60192133 -OEChem-04242420443D 56 60 0 1 0 0 0 0 0999 V2000 -1.4518 2.4161 1.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 -3.3814 1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1819 0.2653 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 1.6406 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -2.3070 -0.5822 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 -0.0207 0.0089 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1771 0.3028 0.5051 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6158 0.5997 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -1.5053 0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2999 4.0054 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8223 1.8851 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 4.4229 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 4.9706 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 2.6138 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 -0.7271 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -1.9737 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 -2.0077 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.4693 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -2.8959 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -1.4034 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 -2.6146 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5655 -1.1138 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -0.8702 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -0.5801 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -0.0095 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 -0.8671 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 0.2744 1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 -0.5833 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8543 -0.0126 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0099 -0.0537 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 0.5394 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 0.3575 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6308 0.7902 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1176 -0.0431 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8753 -1.6693 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 4.4343 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 2.7229 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 2.1400 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 5.0896 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 3.7091 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 4.6382 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 6.0080 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -3.2365 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -1.4661 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2983 -1.8985 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 0.4663 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -3.8538 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 -3.3541 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6754 -3.6802 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 0.2202 2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -1.3119 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3688 0.7191 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9749 -0.8314 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0332 0.2330 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7330 0.5288 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0208 -1.1308 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60192133 > 0.8 > 1 3 6 4 7 5 2 > 42 1 -0.57 10 -0.1 11 0.3 12 -0.2 13 -0.2 14 0.63 15 -0.14 16 0.1 17 0.28 18 -0.15 19 -0.15 2 -0.68 20 0.07 21 -0.15 22 -0.07 23 -0.07 24 0.07 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 36 0.1 39 0.1 4 -0.66 40 0.1 41 0.1 42 0.1 43 0.4 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.15 7 0.44 9 0.37 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 5 4 6 7 8 11 rings 6 15 16 18 19 20 21 rings 6 24 25 26 27 28 29 rings 6 5 6 7 9 15 16 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396758500000001 > 91.8473 > 50.981 > 100830 39 18339358574983499180 10087517 78 18411416207401832916 10411042 1 18124030393741273031 10670039 82 18341330007747923856 11059845 2 17615378404876006448 11315181 36 17022902384475946115 12166972 35 17676773187738442868 12596602 18 17821441361828760666 12788726 201 18334569131543415698 13974486 27 18270687588735479844 14395042 24 18335720325573240345 14856354 85 18336830912914461014 15183329 4 17918274234612525706 15328684 2 17968643923475445112 15347590 135 18113910368053833915 15419008 145 18262786395224680056 15419008 47 18130787880324944776 155225 5 18268427924324530964 16992787 43 18125430927158824285 17093844 174 9511461108873086982 17627616 140 17973173013053728612 18336668 15 18114181964410129813 18608769 82 18341897432841535546 19611394 137 18044385047936464323 20721686 56 18267578181733639809 20771845 165 18129670694917516302 20771845 35 17690564508975187251 21033650 10 18191893162055978454 21796203 349 17975728230968371459 21927370 108 18337124457407994307 22122407 14 16153718583090539748 22956985 138 17322688817447323283 23559900 14 17703784856287688250 24771293 8 18201444624220424353 25019877 29 16916797331063951439 3418910 222 18189914157006190100 445580 37 18410579475074437916 469060 322 18338538394779809003 48014 12 18260275114318527908 508706 21 18270670974936094808 5372103 7 17099163231542863293 550186 7 18201156551260954276 58902169 19 12751235935609151770 9981440 41 18263926532130398931 > 589.82 18.53 4.83 1.24 48.23 6.68 0.15 -4.64 0.94 -8.92 -0.2 -0.31 -0.02 1.59 > 1282.73 > 321.3 > 2 5 10 $$$$