56947225 -OEChem-04252412273D 68 72 0 1 0 0 0 0 0999 V2000 -1.0192 -1.4589 1.6232 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5285 3.0146 -0.0564 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.7214 -0.0980 -1.7216 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.3059 1.3968 -1.5456 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.1234 -0.1512 -0.0138 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3035 0.8288 -1.1513 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6431 -0.8244 -0.6532 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2335 0.7082 0.8499 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.3599 2.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0592 -2.7653 2.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 -1.4224 -0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5658 1.5209 -0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5971 -0.7921 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -1.6313 0.0120 N 0 0 2 0 0 0 0 0 0 0 0 0 1.9283 0.9178 -0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 0.5651 -0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -0.3898 -0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4713 -0.3351 -2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -1.6213 -2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 -2.6136 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -2.8848 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -0.3774 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -0.9414 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 0.4164 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 -1.8901 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 0.8253 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -1.4809 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 1.3260 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 -0.1233 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6621 0.3010 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 1.3669 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 2.7214 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9079 1.4723 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7282 -0.4607 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 0.8124 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2197 1.8819 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0401 -0.0511 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2859 1.1203 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7567 1.4523 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -0.3665 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0409 0.9137 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3634 -0.9052 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3443 -0.2652 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4228 0.6506 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6886 -0.0027 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 0.4890 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 0.5074 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -0.1405 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -1.6157 -3.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -1.6428 -3.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -2.2388 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -3.5559 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -3.3104 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -3.6419 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 1.6906 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 1.1742 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -2.9529 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 1.8940 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 -2.2566 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 3.5460 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1108 2.0811 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5856 -1.3619 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4058 2.7915 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8615 -0.6460 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 2.3616 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -0.8810 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7929 1.4162 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5945 -1.8230 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 45 1 0 0 0 0 8 45 1 0 0 0 0 11 22 2 0 0 0 0 12 38 1 0 0 0 0 12 44 1 0 0 0 0 13 43 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 15 55 1 0 0 0 0 16 28 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 60 1 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 37 2 0 0 0 0 34 62 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 38 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 39 41 1 0 0 0 0 39 65 1 0 0 0 0 40 42 2 0 0 0 0 40 66 1 0 0 0 0 41 43 2 0 0 0 0 41 67 1 0 0 0 0 42 43 1 0 0 0 0 42 68 1 0 0 0 0 M END > 56947225 > 1.2 > 1 14 11 22 4 19 6 7 12 8 2 16 21 23 18 10 13 15 20 5 9 17 3 > 54 1 1.45 10 -0.65 11 -0.57 12 -0.36 13 -0.36 14 -0.85 15 -0.49 16 -0.57 17 0.42 2 -0.08 20 0.36 22 0.57 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.44 3 -0.34 31 0.17 32 -0.11 33 -0.15 34 -0.15 35 0.05 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 0.08 44 1.3 45 1.3 5 -0.34 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.34 8 -0.34 9 -0.65 > 12.2 > 11 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 15 donor 1 9 acceptor 5 2 16 28 31 32 rings 6 14 17 18 19 20 21 rings 6 23 24 25 26 27 29 rings 6 30 33 34 36 37 38 rings 6 35 39 40 41 42 43 rings > 45 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0364F21900000001 > 122.7793 > 55.843 > 10076449 9 10953457435798749958 10580692 12 18333450919996797448 10674148 151 17385724725548141208 11374522 81 18408045096346000110 11409948 35 17531239501431286194 11443803 9 16415479354774672559 12013929 2 18407762530441957928 12013929 94 8862939477345873825 13150687 139 17846509122956266279 13383668 40 18040995104034399098 15131766 46 17684661205128271356 15289351 153 18408885123018813241 15320295 40 17489593359245289680 15347591 1 17972607855396666392 15392192 29 13623536787480601817 15890870 6 18273215296059933898 16728433 110 8934995962781131378 18335252 98 9295293828870729288 20105231 36 12829207793660002832 20501277 279 9439403527714630292 21057603 192 17895191048385901564 21403212 168 18343304764796131686 21792934 111 18413388762081650000 2851757 15 18408889568467635281 335507 130 9079113341722390266 3552219 110 12901544637517955710 4874694 18 17989491818767497198 54039377 194 11025797604668115643 57303763 39 10809642415057498473 6691757 9 16271656671737586142 9663363 56 18410576189962753832 > 845.85 48.52 2.46 1.74 17.57 0.24 0.32 -17.97 6.11 0.27 0.43 -1.94 1.09 1.7 > 1823.265 > 469.4 > 2 5 10 $$$$