56932089 -OEChem-04182421553D 50 53 0 0 0 0 0 0 0999 V2000 -0.6973 2.3640 0.4188 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 2.7864 -1.1289 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -2.7940 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 2.5174 -0.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.9502 1.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 3.6821 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -1.6163 -0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -2.6294 -0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 1.1911 -0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4459 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -1.8356 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -2.3190 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -1.7218 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -0.8325 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3246 -2.5407 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.4973 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -1.5748 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 -0.8140 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -3.5176 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 1.3015 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 0.5716 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -1.4964 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 1.2763 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 -0.7921 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 0.5917 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 2.2218 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4099 1.7441 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 1.8428 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 2.3921 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -2.1441 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -3.4928 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -2.8354 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -1.1237 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -1.3061 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -3.0166 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 -1.9807 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -0.6872 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -1.5243 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 -2.7988 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 -4.5201 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5568 -3.1852 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 -3.6044 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 0.5851 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -2.5753 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 2.3556 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -1.3238 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 1.1380 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 1.3406 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 1.5254 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5842 2.5801 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 56932089 > 0.8 > 1 15 48 29 39 31 28 49 42 30 43 26 27 33 7 46 36 3 23 13 38 2 12 47 17 32 11 44 34 45 22 4 8 10 20 21 6 40 19 14 25 5 9 37 24 18 16 41 35 > 36 1 1.5 10 0.37 11 0.37 12 0.27 13 0.27 14 0.11 15 0.27 16 0.21 17 0.47 18 0.09 2 -0.08 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.11 3 -0.57 4 -0.57 43 0.42 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.84 8 -0.81 9 -0.75 > 6.2 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 2 26 27 28 29 rings 6 14 16 17 18 20 21 rings 6 18 21 22 23 24 25 rings 6 7 8 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0364B6F900000001 > 75.143 > 55.867 > 104564 63 18341334503866461438 10688039 33 18116716412243386135 1100329 8 18411136918173481816 11513181 2 18059855004835539687 11756154 67 17905894674282041142 12422481 6 18126876913460031163 12788726 201 18267600180846052908 13140716 1 18412543236669166600 13583140 156 17313667040482469313 14765038 42 18129675080173992721 14787075 74 17987225643044033768 14790565 3 18119820359518295604 14866123 147 18263638481363903866 15042514 8 18411420600615410252 17138139 8 17841674553724046837 17492 54 18196914618727825869 18603816 31 16153710869740525114 20197701 30 18265328400391079092 20587220 17 16980434607833288481 21033648 29 17703211988780040170 21041028 32 18266740362526636023 21133410 90 17274541035894663489 21236236 1 18412260653258136022 21641784 216 18115882956190451580 22182313 1 17774179936429202414 23227448 37 18410293571290197063 23419403 2 17274247495516145480 23559900 14 18201151084348172288 25147074 1 18260268560582827892 3052486 1 18338504335225031728 3380486 145 18264227892711030585 338550 245 18333737918169861268 350125 39 18339363070970232781 38695281 34 18048315549072119345 463206 1 18411135801455792973 469060 322 17385438830216412295 5104073 3 18338504301682756682 5171179 24 17701239559140039048 5486654 2 18268995293171260133 563151 74 16268226058215592346 6438718 38 18060133241274396623 70251023 43 17840566413085148575 > 566.09 11.08 4.64 1.14 7.63 0.52 0.04 0.53 -1.52 -6.19 -0.26 -0.93 0.03 0.14 > 1202.199 > 316.3 > 2 5 10 $$$$