56642893 -OEChem-05062421253D 49 52 0 1 0 0 0 0 0999 V2000 1.7211 3.2648 -0.6027 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -0.0781 -1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 4.2661 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -3.0623 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 0.4738 0.9881 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.0505 -0.3525 -0.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 2.3565 -0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 0.7740 0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 0.6658 -0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 1.5052 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.5496 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 0.2776 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4341 -1.7097 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 2.6020 2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 0.6717 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 3.7064 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 1.9596 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 4.4513 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -2.3869 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 -2.3684 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -3.7228 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -3.7041 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1896 -4.3814 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -0.5053 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -0.7443 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -2.1321 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 0.2813 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 -2.3389 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 0.0033 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1578 -1.3223 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 2.1414 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 3.2712 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 3.2095 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 -0.2090 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 1.4858 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1498 0.9371 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 4.8411 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 5.2681 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -1.9021 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -1.8898 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -4.2487 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 -4.2200 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4833 -5.4217 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9836 1.4798 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -1.3001 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0354 1.2928 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7294 -3.3292 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3907 0.7718 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2308 -1.4764 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 24 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 56642893 > 0.8 > 1 17 77 87 70 25 75 55 60 82 24 78 58 79 39 94 41 83 63 90 46 66 92 14 80 74 32 72 44 13 69 64 86 33 4 28 37 21 22 7 65 12 18 84 35 91 96 93 68 88 54 56 52 76 89 36 42 38 10 2 26 31 61 30 43 15 47 20 95 50 49 29 34 16 9 62 53 73 85 45 57 67 11 27 3 5 40 6 51 8 19 23 71 81 48 59 > 41 1 -0.37 10 0.12 11 -0.04 12 0.62 13 0.12 14 0.14 15 0.37 16 0.57 17 0.65 18 0.29 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.05 25 0.01 26 0.54 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.49 6 -0.16 7 -0.23 8 -0.49 9 -0.46 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 5 1 7 16 17 18 rings 5 5 6 10 11 12 rings 6 13 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings > 30 > 0 > 0 > 2 > 0 > 0 > 1 > 8 > 03604D4D00000001 > 112.3447 > 40.598 > 10319688 45 18410854322299964760 10462674 125 16263987681060297646 10483366 6 18193816195166624837 10622 236 18056469793407036727 11014199 57 18410574028264641474 11069576 57 17691112056600111815 11315621 246 18339371751943144534 11409948 35 17832986423696885867 11552529 35 18272367534351962312 117089 54 18121225538946164587 12107183 9 18340218461864300139 12633257 1 15625661746750314427 13009979 54 18200885096343114081 14429380 30 18335984272207958890 14659021 117 18261106374972768320 14844126 61 18190180083568162960 14950920 106 17274545428839286986 15219462 58 14977468761862566671 15250474 111 18044362843599005010 15361156 5 18188792556461694030 15803439 3 17319825310899964293 16110190 28 18342182141695933314 17492 89 18122063371606989619 17686467 74 18340481279735419392 17780758 139 18273495667230264051 19246450 95 18196391238445441745 19301676 85 18264759983419635199 20775530 9 18265603450228733387 21033648 29 14259420667762647227 21796203 349 17904517268793712187 229767 44 18269567039781680369 23559900 14 18267011942246550825 3504750 166 17972864883989396458 4409770 3 18189892016238860581 44880168 125 17346322583657912638 4616759 239 17916008081044057530 484985 159 18262789658238872837 5309563 4 18337950207329868182 5486654 36 18335989769744817027 56633871 153 18411706478281557803 6058803 2 18053120685642591393 613672 6 18121469570354939314 6431902 208 18335700580949288050 7970288 3 18408884070598746898 > 578.72 14.61 6.3 1.25 25.18 1.44 0.1 -16.97 2.52 -5.63 -1.17 -1.52 0.08 -2.48 > 1248.459 > 319.1 > 2 5 10 $$$$