629074 -OEChem-03292403363D 34 37 0 0 0 0 0 0 0999 V2000 -1.1963 2.9479 0.0539 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -2.6321 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 1.4999 0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -0.1306 -0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 3.3537 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 0.3673 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4894 -0.8869 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 1.4901 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 0.2699 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -0.9278 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 0.7459 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -2.0995 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.2734 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 2.1116 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -2.8673 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 0.3182 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 0.2327 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -3.9455 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 -3.7568 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 0.3220 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 0.2366 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 0.2812 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 2.7959 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -1.8783 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -2.6792 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.3510 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 0.1982 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 0.1785 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -1.1372 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -4.7581 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -4.3030 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 0.3569 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 0.2051 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 0.2844 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 23 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 629074 > 0.6 > 1 4 2 3 > 32 1 -0.08 10 -0.15 11 0.08 12 0.09 14 0.06 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.01 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.54 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.88 5 -0.56 7 0.05 8 0.3 9 0.31 > 2 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 6 8 11 14 rings 5 2 12 15 18 19 rings 6 13 16 17 20 21 22 rings 6 3 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009995200000001 > 55.523 > 45.749 > 10319926 262 18270377470567670552 10411042 1 17978510063621402111 10616163 171 18410575119651104006 1100329 8 18337107998950578777 12107183 9 18118392948627721810 12236239 1 17894633635177332996 12293681 160 17773591616225679201 12363563 72 18050006885502091774 12390115 104 18200042737455859753 12403814 3 17458623393428847292 12553582 1 18191874632818620378 12616971 3 17167858665488892124 12714826 92 18200603625877511962 12788726 201 18189906494088045538 13052359 8 18409446981733451533 13134695 92 17546439442015159407 13140716 1 18267867378945348257 13583140 156 17846493769054675070 13757389 114 18336562537619301460 138480 1 16969704382971586111 14178342 30 18336813274094868178 14790565 3 18267307517179570129 14844126 61 18338788039575021378 15042514 8 18409733992844054459 15131766 46 16010460047764031084 15842332 3 17822003234035313242 15927050 60 18339922597993760887 16087824 20 18410855487269778071 17539 30 18270392927406258767 1813 80 17910689978864789966 19427546 20 18336274551988777172 20554085 129 17984678053491631265 21033648 29 18269824329423923400 21065201 7 18342455959379055330 21781051 124 18044683943183839411 22182313 1 18198648582418294591 22224240 67 18342465790601816689 23366157 5 17326061646389736649 23402539 116 18342449318579245036 23419403 2 17201629184970866291 23536364 44 18123442094948536479 23557571 272 18273223014606853484 23558518 356 18116717511386080056 23559900 14 18272376331072485076 23598288 3 18043271182326790213 3091708 16 9127661199283032451 3759504 43 18336549330794818989 5385378 56 17979643334145721217 5486654 2 18339925918082342061 58779409 54 18339354270661384335 59025328 239 16837941610986257551 59755656 520 18338229350117861580 6669772 16 18127694816139071726 7364860 26 17619908358058557719 77188 2 17762337320578600719 7970288 3 18050286170357380354 9709674 26 18272656727595841966 9981440 41 18192152586317566713 > 456.37 9.9 4.45 1.01 13.17 2.62 -0.01 -4.24 -0.05 -9.23 -0.08 0.89 0.37 -0.03 > 1020.75 > 244.5 > 2 5 10 $$$$