72678407 -OEChem-05062423153D 63 68 0 1 0 0 0 0 0999 V2000 4.7938 -1.3211 2.4413 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -2.6521 1.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 1.6008 -2.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 5.3393 0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -1.8579 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -1.3182 -0.8171 N 0 0 1 0 0 0 0 0 0 0 0 0 1.5299 2.2850 -0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -1.9423 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 -1.0469 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 -1.7072 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 -1.3984 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.7746 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2574 0.4780 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 0.1319 -1.0401 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5351 0.9371 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -2.2941 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 1.5643 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -2.2996 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 2.6948 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.7173 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1717 -3.3800 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8916 -0.9651 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 0.3802 -2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3072 -2.6339 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3570 -1.3181 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 1.7290 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 3.9744 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 -1.6941 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 3.0036 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 4.1083 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4164 -1.5044 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -1.8328 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 6.4312 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.0706 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 -2.6706 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -2.2051 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -0.5647 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.8614 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.6190 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5783 0.4776 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 -2.5005 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 2.8936 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -2.7564 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 -1.1031 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7945 -4.2060 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -3.8136 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 -0.4148 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 -0.3139 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 0.4309 -3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -0.4040 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0706 -2.4595 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2536 -3.1794 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8632 -1.4563 -1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8896 -0.5387 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.8835 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 4.7930 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 3.1234 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0378 1.7417 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 -1.3671 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3302 -2.0049 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 7.3306 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 6.5989 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 6.3113 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 58 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 28 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 72678407 > 1 > 1 31 35 12 24 17 23 7 19 11 46 45 28 25 30 13 36 38 22 26 3 16 42 33 34 43 39 32 18 10 40 41 20 6 27 9 29 47 14 37 21 2 44 8 5 15 4 > 35 1 -0.08 10 0.22 11 0.22 12 0.27 13 -0.16 14 0.45 15 -0.33 16 0.57 18 0.06 19 -0.15 2 -0.57 20 0.45 23 0.28 26 -0.15 27 -0.15 28 0.2 29 -0.15 3 -0.68 30 0.08 31 -0.11 32 0.08 33 0.28 4 -0.36 42 0.27 5 -0.51 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 -0.81 60 0.15 7 0.03 8 -0.57 9 0.16 > 8.2 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 28 31 32 rings 5 18 21 22 24 25 rings 5 7 13 15 17 19 rings 6 17 19 26 27 29 30 rings 6 6 9 12 13 14 15 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FC0700000001 > 80.0384 > 71.228 > 10006869 2 18270396213093176316 10074138 170 17978200804431883530 10411042 1 18411699915445279447 1100329 8 18337954485581349649 11135609 187 17243033508219987396 11136131 41 17619334851091717769 11456790 92 18261120682295165795 11578080 2 17202769172465781042 12166972 35 17822005432436563958 12293681 160 17615161066229779932 12422481 6 17774991431860789099 12516196 113 18409161138633485770 12788726 201 18337123309881345479 13004483 165 18340762732176905470 13140716 1 18411981360130313737 13540713 5 18115605768197620524 13583140 156 17832157386979694107 13692114 37 18052260588324185529 13782708 43 17750230482203095715 14028597 1 17896032161758571803 140371 6 18335141960175253390 14068700 675 18041268920704314122 14150022 121 18271515430341915992 14400156 260 18267326338021465721 14400156 266 18187936041404073910 14705955 166 18270381812194343378 15081414 286 17767147632199653069 15131766 46 16054316276883454858 15338160 23 18340474579401756312 15400415 2 17331120490599525552 15927050 60 17762622780715821390 15968369 153 18129925858956030976 16992752 21 18410581704183920830 17980427 26 17548685739590194717 18365409 1 18122900933148078853 19301679 30 18339079285428763378 19319366 153 17756718786064045110 20642791 105 18188761747816845765 20642791 13 18337107839958226146 21304303 172 18411418371442916219 21304303 94 8069763926487142314 2132832 1 18259987072077604814 21344244 78 18337661023118788130 22223350 30 17839754660066117326 23559900 14 17241606298244439735 23845131 108 17619622484513603505 23929065 36 18268978813376022720 25147074 1 18114756957952593068 3004659 81 17968094248369415174 345986 75 18042664179021025754 3552219 110 18187088360413801934 376196 1 16689647264727831461 3886686 26 17763175848466193306 4058900 60 17469052506258570829 57527295 17 17972605656331647843 6004065 56 18266728272299835667 6086070 43 18267862972979400391 653340 110 18196931080567376906 6697151 62 18193814146193112183 7226269 152 18336537214839782847 79837 15 17979919306910376177 9658208 31 17766852623827971878 9777508 108 18053379890416657272 9896288 288 18195799683635554786 9981440 41 17689725151336194625 > 645.44 12.73 6.63 1.71 2.58 14.05 -0.36 -16.98 3.95 -7.15 2.68 2.72 -0.18 -2.15 > 1403.368 > 358.5 > 2 5 10 $$$$