6285334 -OEChem-06191314593D 51 56 0 0 0 0 0 0 0999 V2000 -1.1129 -0.8409 -1.0502 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7386 -0.7938 2.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 4.4122 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3066 -0.9972 0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3689 -0.9284 0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 -1.1849 -1.8936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 0.4063 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 -1.1513 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 -1.0253 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -0.4394 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -0.7241 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 -0.8319 1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 -1.2667 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 0.6962 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -0.5562 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -1.4866 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 2.0633 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 -1.2013 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 -1.4407 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5282 -1.6193 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9872 -1.3750 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2630 -1.4927 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.5796 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 2.8593 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 3.9027 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -2.9989 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 -0.9213 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 4.1824 1.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 4.7041 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7393 -3.6910 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 -1.6133 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8402 -2.9981 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 5.7721 -1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 -0.4958 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 -2.5408 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 -1.1106 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4631 -1.5332 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8046 -1.4191 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2901 -1.6268 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 1.9646 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 2.4672 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -3.5938 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6159 0.1564 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 4.8056 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 5.7390 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -4.7693 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6383 -1.0743 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7437 -3.5368 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 6.4548 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 5.9178 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 6.0102 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 18 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 28 2 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 26 30 1 0 0 0 0 26 42 1 0 0 0 0 27 31 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 32 2 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > 6285334 > 0.8 > 1 11 2 10 5 18 6 20 23 19 13 7 12 16 8 17 9 22 21 4 3 14 15 > 48 1 -0.16 10 -0.05 11 0.12 12 0.56 13 0.23 14 0.23 15 -0.1 16 -0.3 17 0.05 18 -0.15 19 -0.15 2 -0.57 20 -0.02 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.59 6 -0.57 7 -0.71 8 -0.15 9 0.24 > 4 > 9 1 2 acceptor 1 3 acceptor 1 7 acceptor 5 1 4 9 11 12 rings 5 4 6 8 9 13 rings 5 5 7 10 14 16 rings 6 17 23 24 25 28 29 rings 6 20 26 27 30 31 32 rings 6 8 13 18 19 21 22 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005FE81600000001 > 102.9237 > 46.035 > 11115154 58 18410014299816637537 11297750 10 18341039732510285880 11331351 85 17988928838179189785 11386260 185 18263910185896151933 11720765 8 18337114574192867508 11991303 11 17614566934808098796 12166972 35 18060136561484706363 12342043 65 17461751633318156995 12440605 4 17685223772618145866 12516196 113 18413107243316476570 12633046 712 17898035592266533275 12788726 201 18047183047446407144 13540713 4 18127672848567905320 13590594 115 18412267211921526457 13726171 33 14490738002430200631 13911987 19 18115328742891924246 14068700 675 17846501417478728803 14114206 34 17895763880736576608 14556957 393 18043555857908647254 14681490 219 18336264523003010642 15021287 119 18272381858400191067 15198563 99 18263084318850111460 15320294 125 17132112446974173223 15419008 47 17894628154503372727 15439362 3 18196087978619216248 15444296 8 18341045203633665165 15629462 23 18115596919916235395 15840311 113 18336823204760694653 16988056 13 18262232351873329349 1813 80 18201731630307721854 21033648 29 17459729584743189485 21049683 271 18410580612982464204 2132832 1 17988931080347193689 21365058 113 18333454261460501837 21641784 216 18117300102836590668 21792961 116 17676493813639576026 221357 26 18333446543093073111 23536364 44 18115298969376073798 23559900 14 18338515365118052115 24771750 20 17538299723022286996 283562 15 18191592956684964986 3004659 81 17060064799589514659 3103668 31 18118119178458875885 4066623 53 18334577941096411148 437815 12 18409167692789794535 4403749 210 10159110849402009255 4409770 3 17908140980235961976 44317340 157 18196090174254573523 5080951 261 17770482159241101058 5081480 168 18410007767171451941 508180 173 18261387824385812617 513202 73 18196940963635635342 5219985 9 18343586218361276818 5969126 39 18339081476562697398 6823239 73 16660641920685461317 > 651.31 16.28 6.25 1.71 7.29 13.02 -0.11 -24.48 4.36 -6 1.92 1.43 0.76 1.29 > 1469.247 > 346.7 > 2 5 10 $$$$