9954017 -OEChem-04192420003D 65 68 0 1 0 0 0 0 0999 V2000 -3.2868 1.5140 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 -3.0420 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 1.7526 0.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 -0.8772 -0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0884 -0.5679 0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3382 0.3237 -0.2763 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3252 -1.9535 0.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6420 -0.2733 -0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7472 -1.6266 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2330 -0.6867 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5535 1.0917 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8745 -3.3295 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 0.3484 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 0.5535 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 1.4013 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3331 -1.8213 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5351 -0.7196 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9440 -2.8894 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -1.8271 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 1.8203 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 0.8655 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 0.7043 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8558 1.1682 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 0.8232 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 1.7039 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 0.7490 0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 1.0493 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 0.7406 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 1.0190 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0277 0.8536 -1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 1.1320 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9537 1.0192 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3097 -1.9325 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5179 0.3546 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5765 -0.4287 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1644 -2.3752 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4182 -1.5522 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3799 -0.4014 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6748 -1.6304 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2895 1.8900 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6308 1.5660 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9268 0.4475 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8519 -3.3859 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -3.5767 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5610 -4.1033 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 1.3243 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 0.0391 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.9202 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -0.4176 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2762 -1.6899 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4071 -2.1277 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 -0.9794 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0542 0.2203 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -3.8535 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -2.6396 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9396 -1.5603 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1096 -2.0109 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 2.2440 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 0.5470 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 2.0718 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 0.3031 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9771 0.5809 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 1.0910 2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 0.7522 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 1.3146 2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 22 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 20 58 1 0 0 0 0 21 26 2 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 2 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > 9954017 > 1.4 > 1 8 14 11 3 4 9 2 6 10 12 5 13 7 > 32 1 -0.36 10 0.27 14 0.28 15 0.08 16 0.3 17 0.3 18 0.28 19 0.28 2 -0.56 20 -0.15 21 -0.15 22 0.54 24 0.09 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.81 5 -0.66 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.27 > 10.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 6 7 8 9 rings 6 15 20 21 23 25 26 rings 6 2 5 16 17 18 19 rings 6 24 27 28 29 30 31 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0097E2E100000001 > 88.5992 > 40.598 > 10625338 86 9511465541906876287 106641 1 14405185080119198365 11211813 74 11819284369273711014 11386260 185 16660370319976066060 11408170 108 18411426081627033675 11409948 41 14852154068003394938 11456790 92 16630526228191056675 11607047 74 18117282661022783820 11638347 137 18273214196527311024 12013929 2 18413385416075071329 12013929 94 18342461426993618926 12082328 90 18409162200186363557 12089408 11 18412267242165729753 12539745 222 18059577945338468385 12539765 74 8214148468604858561 12592606 108 18409448081208117201 13617811 41 16370729197881673878 13668630 136 18040432196069970277 14117953 113 17167864166366130258 14118638 360 15502643872214893697 14251764 18 13398636061092023633 14344974 52 8646762293133120073 14849402 71 10807930471289692499 15065858 18 18412819214630842933 15198563 99 16370998569124042149 15247644 1 18343865515526539190 15347590 135 15482674545904271610 15510794 2 18410290302598746508 15690457 1 18410854364916776064 15706992 2 10231754526303122021 16728433 281 12613292245907372839 1818759 1 18334577936479280651 18603816 31 18059286669831652063 18643901 69 17894348865707284765 19301679 30 17417540086529705056 19841028 212 18409728435378387602 20105231 36 18201164248834573566 2026 5 18336264535714118482 21033648 29 11239416183438484612 21130935 74 18341613656057188312 212700 22 18408318908721746907 21362267 20 18271241729489398927 21792934 111 13686296868080722528 21792965 169 17023200322484042925 232437 2 18412545423091804673 23569943 247 17974567988603646650 23576562 1 15503234430518475647 249057 3 15502377859157144681 255183 451 18040998453502313748 3178227 256 16774079591637451244 33532 11 18411980256429012418 3711267 37 8718549454065249399 3991529 128 15339113581663235328 439807 62 18343301474856379538 44575985 93 17489584558768273414 45377200 153 18334294305603607099 504579 68 15357704080071137084 5758199 1 12175628378258774701 5937810 71 11458690692023390887 6201320 215 17774165588167819857 636775 72 9727642709309252595 9937071 3 18407761447435271723 > 610.4 37.73 2.74 1.08 33.89 2.65 -0.03 29.06 -0.06 -1.47 -0.34 -0.21 -0.39 0.31 > 1292.546 > 344.1 > 2 5 10 $$$$