4898653 -OEChem-04242408593D 37 40 0 0 0 0 0 0 0999 V2000 -4.9977 3.3540 -1.2274 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 0.3905 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -0.5556 -0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 -0.3017 1.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 0.1166 -0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 0.4420 1.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 -0.9114 -2.4098 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -0.6732 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 0.5555 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -0.5058 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -1.4864 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.2626 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 1.0202 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9673 1.1679 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -1.0803 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -0.1668 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -0.2502 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -2.5851 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -2.3270 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1614 1.4562 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8767 1.0047 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 -0.6914 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 1.8105 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1833 0.1142 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 1.3651 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -1.6341 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 1.6078 2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -3.4695 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 -2.9806 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8053 0.5969 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 1.9352 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 2.1734 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 1.3749 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0894 -1.6608 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -1.3547 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 -0.2322 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 1.9820 0.2106 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 13 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 16 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 16 1 0 0 0 0 7 10 2 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 3 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > 4898653 > 0.6 > 2 9 3 11 1 12 4 13 6 8 18 10 5 7 15 17 19 16 14 > 34 1 -0.18 10 0.49 11 0.09 12 -0.11 13 -0.06 14 -0.14 15 0.09 16 0.77 17 0.05 18 -0.15 19 -0.15 2 -0.06 20 0.14 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.57 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 13 14 rings 5 3 11 15 18 19 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 16 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 004ABF5D00000002 > 78.9966 > 45.805 > 10 15 18260832622236498665 10498660 4 18339080363939522265 105312 117 18411978061948832663 10692045 39 18189889825483812354 12236239 1 17240201062116877995 12403259 415 18339931407398173439 12596602 18 16877662366340771521 12730499 353 17917437518499863319 12788726 201 17917712353288148144 12969540 114 17560795520467411127 13257819 101 18273210898018821508 13402501 40 18273493481150283457 13673619 4 11746933179280958086 13947920 24 18341611473813629201 14341114 328 16660372463159074573 14739800 52 18262506022856825633 14950920 106 15357992165514628685 15081414 286 17989495112310911928 15183329 4 16559033778924534281 15238133 3 17749114387209840876 15880784 105 13768218224477304201 17138139 8 13110664035253939101 18608769 82 18342460396070060595 18769570 83 18187363246663169432 193927 3 8286195080827413847 200 152 14907908188432508130 20028762 73 14707212157592136721 20281389 69 18409165523936792216 20645477 56 18272372005449963667 21033648 144 18059860549954283551 21033648 29 17987787644436800312 21302155 148 17968937483825585157 21756936 100 18335695070431919979 21859007 373 18263925436807899334 221357 26 16916788448839025825 22393880 68 16343409713311378414 23379529 103 10806489041594735789 23559900 14 18271537433364797694 23569914 2 17553149580907039568 25122255 55 9079119994026000577 2838139 119 18343009008562635756 2916195 48 18413669119379763583 29717793 49 13758085108035631136 3459 39 18261658312308619905 392239 28 14490478577678176529 4072396 5 17346594167614764842 465052 167 11891334249112050642 5104073 3 18042692698347097955 59682541 52 16343138018238951285 5969126 39 18056753467866250575 636775 8 11314298405637282152 7808743 9 18335416876910073553 9849439 229 17755293471482768285 9981440 41 18041285366492579347 > 483.81 16.82 2.42 1.42 4.83 0.71 -0.26 12.53 1.74 -3.46 -0.51 1.21 -0.01 2.02 > 1071.83 > 259.8 > 2 5 10 $$$$