11234789 -OEChem-04262423143D 40 43 0 0 0 0 0 0 0999 V2000 -1.5635 -2.9462 1.1074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 1.5773 0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 1.7152 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -3.0717 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 2.3462 0.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 -2.0147 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -2.9817 -0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.6695 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -0.4690 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 0.3474 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -0.8631 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 0.5021 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.8459 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 1.1002 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 0.8487 -0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.0067 -0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 0.1317 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -1.3896 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 1.4297 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -1.1633 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -0.9978 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 1.2937 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 2.3288 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 0.0809 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 0.3871 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1332 2.5811 -0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 1.6113 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 2.1379 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 2.3848 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 -1.9343 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 3.1029 -1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -0.0944 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1498 -0.3533 0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 -3.8067 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9826 -2.9565 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 3.5344 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0481 1.8080 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 3.0776 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 1.3751 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 1.9179 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 20 2 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 15 1 0 0 0 0 9 18 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 29 1 0 0 0 0 21 24 2 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 38 1 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 M END > 11234789 > 0.6 > 2 1 > 37 1 -0.14 10 0.09 11 0.09 12 0.47 13 0.11 14 0.09 15 0.47 16 0.47 17 0.09 18 0.15 19 -0.15 2 -0.57 20 0.47 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.36 6 -0.57 7 -0.9 8 0.01 9 0.01 > 2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 10 11 19 21 22 24 rings 6 14 17 23 25 26 27 rings 6 8 10 11 12 13 16 rings 6 9 14 15 17 18 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00AB6DE500000002 > 130.0469 > 55.937 > 10 15 18187366549213439120 10319926 262 18261384547394318210 10411042 1 17615129219168891211 10675989 125 17541929898232594549 10835480 77 18411415081651480869 11112241 14 17559656499187917113 11595378 159 16805598114744832013 12035758 1 18115324353297425217 12236239 1 16128372640941388743 12403259 118 18115026428285045812 12403259 415 18411427197589951974 12422481 6 18113617898023713092 12730499 353 18340772554751261214 12788726 201 17775005644219178960 13140716 1 17759246584317756203 13402501 40 18410293596880886465 13540713 4 18338531763002663231 13911987 19 17561367300435736333 14790565 3 18050290572650593564 15196674 1 18410573980861791078 15927050 60 18410571808226687090 17980427 23 17749955573507752812 17980427 26 18119510077721164167 18608769 82 18410576236632446283 20642791 13 18334577996941638755 21033648 144 18334849485712893181 21033648 29 18187371991379828713 21236236 1 18411134783827482079 21279426 13 18339646642070403542 21859007 373 17243562110402232868 22182313 1 18340223941293575390 23559900 14 18195246611895878286 23569914 152 16765367890512377428 3298306 158 18341895186261935678 335352 9 18341613673374428638 3380486 145 18267320866665075987 3411729 13 18408318866087883506 34797466 226 17917998235317756029 34934 24 18411415120295234282 350125 39 18196937888048031097 3545911 37 18409733928319337725 4073 2 18114185263356235762 4093350 32 17131840811081163189 4371632 12 15766934761956695536 495365 180 18059844035251187738 5104073 3 18334017155278603235 5265222 85 18122915489214120916 59755656 215 18338803304041187358 9709674 26 18338520742263950151 9995097 60 18411139134244387000 > 543.77 13.89 3.33 0.9 5.66 1.16 -0.02 -10.6 -1.38 -0.07 0.15 -0.14 0.24 2.41 > 1229.422 > 285.2 > 2 5 10 $$$$