44258723 -OEChem-10012103223D 50 53 0 1 0 0 0 0 0999 V2000 2.2924 -0.0653 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 0.6200 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 3.4615 -0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 0.7723 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 1.5763 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -1.4456 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 2.4312 0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 3.0325 0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -0.5177 -1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 2.5424 -0.5655 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1421 1.3398 -1.2348 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5461 2.1107 0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0821 0.2967 -1.6202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5738 1.0415 0.0744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6839 -0.9866 -2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 0.2327 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -1.0302 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 1.2669 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 0.8170 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 -0.5218 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1997 -2.1189 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 1.7144 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -0.9729 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -2.4600 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -2.8083 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1751 1.2608 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 -0.0802 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -3.4905 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -3.8388 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -4.1799 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 3.0663 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 1.6745 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 2.9678 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.7195 -2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 1.4857 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -1.5495 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -0.7776 -3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 -1.6458 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 3.7077 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6396 0.1443 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 2.2615 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4166 -2.0171 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -1.9399 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -2.5521 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 1.9582 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -3.7569 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -4.3740 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 -4.9818 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 3.2316 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 0.2309 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 39 1 0 0 0 0 4 11 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 18 2 0 0 0 0 8 22 1 0 0 0 0 8 49 1 0 0 0 0 9 27 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 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 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 44258723 > 0.8 > 1 21 23 26 4 22 14 19 18 16 15 6 20 3 25 12 9 7 11 5 2 13 24 10 17 8 > 41 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 16 0.09 17 0.05 18 0.47 19 0.09 2 -0.36 20 0.08 21 0.03 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 -0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.68 50 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.53 > 4.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 10 11 12 13 14 rings 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 6 16 17 18 19 20 rings > 30 > 3 > 2 > 0 > 0 > 0 > 1 > 12 > 02A355A300000001 > 97.9288 > 81.308 > 10675989 125 18412268337229604264 10721379 63 18265335010398462971 10764073 3 12687855617473637271 1100329 8 17763465020087134233 11370993 70 18338805618991656124 11578080 2 16881927302993264475 11582403 64 16410930782734558962 12035759 4 18200884958888024395 12156800 1 15622800805301341566 12730499 353 18335993021177387387 12788726 201 17176880393932615618 133893 2 18043257842290400418 13540713 5 18199465472940566537 13617811 41 18337382838551516285 140371 6 17552072897377307835 14955137 171 17186750233062884659 15475509 35 13901902337160844143 17980427 23 18051951663541241498 1813 80 17904473005008575787 18681886 176 18198339550990032566 20197701 30 18335701710261319198 20567600 347 18335699463946106610 20691752 17 17314800594279236347 21344244 246 18340772542378738150 22393880 68 18342741763065687205 23366157 5 18189048703425274003 23559900 14 17983847896579869531 238 59 18339940246166841178 25147074 1 18199749146861314081 3298306 158 18410574019559013154 404807 78 17680146567608938571 4280585 95 17408819721754254318 469060 322 17898030142453863467 474 4 18041000639455348615 5895379 119 17555738707350664827 6138700 20 18338240354504912910 6669772 16 17987786540535356906 67856867 119 18336820884418265683 9981440 41 18335419131330249611 > 564.56 10.5 4.6 1.45 11.19 2.99 -0.12 -6.16 -4.4 -4.82 1.04 -1.22 0.45 -0.82 > 1244.171 > 299.5 > 2 5 10 $$$$