540713 5 18189596307381925866 13690498 29 18127691750012398302 13757389 114 18411705395707407645 13911987 19 18269267972693447089 14294032 229 18413673513542835803 14508225 48 17981875652003264375 1454969 45 18411133620630024489 14790565 3 18268427941282399617 15064981 194 17969796365098209615 15198563 99 18268982258773212031 15230672 131 18338519630548318286 15297060 5 18200317619357298873 15419008 42 18059866009226859118 15419008 91 17917139599222355368 15439362 3 18196938764691059406 15463212 79 18334848424855905891 15876981 60 18191028000264249292 16087824 20 18410852210289333287 16120349 189 18189329083380841109 16126227 98 18413113844459814097 16988056 13 16607150297674069901 16990350 14 17693098461726895720 16992828 155 17822563928477687084 18785283 64 17761770672779741291 20101258 96 18120097444568489755 20771845 165 18268441143969117740 21033650 10 18262819457365582894 21120745 212 18192710266424996067 21133410 127 17755587040127730892 21756936 100 18411697681877507029 21927370 108 18049452731995608195 23081809 10 17967530225522768312 23559900 14 17982724474726420346 24771750 20 18128539250102548679 25147074 1 18041544911208098882 255183 313 18198927936213807307 255183 451 17406830056642862503 3388396 114 17543078230405452356 3552219 110 17605847034753751775 3610482 184 17896057575612461316 44880568 143 18268721662023540380 5219985 13 18265049141839169365 5283173 99 18341332301313298536 531348 171 18410858768023710722 59755656 520 18409165489645638716 6034566 193 18263352617283602989 6327066 14 18263358106125661397 6608658 132 18187638124211307444 6669772 16 18200320892269681839 6700243 42 17695948726604161430 77188 2 17547006790136501719 7808743 9 18410008823316649129 9896288 288 18335428992971345643 > 528.72 15.94 5.41 1.08 36.61 2.54 -0.08 -14.64 2.48 -12.17 1.46 0.59 0.02 -1.47 > 1163.524 > 287.7 > 2 5 10 $$$$