57393138 -OEChem-03292408233D 56 60 0 0 0 0 0 0 0999 V2000 -7.1040 -0.4717 -0.3638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3227 -0.0524 -0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 1.1116 -0.6522 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1607 -0.8042 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -0.5408 0.0481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -2.3632 0.3818 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.9549 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 3.1199 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 2.4523 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 4.1514 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 3.4855 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 4.6431 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -0.2087 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -1.1853 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 -2.1184 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -1.0204 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 -1.3736 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 0.7904 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -0.7005 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 -0.2699 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -0.5970 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -1.2839 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -1.3850 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 0.6630 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -0.4371 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 -1.1239 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0745 -2.9435 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5031 -1.0557 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 -2.4371 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 1.4186 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 3.6214 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4586 2.7469 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 1.6190 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 2.9121 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5795 3.7259 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 5.0036 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 3.8713 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 3.0064 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 5.2134 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 5.3293 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 1.6108 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 -0.9592 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 -2.4059 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 1.3046 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 1.4013 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 0.7655 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 -1.9056 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4775 -1.9081 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 1.6569 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 0.1548 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 -0.3943 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -1.6117 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -0.1199 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 -1.3245 -2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -3.9738 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1812 -3.0631 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 28 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 22 52 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 M END > 57393138 > 0.8 > 1 10 29 39 21 32 15 37 30 28 2 13 9 36 25 8 35 23 38 24 22 19 18 31 17 26 5 12 33 34 3 20 14 16 11 7 27 6 4 > 32 1 -0.14 13 -0.07 14 0.17 15 0.14 16 0.05 17 0.37 18 0.37 19 0.1 2 -0.56 20 -0.18 21 -0.15 22 -0.15 23 0.28 24 0.28 25 -0.15 26 -0.15 27 -0.11 28 0.14 29 -0.15 3 -0.85 4 0.33 41 0.4 46 0.15 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 7 0.37 > 6.4 > 10 1 2 acceptor 1 3 cation 1 3 donor 1 5 cation 3 4 6 15 cation 5 4 6 13 14 15 rings 6 16 19 21 22 25 26 rings 6 2 5 17 18 23 24 rings 6 4 15 20 27 28 29 rings 6 7 8 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BBFF200000001 > 81.6532 > 50.864 > 10050765 1 18123190104663959390 10411042 1 18337956821943396795 10930396 42 18196064820582409090 10940486 97 17842837995386473383 11101153 10 18336274543662891836 11578080 2 13684649770399376827 11646440 116 18335712667102745163 12107698 1 18408321099491820244 12166972 35 17458345286175638102 12236239 1 17240760704993421866 12516196 113 18410855507790072639 12741549 16 17489867137466033019 12788726 201 18261387811052310107 13383665 225 18266766635237179716 13782708 43 17917715678136511062 140371 6 18336841839431736935 14068700 675 18187082888282640492 14068700 686 18342746174292902150 14118638 360 18336265657612621038 14347332 77 18336821992741712074 14713325 29 18270685251433091296 14955137 171 18268431424511088187 15131766 46 15695718264460449776 15198563 99 18337107869849080741 15276724 80 18340770347011347048 15419008 47 18201716276158536592 15775530 1 17697889064006134207 15849732 13 18060135479596169959 16087824 20 18337108948840588381 16090146 7 17095821957608406650 16994733 274 14851870436272645165 17980427 23 17560255703693026025 18336668 15 18186805790458171357 18681886 176 18269264824666931531 20238998 120 18341049705097383705 20600515 1 18339658835683075615 20642791 13 18271252616829333141 21033648 29 17703780449651366411 21236236 1 18271246023716995080 21285901 2 18059581248020158087 21304253 13 18341614849979209121 21304303 172 18343025480637753369 21927370 108 18262537960323296419 221357 26 18343862221728773160 2297311 6 18410578396405124270 23402539 116 18410853295470601726 23557571 272 18412827962640338126 23559900 14 18337386157716989675 23845131 108 17761782758728418497 249057 25 17895203178068720814 249057 3 18341326799919524727 283562 15 18337108956570088803 335352 9 18335415790953696223 3418910 222 18189346826434208988 38695281 34 9367083146324106013 4058900 60 17406838380152319193 437815 12 18201435913261434763 46194498 28 18202570584129857908 469060 322 18260839163118710913 5104073 3 18269265782660429586 5969126 39 18342733009747985365 7226269 152 18334292050871869731 7399639 24 18201716267457760230 7808743 9 18193838133337527456 9962374 69 18053100916182837119 > 572.88 15.36 4.49 1.11 16.5 6.77 0.04 -9.28 -0.46 -5.71 0.02 0.26 0.48 0.82 > 1236.276 > 315.5 > 2 5 10 $$$$