196981 -OEChem-04262421543D 37 40 0 1 0 0 0 0 0999 V2000 -0.4805 1.4982 1.0784 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4806 1.4981 -1.0785 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 2.3676 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 0.7946 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6263 0.7944 -1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 0.6332 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5203 0.6331 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 0.2630 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.2632 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -0.5940 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -0.5938 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 0.1001 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 0.0999 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -1.1016 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 -1.1015 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -0.7592 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 -0.7591 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 -2.0178 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6443 -2.0183 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 3.0285 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8017 3.0285 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 -0.0197 2.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 1.5113 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -0.0201 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 1.5110 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.8691 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 -0.8689 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 0.3580 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 0.3579 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 -1.1569 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 -1.1569 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -1.7806 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -3.0553 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5276 -1.9272 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 -1.9292 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 -1.7804 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 -3.0555 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 17 2 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 196981 > 0.6 > 1 2 > 25 1 -0.84 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.84 26 0.15 27 0.15 28 0.15 29 0.15 3 0.74 30 0.15 31 0.15 4 0.51 5 0.51 6 0.1 7 0.1 8 -0.14 9 -0.14 > 0.6 > 6 1 1 cation 1 2 cation 6 1 2 3 4 7 8 rings 6 1 2 3 5 6 9 rings 6 6 9 11 12 15 17 rings 6 7 8 10 13 14 16 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003017500000001 > 93.7034 > 31.972 > 10610426 29 18410853261105166081 10618630 7 18342457028055668306 10863032 1 14056716850694397691 1100329 8 13816692083645321589 11086676 242 16773795922053498840 11578080 2 18410843365501354084 11769659 78 18410859858174731365 11796584 16 18269838765351901767 12077114 3 15913054166493309641 12251169 10 15770053947294872101 12363563 72 18409727365498533027 12382932 28 15339117909924639120 12390115 104 13109805398941876930 12491281 212 9511167526377897692 12507560 40 15123516882315520346 12553582 1 18338813259253289059 12633257 1 15625934387016701107 12824470 246 18410570652320438442 12892183 10 15769781234030761986 13299463 15 16298398967023818632 13544653 18 18408602561093031738 13911987 19 17027439072953346468 14178342 30 16414382029760042307 15209294 21 13182722746283906898 15210252 30 13623799549253610279 15342168 16 10015589415170097811 15342816 4 18412552028356146670 15534591 1 8790875285515310673 15906896 17 17754460053741172437 16752209 62 17458887285457872069 16945 1 17345768381819298184 1813 80 18342465849844732412 18186145 218 14996289114779080388 192875 21 14779531362957893488 19784866 240 18410572903374041735 19862831 5 15647050460530368119 19868273 293 11963400639074163164 200 152 17749395832337934482 20361792 2 18410576201502535397 20559304 39 16844459404262218229 20645477 70 17750229382426937815 20671657 53 18259987088867330605 20775530 9 18121217584677171090 21421861 104 16481610796256927135 21713013 43 16081663265295782659 21731228 192 13398626160453688012 21731516 1 18410578387493059457 22182313 1 15503238819231474148 22907989 373 12614480821554053122 23379529 103 17749405757913268202 23402539 116 17458629943918390810 23557571 272 17604690253478273316 23559900 14 16008752416465441524 25 1 13479410509640924756 2748010 2 15553620482278792312 2838139 119 7925910370471122126 3286 77 18272927249788808139 3323516 105 16153718673131656577 394222 165 16196775681640600097 427121 178 12607135083247860759 463206 1 18259977184842376531 5262128 65 16877953698014069550 7097593 13 15913323585428352606 76465 3 18410570690911866407 90316 7 17703523090251137529 > 381.05 7.58 1.88 1.73 0 0.08 0 -7.02 0 0 0 0 0.22 -0.67 > 847.315 > 202.1 > 2 5 10 $$$$