208901 -OEChem-04242420013D 52 53 0 1 0 0 0 0 0999 V2000 4.4315 -2.7631 -0.5297 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8299 -1.8236 -0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 2.9920 -0.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -1.6859 0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5998 -0.0278 1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 -2.1281 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -2.7869 -0.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 -2.6215 -1.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 0.4592 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4745 -0.6701 0.2901 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0475 1.1280 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 3.5686 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 3.6118 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 0.6497 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 2.2312 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 2.1799 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 2.3781 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 1.2748 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 2.8564 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 -1.0417 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 1.5232 1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 1.5374 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -2.7291 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 -0.4182 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.2242 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 0.2384 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 -3.9317 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -4.2254 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 0.0641 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 1.2182 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -0.3676 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 4.1044 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 4.1154 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 3.1033 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 4.6559 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -0.2099 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 2.6154 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 0.8975 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 3.7292 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 2.0122 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 2.0387 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -3.0617 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 -2.2388 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -0.2829 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 -0.2198 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -4.4369 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -3.6243 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 -4.6451 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5302 -0.2750 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -5.0896 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -4.2891 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 -4.1721 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 17 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 49 1 0 0 0 0 6 20 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 208901 > 1 > 1 89 26 33 90 14 17 87 72 63 10 49 52 40 75 95 80 15 61 13 47 92 74 62 85 22 12 48 97 37 35 7 71 16 30 46 58 11 18 55 56 20 64 53 19 105 69 4 34 91 76 66 24 68 96 32 41 36 81 27 67 102 38 2 88 5 84 51 28 42 57 6 73 106 29 8 44 98 25 50 78 60 54 23 101 103 83 100 93 104 65 77 43 59 94 31 9 3 45 82 21 99 86 79 39 70 > 36 1 1.38 10 0.34 11 -0.14 12 0.14 13 0.28 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.56 20 0.66 21 -0.15 22 -0.15 23 0.28 24 0.08 25 -0.15 26 -0.15 28 0.11 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.27 40 0.15 41 0.15 44 0.15 45 0.15 49 0.5 5 -0.65 6 -0.57 7 -0.65 8 -0.65 9 0.14 > 11 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 20 anion 6 11 14 15 17 18 19 rings 6 16 21 22 24 25 26 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0003300500000001 > 69.7254 > 45.757 > 10675989 125 12717464911965500754 10692045 39 18411149048025821851 10864689 126 18119802509243459423 10928967 22 18113615642854282842 11135609 12 18409720743328843544 117089 54 18268154158486919854 11756154 5 18194955246084238574 11796584 16 17896866686725970684 12107183 9 18198917928813887905 12422481 6 18342746213158285585 12925494 130 18126280836276285625 13533116 47 18340207496301616313 13561361 72 18335696156673887795 14251740 57 18408886243593320212 14251764 30 18337675208989227424 14739800 52 12031524150617562253 14866123 147 17980761537175867569 14950920 106 17988928838384716779 17492 89 18411416181226262708 17859628 70 18339358669093582176 1813 80 16878775149539130045 20775530 9 18341041909699430398 21315759 227 18118107088267686406 22889206 1 17554881444991016313 23559900 14 18408600344700464516 3117164 225 18343027662270715065 345986 75 17704076191676023505 3886686 26 17840037247428853729 404807 14 18196662787367868563 4435113 14 17896052099128544163 50080093 196 17762880457563886854 56633871 153 18343015619002458319 613672 6 18194936618441713300 6422251 121 18261109626126523827 6433294 58 18338232773259433202 7970288 3 18192708947827675946 86090 222 17822292430941236307 9555976 147 17346612885013819163 9980921 177 18129399133352766945 > 538.99 14.67 5.7 1.4 10.11 2.7 0.04 13.22 2.72 -4.17 0.19 -0.77 -0.16 2.33 > 1108.688 > 310.9 > 2 5 10 $$$$