53301277 -OEChem-04252408413D 63 67 0 1 0 0 0 0 0999 V2000 -2.2697 -0.0804 2.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 2.1209 -1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 1.3670 2.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5051 1.7551 -3.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 0.6526 0.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8315 -0.4151 1.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7121 -0.4789 0.8317 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5964 1.0801 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -1.9066 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -1.8186 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 0.1816 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -2.6343 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 0.8749 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 2.5387 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 1.2785 -0.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 0.9355 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 0.4090 2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 1.3713 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 3.0339 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 2.8249 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -2.3030 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -3.9392 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9244 0.0188 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.4552 -2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -3.6135 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 -4.4265 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 0.5383 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8679 1.2473 -2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -4.1577 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 0.6138 4.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 -0.0463 4.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9097 1.5226 -3.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.5433 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 0.4683 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -2.2038 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -2.1715 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 1.4100 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -0.1579 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 2.6414 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 3.2085 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 1.2729 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3981 0.7404 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 2.4997 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 4.0971 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 3.1268 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 3.4716 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.7350 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -4.5693 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -0.5173 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 2.0359 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -5.4468 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 0.3532 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -5.2520 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9512 -3.8703 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -3.7755 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8994 1.6597 3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.5723 4.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 0.4605 5.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -1.0983 4.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 -0.0290 3.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 0.4541 -3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 1.9992 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 1.9950 -4.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 16 2 0 0 0 0 11 23 1 0 0 0 0 12 22 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 24 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 53301277 > 0.8 > 1 5 17 16 6 9 3 2 15 14 12 13 10 8 11 7 4 > 32 1 -0.43 10 -0.14 11 -0.14 12 -0.14 15 0.54 16 0.09 17 0.66 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 0.14 3 -0.57 30 0.28 32 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 6 0.2 7 0.44 8 0.3 9 0.14 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 6 7 9 10 12 rings 6 10 12 21 22 25 26 rings 6 11 16 23 24 27 28 rings 6 5 6 7 11 15 16 rings 6 8 13 14 18 19 20 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501D00000001 > 100.9231 > 40.903 > 10721379 63 18053641608644085557 11421498 54 17060331950881695359 11443803 9 17537673963182304941 11578080 2 17681308522816034813 11582403 64 17606365896150194873 11763715 3 16629381567941515195 12156800 1 16392326031995314671 12160290 23 17690298414022583330 12422481 6 17970370297525658587 13004483 165 17183325761232931542 133893 2 18199186183559039762 14400156 96 17688364136804265137 15324884 4 17968389965325219678 15328829 1 17345755153541124609 15878777 1 15386777165006983155 17980427 23 13729011091219249679 17980427 26 17915206583599988728 19319366 153 17630636498778796416 20602899 9 18199737210661765060 22182313 1 17968674734367857263 23419403 2 17900572019262133315 238 59 18265598914890689334 27425 322 17487929836543465305 376196 1 17679830822101430852 44802255 64 18189051074974975012 46194498 28 18049693279974598589 469060 322 17462851213427603602 70251023 43 17908966730690028509 > 630.09 7.45 4.81 4.03 2.46 7.01 -2.19 -6.86 2.2 5.8 1.35 -8.77 -2.6 2.47 > 1382.433 > 339.9 > 2 5 10 $$$$