53316317 -OEChem-04252410583D 41 44 0 0 0 0 0 0 0999 V2000 7.3279 -0.1978 -0.3756 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5143 -0.4981 -1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -0.4158 0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.6053 0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 1.9487 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 0.1190 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 0.6502 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 1.0095 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 -1.2741 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 0.5199 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -0.3607 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 2.3717 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -2.3458 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 2.7702 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 0.2436 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 0.3230 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 0.6924 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -1.3591 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7834 -0.2296 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 -0.1500 1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3415 -0.4266 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 0.7476 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 -1.3040 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9936 -0.2507 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8440 -0.9780 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 3.1197 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -2.2544 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -3.3381 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -2.3115 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 3.8283 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 0.3933 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 0.5328 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 1.4633 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -2.1871 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -0.3031 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3495 -0.7914 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 1.5605 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 -2.0796 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8514 -1.9461 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4698 -0.2353 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2781 -1.1385 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 53316317 > 0.6 > 2 9 6 10 8 5 12 11 7 3 4 1 > 32 1 -0.19 11 -0.02 12 -0.15 13 0.18 14 0.16 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 0.28 26 0.15 3 0.59 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.71 5 -0.57 7 0.11 9 0.11 > 3 > 7 1 2 acceptor 1 4 acceptor 3 3 5 7 cation 5 3 4 6 7 9 rings 6 10 15 16 19 20 21 rings 6 11 17 18 22 23 24 rings 6 5 6 7 8 12 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032D8ADD00000002 > 85.8453 > 35.634 > 10 15 17967812800027353408 10447042 23 18260828181266740006 10906281 52 18268451103576302834 1100329 8 18337117881211358746 11315181 36 17275103942666094505 11796584 16 16660362588654780483 11963148 33 18342730827921761750 12011746 2 18334292076324967495 12166972 35 17749116595208309036 12236239 1 17847062207828490641 12516196 113 18342454846143905136 12788726 201 18336543816188602280 13140716 1 18267875054115086466 13533116 47 18337951195810630362 13583140 156 16877950446486274218 13862211 1 18412260623272557602 13911987 19 18260837011439952231 14068700 675 18131346419447439305 14347332 77 18127135169806674446 14787075 74 18412547595954964016 14790565 3 18338250283636085440 15196674 1 18264212422380819296 15324884 4 17533492598620518889 17349148 13 18201445782637403408 17492 89 18122343472300037306 1813 80 18130517369967353677 18222031 100 18342166774118403537 18681886 176 17988912410425115467 19489759 90 15430039859304305249 200 152 18335421240248913977 20028762 73 17917989498911690751 20197701 30 16805326595565682634 2026 5 17629498393762913414 21033648 29 17749659770631262757 21236236 1 18337394829403867673 21267235 1 18335433331420453298 21641784 216 18041860414736319244 23402539 116 18342458110303082765 23522609 53 17986421994802871144 23536379 177 15285357318975734848 23559900 14 17312822705899520793 23569914 2 15434223672836156621 23569943 247 17486510208419397238 23576562 1 18042403711129689079 24771293 8 18201999971491291040 283562 15 18338799992136430265 3009799 131 18040428884808447101 314194 84 18412266124988565947 335352 9 18410292528182856447 34797466 226 16009044898551788407 3545911 37 18334019389521413366 4098825 35 17604698951477605477 474229 33 18408890624465529242 484989 97 18118964931008798419 5171179 24 18201143430253046057 5283173 99 17240757333575729973 57527295 17 17968922121312408521 59755656 215 18335989675662010750 > 486.4 15.38 2.01 1.2 5.02 0.74 -0.01 -4.87 -4.36 0.41 0.15 -2.15 -0.14 -1.01 > 1090.787 > 260.9 > 2 5 10 $$$$