160237 -OEChem-10171916143D 38 40 0 0 0 0 0 0 0999 V2000 0.4154 0.4966 -0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 0.0324 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 2.4792 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 -2.2036 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -3.2001 0.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 2.4195 0.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 0.4743 -0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -0.9038 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 0.3314 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 -0.6139 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 -1.0128 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -2.0856 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 1.4678 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 0.1255 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1237 1.3631 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -0.3254 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -1.8551 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 0.9240 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.3005 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5271 1.1965 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -1.0280 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4046 0.2205 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -0.2339 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2172 3.2318 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 2.4324 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -2.7192 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 1.6965 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -2.2771 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -1.7955 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -2.9156 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5739 0.5685 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8311 -0.2835 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4353 -1.1936 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 3.6096 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7922 2.6207 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 4.0832 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9562 2.4328 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -0.3151 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 160237 > 0.6 > 1 6 12 7 11 3 4 2 9 8 5 10 > 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 -0.15 14 0.08 15 0.08 16 0.03 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 37 0.45 38 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 0.09 9 0.08 > 3 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 6 1 8 9 10 12 17 rings 6 16 18 19 20 21 22 rings 6 8 9 11 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 57 > 000271ED00000001 > 93.8087 > 50.784 > 10319926 262 18337658807442924690 10411042 1 17832430078606178195 10493431 412 18265060145935700297 11315181 36 18113340838399794508 11595378 159 17240750771161009292 12107183 9 17831011330431979826 12236239 1 17167860898450009802 12390115 104 18269287789239507913 12403259 415 18272369793647132728 12596602 18 16226335914430610688 12916748 109 18408889537738342651 12969540 114 18261374660005062863 13140716 1 17902241340201716019 13402501 40 18412543232432059160 13533116 47 17531515500108273554 13540713 5 18050835634381419851 14787075 74 18272082821017207393 14790565 3 18339084765859144033 15042514 8 18118410768246994723 15183329 4 18335139757415576202 15196674 1 18338518538665885890 17844677 252 18341338855032705792 200 152 17346598564611288494 20510252 161 18413110580131012827 20645477 56 18335422382900066750 20645477 70 17417821600050397822 21033648 29 18342167873756950536 21065198 57 18410576223594498282 21236236 1 18412545380073865221 21267235 1 18336555979293364751 21279426 13 18269278954728806270 21315764 268 18334568053854783556 21421861 104 17677602065899969250 221357 26 18202560678880530449 23227448 37 18339922735474074574 23402539 116 18337949090437833415 23559900 14 18340768238804845064 283562 15 18409165537349591659 3004659 81 18262242115299032166 34797466 226 17775292681178173652 350125 39 18409733967480659929 3545911 37 18411139147624959676 4073 2 18187370965267916522 4214541 1 18410576180317719212 495365 180 17632285809914138954 5104073 3 18261675861396915898 5283173 99 18413389826215031376 59755656 215 18410859841891914734 59755656 520 18259697908835874534 633830 44 18270675346890483813 9709674 26 18340775918164809022 9981440 41 18187367606250174003 > 452.82 13.56 2.84 0.77 9 0.44 -0.06 5.58 -1.92 -2.23 0.71 -0.3 0.01 0.4 > 1001.57 > 242.9 > 2 5 10 $$$$