386719 -OEChem-05241306193D 52 55 0 0 0 0 0 0 0999 V2000 7.7590 1.5424 0.9953 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -1.6059 -0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 -0.4289 1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5432 -0.0930 -1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -2.0262 -0.1889 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 2.0713 -0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 0.1235 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -1.1526 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -0.2977 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 0.9997 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8377 1.2153 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -1.4004 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1421 -0.0058 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -1.3585 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 0.7080 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -0.4977 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 1.9137 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 0.4409 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 2.6113 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -2.8011 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 0.9064 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7622 -1.8476 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 3.1949 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 0.1325 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 0.4326 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -0.9246 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0273 -0.1356 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0666 -0.7066 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6240 -1.0103 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -3.0249 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 3.0213 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 -0.3838 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 1.2963 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 3.2778 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 2.6149 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 3.0539 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -3.1208 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 -2.8921 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -3.5279 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 1.9710 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 -2.9046 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 3.0415 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 3.8278 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 3.7489 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 0.9787 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -0.7557 0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7912 -1.2877 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5782 0.1653 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2145 -1.5698 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6945 -1.2277 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1095 -1.8693 2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4672 -0.1628 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 16 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 386719 > 0.8 > 1 15 17 6 7 5 9 3 12 8 10 13 4 18 11 2 14 16 > 31 1 -0.18 10 0.1 11 -0.14 12 -0.14 14 -0.15 15 -0.12 16 0.47 17 -0.04 18 0.14 19 0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 0.14 24 0.06 25 0.18 26 -0.15 27 0.66 28 0.28 3 -0.43 30 0.27 31 0.4 4 -0.57 40 0.15 41 0.15 47 0.15 5 0.03 6 -0.6 8 -0.15 9 0.09 > 5 > 10 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 5 7 8 13 14 rings 6 13 14 21 22 25 26 rings 6 6 9 10 15 16 17 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 34 > 0005E69F00000001 > 73.5048 > 50.948 > 10 15 18334008415626621872 10162869 55 18201712986598397535 106641 1 18412828014591350467 11181472 205 14620531007713365090 11456790 92 18130501951498517682 11578080 2 16986287630028089930 11607047 141 15767836134328040919 11646440 116 18131066026490783272 11963148 33 18259979371133951171 12035758 1 18340474634698053010 12236239 1 17489584563220319207 12838862 33 18268686412023746348 13073987 5 18337384934078389632 13140716 1 18340483494925713487 13685833 64 18334013887056254153 14028597 1 17417818300988084771 14251764 18 17989201568517797181 14341114 176 18410291397999815590 14790565 3 18126843799273124048 14849402 71 18060135500311747649 15131766 46 13468680513827444282 15196674 1 18268702832390425212 15510794 2 17967531303596411451 17492 89 17977378344492789834 18335252 98 18260551117569621642 18608769 82 18410288146504103890 19611394 137 18259991499919868329 19841028 212 17024018272945859386 20105231 36 18341339920311579454 21267235 1 18411983521163326718 21521721 280 18202560700745549394 21623969 137 18410577266796934047 21781051 124 18115324344091006566 22149856 69 18341905043127607721 22224240 67 18272650164664474999 23559900 14 18128519627008506280 23576562 1 10807349912043723979 24771293 8 18060135470320432717 2747138 104 18335711533072895963 3178227 256 18411141350579250787 335352 9 18341607149123550476 3383291 50 17894918451443649659 34797466 226 17703790328329010132 350125 39 18341888597808795620 4073 2 18262797351106061549 4093350 32 16630533907951550750 4340502 62 17240758463632105154 4461854 278 18272376386137810231 465052 167 18261114062679533831 5104073 3 18267578005798067656 5758199 1 17917993888579003251 5937810 71 10591502564509771291 59682541 35 18335138721463171609 59755656 520 13686288080567787061 6009941 240 17967812701311657973 636775 8 18187375289836097478 > 571.11 21.29 2.58 1.15 21.39 0.79 -0.45 -4.13 -12.69 -1.28 0.32 2.29 -0.24 1.76 > 1247.185 > 314.3 > 2 5 10 $$$$