22997455 -OEChem-04262421003D 55 58 0 0 0 0 0 0 0999 V2000 7.2488 -3.2027 -0.1783 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9162 -4.1222 -0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 4.0215 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 5.3392 0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 -2.5755 0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -0.9127 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 -0.9139 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 1.1625 0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 -2.1216 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -1.5442 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 -1.8439 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -1.2483 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -2.8888 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -0.1933 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 1.1982 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5383 -3.8321 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 1.8514 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.9290 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -0.1825 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 3.2441 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 3.3200 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 3.9780 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.9133 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -0.3601 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4582 -2.1746 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6753 -1.0680 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 -2.8826 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 3.2671 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 -2.3294 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 5.9989 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 -1.2155 1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -2.8916 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 -1.8653 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9822 -0.6169 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -1.4210 2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -2.7798 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 -2.1189 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -0.4201 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -3.4021 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7042 -1.9876 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4321 -3.3919 -1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 -4.7738 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 1.3767 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 3.7764 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1823 -4.7328 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 0.6162 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -2.6289 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 -0.6257 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -3.8635 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8499 2.6738 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 2.6598 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 3.9856 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 5.7068 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 5.7686 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0357 7.0773 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 45 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 14 2 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 22997455 > 1 > 1 3 4 6 5 7 2 8 > 35 1 -0.18 10 0.27 11 0.37 12 0.37 13 0.27 14 0.41 16 0.28 17 0.31 18 -0.15 19 0.62 2 -0.68 20 -0.15 21 0.08 22 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.18 3 -0.36 30 0.28 4 -0.36 43 0.15 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.84 7 -0.62 8 -0.62 9 0.27 > 7.2 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 3 6 7 14 cation 3 7 8 19 cation 6 15 17 18 20 21 22 rings 6 23 24 25 26 27 29 rings 6 5 6 9 10 11 12 rings 6 7 8 14 15 17 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015EE9CF00000001 > 116.0576 > 56.002 > 10050765 1 18411700972476765224 10119406 146 17764875689206017582 10254770 206 16389301843019486410 10411042 1 18411418440189123878 10622 236 17413574396944220679 1100329 8 18337675196120870849 11062273 19 17759801846131797029 11135609 149 18125978685110546247 11578080 2 17631997724202181664 11763715 3 18336565858039704668 11991303 11 17972886851770981373 12107183 9 18270975617683649771 12788726 201 18190173482066051770 13140716 1 18412264995850153448 13248334 5 17978791534287022348 13540713 4 18272071791778854432 13583140 156 14548462362719634370 13590594 115 18409739473760310385 13617811 41 18192433194307189996 13690498 29 18270975548863810022 13692115 27 18201729465306932030 13757389 114 17904219035629832252 138480 1 15383592781574608768 13911987 19 17828755145647310525 13955234 65 17836087041257135003 140371 6 18119812658145821416 14790565 3 17400643723456948424 14866123 147 18265897956320784595 15042514 8 18338803290665967121 15131766 46 15579274378463128654 15250474 111 17972311816603307730 15629462 23 18270949173511667895 15927050 60 17832708967785502514 15968369 26 17684649123120665442 16087824 20 18194121816518492641 16992752 21 18411709781591833382 1813 80 18129397027827112030 19311894 1 18337948983717336697 19427546 20 18264213513597697502 20101258 96 18410022013546077328 21120745 212 18337408058251195340 21133410 32 16226916469550288546 21133410 58 18195797690723971407 21478907 32 18410857667831152795 21703447 108 18340193168733426226 22033318 11 17983612794987703267 22311459 1 18122065304184004192 23536364 44 18262784195320346167 23559900 14 18121214544277857459 24771750 20 17396144998369481204 255183 313 18053684489909071681 255183 451 18270965777206855295 3103668 31 18262232219488569933 3383291 50 17331114997272914266 3627633 1 18410292471609926604 38695281 34 17327458021767073496 4409770 3 18120092788702848425 463206 1 18263083382537411666 5171179 24 18201147824109273024 5309563 4 18411699915229521342 6004065 56 18121494919352485282 6058803 2 17971199119668051354 6695519 79 16539349553387664323 6697151 62 18195499676033210967 6700243 42 17843155574205752294 70251023 43 18338232803435279707 77188 2 18338797917783134164 7970288 3 18412543232385515486 9981440 41 17471019072972937664 > 581.72 13.03 8.03 0.94 12.96 9.71 0 -23.25 -2.15 -10.77 -1.12 -0.47 -0.35 -1.14 > 1248.534 > 324.2 > 2 5 10 $$$$