4837986 -OEChem-05211321393D 54 58 0 1 0 0 0 0 0999 V2000 -4.0739 -0.9029 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 0.4745 -1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4141 1.0852 0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -1.5192 -1.0683 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4030 -1.6024 1.3852 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2401 -2.4974 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.0285 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -2.5431 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -2.6361 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -0.1770 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 -0.2614 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -1.7474 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.0961 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -3.5866 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 1.4152 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -0.9803 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 1.7857 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 2.3127 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 -0.5961 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3363 -0.6778 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 3.0487 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8976 3.5757 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 0.0993 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 0.0176 1.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 3.9438 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 0.4062 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 0.1221 -3.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3373 2.5086 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 -3.5344 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -2.3841 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 -2.5465 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 -3.6310 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -0.0578 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 0.6008 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 0.4936 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -0.2022 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -2.7916 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -3.4699 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 -4.5833 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -3.5494 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 1.1035 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 2.0772 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -0.8739 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 -0.9813 2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 3.3349 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 4.2730 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 0.2497 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0955 4.9271 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 0.6078 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -0.9643 -3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 0.5040 -3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 2.8314 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 2.9027 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 2.9033 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 4837986 > 0.8 > 2 8 3 6 7 5 4 1 > 35 1 -0.57 10 0.27 11 0.27 12 0.68 13 0.45 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.81 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.81 6 0.06 7 0.2 8 0.27 9 0.27 > 5 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 6 15 17 18 21 22 25 rings 6 16 19 20 23 24 26 rings 6 4 5 6 8 9 12 rings 6 4 5 7 10 11 12 rings 6 4 6 7 8 10 13 rings 6 5 6 7 9 11 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0049D26200000002 > 118.899 > 69.072 > 10498660 4 18341894039542935200 10673678 19 17684627867607820757 10937287 8 18194117409216863097 10948715 1 18194111916074880891 11135926 11 15913059750816094340 11582403 64 14638487003626821767 11640471 11 17968376745204781962 12107183 9 17974549326954752490 12173636 292 18411133602516615431 12788726 201 18261114127336476835 13140716 1 18119534481872675691 13828863 39 15360274773075624060 13965767 371 17752198392851036428 14142880 1 18186791474783203173 14468879 13 17917704682523828212 14739800 52 18265030583865791288 14790565 3 18054227623131867361 14863182 85 11135306226700218015 14950920 106 14707220898289030516 15163728 17 18195540185768510125 15961568 22 17908702079364758672 16945 1 18410849976025299715 1813 80 17910960463078465735 21033650 10 18263944240533436166 22907989 373 18412263960736304293 22956985 138 16386206283477706730 23227448 37 18411131463411937657 23558518 356 18260266313345157355 23559900 14 18199182881056477066 238 59 16987717883658908646 24893989 43 15829931216847330789 283562 15 18262227932568090731 394222 165 17902779770423975011 46194498 28 17773891964005794484 469060 322 18115323262222926737 474 4 17905606601892107081 5895379 119 18335432300480993052 6523845 18 18052847774181413281 7808743 9 18410851058172253872 9849439 229 18193834843187110017 9981440 41 18340195311094406083 > 548.66 9.63 4.29 1.85 11.18 1.61 -0.81 7.32 -0.88 -6.74 0.35 1.92 0.1 0.46 > 1214.324 > 288.8 > 2 5 10 $$$$