24779611 -OEChem-05082412533D 55 58 0 1 0 0 0 0 0999 V2000 -5.1966 -0.7496 -0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -1.4107 -1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 1.3231 0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6728 1.3068 0.7818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6302 0.1965 1.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3825 -0.0714 0.8159 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1704 0.2639 0.7004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0376 -1.1629 0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.2838 -0.8423 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4664 -1.2108 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 -0.2358 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0945 1.3403 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 2.1499 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 1.4123 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 1.1835 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -0.9688 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 -0.0152 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 1.5362 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 0.3393 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4304 -0.9761 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -1.1572 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 -0.7722 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -2.6049 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 2.2869 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 1.7328 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 0.3588 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -1.3951 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -1.9721 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -0.6632 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -2.1866 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 -1.1790 2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -0.6299 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 2.2045 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 0.4515 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 2.5614 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 3.0108 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 2.3913 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.3476 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 1.3486 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2594 1.3864 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -1.8901 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -1.0343 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0658 -0.9947 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 0.2773 2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 0.7029 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 2.4585 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 1.6583 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 1.4897 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 1.2953 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 0.2183 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -1.9427 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 -0.2010 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5888 -3.0659 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -2.6986 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -3.1284 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 24779611 > 0.6 > 1 20 2 14 9 16 21 4 7 18 17 15 5 22 10 12 3 13 8 6 11 19 > 8 1 -0.57 11 0.06 19 0.06 2 -0.57 20 0.06 21 0.45 22 0.45 23 0.06 > 3 > 6 1 1 acceptor 1 2 acceptor 5 4 6 11 13 15 rings 6 3 4 5 6 8 10 rings 6 3 5 7 9 12 14 rings 6 7 9 16 19 20 22 rings > 23 > 4 > 3 > 0 > 0 > 0 > 1 > 9 > 017A1B5B00000001 > 80.957 > 30.638 > 10062212 137 18260546680256390777 10498660 4 14273731880211246895 10948715 1 11314566703099900785 11578080 2 18264744675792370501 12553582 1 17749114378693914888 12633257 1 17632308855848624443 12788726 201 17897719864599121948 12916754 54 17989203776220697177 12969540 114 15647050469268086698 13224815 77 18410571794781544304 13288520 33 18059858337666129238 13583140 156 17059759036704419056 14178342 30 17131570357259539651 14341114 328 11743831487091076714 14739800 52 10665224912617273174 15163728 17 14274553130231300175 15238133 3 14780363705702085948 15788980 27 18341055133703248536 16752209 62 18114173125361886641 16945 1 17968660535411711745 17349148 13 18114174237663535674 18186145 218 18272086093418400976 19050596 39 12751231510906528418 192875 21 17676754444706968773 193927 3 17418102052033568279 19784866 240 18343584075283333479 19862831 5 17603302669618818960 200 152 18187081754152687509 20775438 99 17328283149626072151 20871999 31 17530969059655423592 21069387 34 18201723989175715298 21267235 1 17677072169413237026 21637258 2 17060048290299614855 22182313 1 17096936982188394433 22393880 68 18261666008842171636 231179 274 14562529596205264972 23227448 37 12180137483485527455 23379529 103 18196656413277919463 23402539 116 17895199853299887572 23557571 272 17847063255352124561 23559900 14 18271232893938927672 26918003 58 15985106292837506811 2748010 2 17465671486728289889 2838139 119 12614123502351775511 312423 11 18130232652174075584 3286 77 17775284988707071464 392239 28 12247384645859967038 4028521 119 14201388383359548215 463206 1 18268702986704039791 495365 180 13768191810033029000 5104073 3 16773802514665223362 59755656 215 18343018844444081743 59755656 520 18056766421281613913 633830 44 16009589040875302920 76465 3 18059857276724876110 9709674 26 18264764535646306905 > 461.59 9.75 2 1.67 3.38 0.06 -0.09 4.32 2.85 -1.06 0.37 0.09 0.06 -0.48 > 980.663 > 255.2 > 2 5 10 $$$$