40911229 -OEChem-05012417273D 52 55 0 1 0 0 0 0 0999 V2000 0.5883 5.5171 -0.0244 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 2.0363 -0.9355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 3.1082 1.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 2.3402 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -1.2481 -1.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 -0.8075 0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5716 1.7298 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -1.7311 1.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 0.5441 0.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7436 1.6316 -0.9467 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0327 -0.6325 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -0.8077 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 0.2459 -1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -2.0707 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 0.1747 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -2.6306 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 2.9573 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 2.0454 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -2.7974 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -3.8856 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 0.2633 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 -0.2519 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 4.1412 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 -4.0536 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -4.5876 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 -0.0747 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0683 -0.5898 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -0.5014 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 2.4127 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 -0.8547 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9376 -1.6228 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 0.8533 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 2.3623 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 0.1859 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 0.0627 -2.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -1.8719 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8338 -2.3943 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -4.3022 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 0.5929 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -0.3217 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 4.3691 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 3.9725 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -4.6182 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 -5.5653 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 0.0012 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -0.9152 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 2.3667 -1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 3.4371 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5049 1.7157 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9526 -1.9091 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2546 -2.4792 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6147 -0.7759 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 30 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M END > 40911229 > 1 > 1 2 3 4 > 39 1 -0.29 10 0.36 11 -0.33 12 -0.18 13 0.18 15 -0.14 16 -0.15 17 0.57 18 0.66 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 0.35 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.28 3 -0.57 30 0.63 31 0.28 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.43 6 -0.57 7 -0.66 8 0.03 9 0.62 > 7.8 > 9 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 1 8 donor 5 8 11 12 14 16 rings 6 14 16 19 20 24 25 rings 6 15 21 22 26 27 28 rings 6 7 9 10 11 12 13 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0270417D00000001 > 85.2742 > 45.851 > 10190108 129 17620782504432229097 102385 1 18193559097960431917 1100329 8 18409722985455064313 11488393 25 17831298668229096192 11578080 2 17058071449849371185 11796584 16 18340206281395921366 12058002 1 17558861440997233841 12788726 201 18192428572304811352 13140716 1 18411409635838483304 13149001 5 18337372920875911133 13540713 4 18129651015334699880 13757389 114 18267316351826922069 13911987 19 18044927987980047421 14251757 5 18337113363217012516 14790565 3 18050843321634966649 14866123 147 18409163312461658179 15324884 4 18058429050091469042 15876981 60 18261125079824550044 15927050 60 18267299829615521223 17909252 39 17905049501198612616 1813 80 17985565561159451310 19319366 153 17604425172322770811 19591789 44 18122051010817666771 19958102 18 18051134692606094182 20101258 96 18336274542802392635 21133410 32 15649325496898419194 23557571 272 18341320184888589024 23558518 356 18266163119465437349 23559900 14 18120077640352987611 244849 19 17417226840793690082 255183 451 17907019822100128151 2818148 4 18193858143284106945 283562 15 17981043016268320921 3380486 145 18339096911794360483 3610482 184 17750537121529804926 4058900 60 17904764376096175889 484985 159 17774737371824482842 5171179 24 18196091264131846433 5486654 2 18264489481646151869 59755656 520 18265328417871388671 6700243 42 17769978716180580988 70251023 43 18120938566500310203 > 600.53 10.81 6.37 1.42 17.39 4.05 -0.03 -9.29 -3.45 -7.09 0.13 0.74 -0.52 1.47 > 1306.805 > 326.8 > 2 5 10 $$$$