49786474 -OEChem-04232413123D 51 54 0 0 0 0 0 0 0999 V2000 -1.1517 2.3571 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 1.5478 1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 0.9130 -0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.9160 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -1.4317 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -3.6210 0.2963 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 -3.1535 0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -1.9694 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 -2.4784 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 0.2112 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 -0.1097 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -2.1504 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -1.2236 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 -0.8729 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 -3.3119 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 1.6133 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -0.1849 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1779 -1.5420 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 2.6272 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 1.9175 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 0.5354 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 -0.8214 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 0.2172 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 3.9452 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 3.2356 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 4.2494 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 -2.9614 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 2.0453 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 1.8088 2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 0.5241 -1.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.6254 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -0.5058 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -4.0776 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 0.0142 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -2.3468 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -4.0946 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 1.1423 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 -1.1236 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 4.7406 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 3.4728 -2.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3683 5.2757 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2907 -3.9177 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 1.8041 3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 1.1796 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 2.9075 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 2.1297 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 0.9585 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 2.6461 3.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0457 -0.4997 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 0.6775 -2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 1.1819 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 21 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 49786474 > 0.8 > 1 28 45 19 50 16 11 59 63 34 53 13 62 41 58 35 36 55 18 47 43 56 40 52 20 9 31 33 23 32 37 46 57 60 12 21 15 26 51 54 44 17 61 10 29 48 6 30 27 25 42 5 14 38 3 49 4 24 8 39 2 22 7 > 42 1 -0.36 10 -0.03 11 -0.18 12 0.15 13 0.05 14 -0.15 15 0.08 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.06 5 0.33 6 -0.57 7 -0.54 8 -0.2 9 0.14 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 9 cation 5 5 6 8 9 15 rings 6 13 17 18 21 22 23 rings 6 16 19 20 24 25 26 rings 6 5 9 10 11 12 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7AE6A00000001 > 120.8575 > 50.866 > 10006869 2 18338224974063716411 10165383 225 18268167365400163032 10498660 4 18336827477330403748 10670039 82 18335426794226904764 11059845 2 17901072297838580256 12107183 9 17898839151168659594 12788726 201 18114740533412603915 13402501 40 18128536153419915818 13965767 371 17605832504694260268 14347329 18 18335420141454886404 14468879 13 17752491958134629761 14725015 67 18267284603570582082 14848178 96 18048028580425867164 14955137 171 17975425920968826427 15131766 46 15480966059732521890 15961568 22 17761204819344161724 18608769 82 18412266159379777244 20510252 161 18412263956114691763 21033650 10 18044121062868033278 21049683 271 18044099179951644223 22122407 14 15068627106110844014 221357 26 17988652925733753246 23536364 44 17845391972546255364 238 59 17760930636667752785 24771293 8 17983288524376313115 283562 15 18335143098467940571 350125 39 18412553115019789090 3886686 26 17758080767096109546 46194498 28 18130237072660644580 469060 322 18261125088119000385 474 4 17545314177800029173 5252454 2 18266751172848381272 6677587 24 15292898710945031943 7399639 24 18058159699844728290 7808743 9 18261395507950358292 9981440 41 18265592326263222851 > 578.97 10.91 5.31 1.71 13.13 0.29 0.76 2.49 -3.75 -7.93 -0.01 0.59 1.82 1.92 > 1278.796 > 311.7 > 2 5 10 $$$$