3618445 -OEChem-04232407283D 44 47 0 1 0 0 0 0 0999 V2000 0.0068 2.3539 -2.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 -0.2106 -1.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 2.2876 1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 0.9916 -0.2255 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 0.6910 1.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 1.1457 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -0.6041 -0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 0.8612 1.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0868 1.7318 -0.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4659 0.4923 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -0.2504 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -1.0732 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -0.5927 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 0.7523 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.3065 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.8699 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 0.5065 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -1.0130 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6035 -0.0824 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 -0.4347 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 -2.1324 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6113 -1.4917 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 -2.3287 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8142 -2.0842 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9378 -0.2129 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1405 -2.1987 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6943 -1.2808 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 2.1632 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 0.2080 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 1.4221 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -1.0156 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 3.5717 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 3.4251 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 1.9760 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3597 0.2164 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -2.7923 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 -1.0552 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 -1.6623 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5944 -3.1441 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 -2.7953 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3775 0.4950 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7512 -3.0181 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7282 -1.3961 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 1.8585 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 17 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 3618445 > 0.8 > 1 32 20 5 41 34 66 64 33 14 37 38 55 30 3 52 8 19 31 65 15 25 57 27 40 36 59 67 63 23 35 43 44 13 53 9 28 12 4 61 70 45 6 22 7 47 2 71 62 11 29 21 51 24 58 49 54 69 60 16 10 68 72 18 42 56 46 50 17 39 48 26 > 40 1 -0.68 10 -0.24 11 -0.15 13 -0.15 14 0.57 15 0.71 16 0.28 17 0.25 18 -0.15 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 0.37 3 -0.57 30 0.27 31 0.15 34 0.37 35 0.15 36 0.15 37 0.27 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 5 0.03 6 -0.49 7 0.03 8 -0.57 9 0.36 > 7 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 5 5 10 11 12 13 rings 5 7 8 17 18 19 rings 6 11 12 20 21 22 23 rings 6 18 19 24 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0037368D00000001 > 54.5443 > 66.212 > 10 15 15913328013259929896 10299344 5 18412548721236414826 11456790 92 17703804643565791371 11823591 26 12031786942075104301 12166972 35 18337956791963249385 12596602 18 17775286058000921978 12895837 130 8646472029872334131 13533116 47 18341051933953100521 13668630 136 17749389308604573435 13673619 4 18407758123441969828 13685833 64 18410011043882949128 13782708 43 18411133632296133848 14216079 64 18410009931618645387 14251764 18 18060700619170164550 14251764 30 18410291380951821514 14347424 109 17989485255534904736 14428016 167 18411134697760182130 14556957 393 15936702449709326742 15064981 194 8069443985525138239 15064986 96 16557631815863604046 15183329 4 18040151816436839610 15198563 99 16950556632470766181 15352257 5 18412545405374521466 15419008 91 18264185007040969437 15510800 12 18261684739221644651 16992779 147 16628816587254398424 16994733 274 9655582894192744023 1768 124 18131350817061401422 1813 80 18113618997219083260 18222031 100 17822286920456392709 190975 80 18342734127135820842 1979834 28 16486982773857082028 20028762 73 18343021103301778926 20554085 129 12319736947024662436 20715895 44 9151165463967103894 21130935 74 18199750418208777811 21150785 3 13118000016058487923 21267235 1 18408325483883244329 21304304 249 18410857685412358127 21365058 113 17022906791639666853 21424621 283 10231759989433074445 21585481 151 18059863856720957510 21585482 111 10159438504316239691 22149856 69 18060142008088572912 22224240 67 12823296797500194569 229767 44 17917426570781408607 23522609 53 18122378785125934816 23559900 14 17387137670751166705 23569917 315 18265055903099745443 23569943 247 18262798450259448867 2838139 119 7925623402288443738 3383291 50 18334016129204276699 3627633 1 18263079933420255917 3663271 9 17703793634398514179 437815 12 18260266352083810517 465052 167 18201722864263535980 5104073 3 15122640636463218306 5219985 9 18113901558769700604 5385378 56 12391522962171064756 54039377 194 18341055121636485886 543368 44 9151178645574903387 559249 180 18411982469239041947 5718773 13 18340767130682579831 5937810 71 12540685999751459815 636775 8 18128827348831329446 6712543 237 16630809915603867847 9831232 110 18270689649833459630 > 513.13 24.29 2.61 1.24 4.44 0.47 0.37 -21.2 -5.53 -0.57 0.93 -0.1 0.59 0.38 > 1135.559 > 275 > 2 5 10 $$$$