58261697 -OEChem-04242423533D 47 50 0 0 0 0 0 0 0999 V2000 1.2025 -0.6215 0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -0.6160 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 -4.7398 0.0967 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 -4.7453 0.0962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 0.7270 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 0.7323 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 1.3733 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 1.3829 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 1.4644 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -1.2201 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 1.1230 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 2.2462 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 1.1374 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 2.2575 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 2.6186 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 2.6409 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -2.6593 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 1.7457 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 2.8690 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 1.7663 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 2.8865 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 3.2847 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 3.3130 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -3.3915 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -3.3967 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -5.3438 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -6.8346 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 2.5484 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 0.4477 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 2.4504 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0936 0.4618 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 2.4589 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2934 1.5419 -1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 3.5448 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 1.5689 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3119 3.5663 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0274 2.6666 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6434 3.4479 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 4.2666 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2104 4.2664 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0300 2.6877 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6332 3.5042 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -2.9299 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -2.9396 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -7.1826 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -7.2319 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -7.2359 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 10 2 0 0 0 0 3 24 2 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 26 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 28 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 12 19 2 0 0 0 0 12 30 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 58261697 > 0.6 > 1 5 3 6 2 4 > 35 1 -0.62 10 0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.14 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.16 25 0.16 26 0.48 27 0.14 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 43 0.15 44 0.15 5 0.31 6 0.31 9 -0.15 > 3 > 8 1 1 acceptor 1 3 acceptor 3 1 2 10 cation 3 3 4 26 cation 6 1 2 5 6 9 10 rings 6 3 4 17 24 25 26 rings 6 7 11 12 15 18 19 rings 6 8 13 14 16 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 037900C100000001 > 85.8367 > 40.598 > 10319688 45 17690002657783670018 10411042 1 17257653851135576442 10721379 63 17982177720820625429 10937287 8 18410575088995099460 10940486 97 18117006687703799172 1100329 8 18339642227297996050 11014199 57 16680635057868303430 11056379 131 17977675530517437060 11763715 3 17181111336198509796 11796584 16 18339364171774616612 12107183 9 18335124398860615032 12160290 23 17898295149660803778 12293681 160 17988926664773381240 12730499 353 18337965480639787161 12788726 201 18051957401585815943 13140716 1 18410856516690129794 13248334 5 18050285868938211163 13590594 115 17041489310953582721 13690498 29 17622465143933027604 13757389 114 18190755313144658076 138480 1 17762055436946649802 13955234 65 18194688060104473809 14790565 3 18410575076073144340 15042514 8 17833835254080639322 15230672 131 18408329891843828454 15439362 3 18265332807017176756 15664445 248 17624988127058674670 15878777 1 13491148015189356471 15927050 60 18412263956484151862 16087824 20 18049724315910497031 17539 30 17907576179003618510 17913733 40 18339379482604988369 17980427 26 18268982090467835565 1813 80 17263846884775452959 19319366 153 18270960146599655821 19427546 20 17975418228814144740 19784866 34 18411698764378570709 20238998 120 17042322212337901935 20505436 4 17894910763510360952 21033648 29 18341890843934851808 21049683 271 17757570559092565038 21120745 212 17398691467146721692 21796203 349 17260506602957902715 22033318 11 12124560435062077206 2255824 54 18052818053239573567 23559900 14 17833822778028904169 23845131 108 18408605851291097251 23929065 36 17908970351627455824 249999 5 18265897952147019505 255183 313 18123210132043311035 283562 15 18268706281243908599 3091708 16 9192408135912249603 3103668 31 17903346349857486791 3627633 1 17617940669798720527 3886686 26 18051938620532017080 4058900 60 18341060618092487241 4409770 3 18120085345666871391 4516262 110 18338513029020476341 5385378 56 18266465313006084201 563151 97 18410844465798504837 57634706 229 18128562498639442968 59755656 520 18410567414226678252 6058803 2 17913762818229228325 6376802 90 18268721683218457740 6677587 24 16309288457291994391 6679774 75 18114738219074546234 6695519 79 18269298840675502353 6697151 62 17252565900228491253 6700243 42 17404627675249964804 6703917 75 18267043776101771269 77188 2 17401767419528304671 9658208 31 18340777043314267700 9777508 108 18196652015214966984 9981440 41 18409445899544404313 > 535.72 10.73 9.03 0.94 0.14 22.82 0.04 -22.74 1.13 -0.12 -1.18 0 -0.63 0 > 1188.746 > 282.6 > 2 5 10 $$$$