52097257 -OEChem-04262417443D 40 43 0 0 0 0 0 0 0999 V2000 6.9162 0.9402 1.3535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 2.0312 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1301 -1.0646 -0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -2.9339 -1.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 0.7370 0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6064 -0.9513 -0.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.6405 0.9477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -1.2699 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 0.2362 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 0.1300 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -0.8688 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 -1.6774 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -0.2249 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -2.0493 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 2.2380 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 1.2266 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -1.7980 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -1.3498 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 -1.8750 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 0.0236 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3259 0.1515 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 1.0249 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 0.6484 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 0.7765 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5759 3.5619 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 1.6963 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1604 -3.0536 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 1.1423 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -1.3322 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 -2.3381 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -0.2641 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -0.0247 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 1.0629 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 3.7271 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6134 3.6374 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 4.3616 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9556 2.6472 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6294 1.0510 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 1.9205 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 1.5929 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 52097257 > 0.6 > 1 24 16 23 18 19 3 21 17 22 15 10 6 27 25 2 20 26 5 7 4 9 12 8 14 13 11 > 34 1 -0.18 10 0.49 11 0.09 12 0.09 13 0.05 14 -0.11 15 -0.06 16 -0.14 17 0.77 18 -0.15 19 -0.15 2 -0.06 20 -0.15 21 -0.15 22 -0.14 23 0.18 24 -0.15 25 0.14 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 40 0.4 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 > 2.2 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 15 16 rings 5 3 11 12 18 19 rings 6 13 20 21 22 23 24 rings 6 5 6 8 9 10 17 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 031AF0E900000001 > 77.0857 > 45.804 > 10411042 1 17838043064502750391 10498660 4 18131350782537444001 10554248 39 18051112715395395855 10906281 52 17822584897425052398 11049842 53 17984970510457624419 11089746 13 18261390113893173916 11475781 23 17917993859136601096 12236239 1 18260542325101920002 12390115 104 17917154893236321281 12633257 1 14490771081845800164 12839892 36 10665227038562923513 12895836 83 18343300328200338521 12895837 130 18337120050006819564 13540713 5 18266437846843252563 13583140 156 13912593991875743618 13631057 29 17823698762581136339 13690498 29 17916299618850002503 13914758 101 18341892992430465858 14251764 38 18123187063816642376 14341114 328 18186799171142992950 14739800 52 18268409335546877352 14747281 78 16270541629586987317 14790565 3 17912650103666386657 14840074 17 17676492739190552149 15163728 17 18340497676955535655 15183329 4 17275112695551104130 15575132 122 18263363599483798013 1577012 14 18113619015142133356 15840311 113 17970633983344285229 1768 23 17896058623078429956 17913733 40 16008742503010925760 1813 80 12103573012934041570 18222031 100 11887952129801791706 19427546 20 18410567419180729719 19784866 240 11815893453331638147 20511986 3 18188758466731148821 21424621 283 18408599293055404088 21756936 100 18187936113390031506 21774942 28 18273213059158024064 22061861 79 15913331299295000668 23559900 14 17704063036301712265 23569914 152 16410153114423424260 249057 25 18114451366740127390 25147074 1 18261937588183246499 255183 451 17267207452357566031 270888 7 18334861567519303637 2838139 119 18411415142123401360 3472631 163 18411140220834280949 34797466 226 17346316050437141136 3552219 110 17969507190268971735 38570 142 18115323175922906774 397830 11 11674883333748985430 4409770 3 10951233081507608083 44249763 50 17845922022433244456 445580 204 18408326596823417788 4487111 67 18194118504007190985 46194498 28 16987427810210347032 474 4 17821728329667832842 474113 269 11170211890731770785 5104073 3 16589146216477535328 543368 44 18334576845874215557 57527293 21 14346383193733348595 59682541 52 17346042147978124508 6058803 2 18192972852363048643 6299153 45 18262230007395672746 633830 44 18041001713292631554 636775 72 18265052625770432964 7808743 9 18340764858528478593 7970288 3 11095885934784565780 9981440 41 18408606976067081922 > 504.39 17.12 2.83 1.55 10.29 0.74 -0.03 14.01 -2.42 -4.75 0.15 1.77 -0.19 -2.9 > 1111.551 > 273.6 > 2 5 10 $$$$