53383156 -OEChem-05122404373D 58 62 0 1 0 0 0 0 0999 V2000 -0.7500 -1.2692 1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 1.2660 0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 2.4147 1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 4.5206 -2.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -0.8104 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -2.0670 -0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9305 -0.9135 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 -0.7600 -0.8892 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9981 -1.9718 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 0.6500 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -1.3916 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 0.2653 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 -1.9976 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 0.1568 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 -3.0901 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 1.3997 -2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 1.2013 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -3.1353 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -2.7178 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 1.2997 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2596 -4.2171 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 2.7006 -2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 2.5021 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -4.2409 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 3.2518 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 -1.7934 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 1.4678 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -1.0178 2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 -1.7104 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 2.7696 2.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 3.3042 2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -0.1592 2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3989 -0.8519 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3134 -0.0763 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9705 5.0216 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3155 -1.3005 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 -3.1459 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.9811 -2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 0.6714 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -2.0871 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 -3.1621 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -3.5848 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 -3.1040 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -5.0779 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 3.2790 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 2.8690 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 -5.1166 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0305 0.7470 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -1.0735 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4320 -2.3080 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 3.2573 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6007 4.2537 2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1168 0.4447 3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2786 -0.7868 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1266 0.5924 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 4.4445 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 5.0853 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 6.0427 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 25 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 41 1 0 0 0 0 19 26 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 32 1 0 0 0 0 28 49 1 0 0 0 0 29 33 2 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 34 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 53383156 > 1 > 1 26 63 58 66 87 36 47 68 88 65 11 41 85 30 64 90 50 52 34 80 75 56 43 22 28 54 37 78 48 45 39 35 70 40 89 8 69 31 42 33 82 86 21 84 83 55 59 44 38 6 20 3 23 81 9 73 53 51 12 32 24 57 25 2 29 62 72 67 46 76 14 16 60 27 19 79 74 10 49 71 61 77 13 7 5 17 4 15 18 > 52 1 -0.57 10 -0.14 11 0.57 12 0.63 13 0.18 14 0.53 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.44 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 -0.15 35 0.28 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 7 -0.63 8 0.5 9 0.12 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 3 20 27 30 31 rings 6 10 16 17 22 23 25 rings 6 26 28 29 32 33 34 rings 6 5 7 9 12 13 14 rings 6 9 13 15 18 21 24 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FF400000001 > 109.7522 > 55.874 > 10165383 225 18270972366245427212 11297750 10 18264774255379344086 11445158 3 17702948019715403551 12422481 6 18261948673498819649 12633046 712 17911531895596922036 12788726 201 17822307776658917493 12988421 55 17700103755792635376 13383668 251 18201987855557301770 13540713 4 18265605494717367492 13757389 114 17548709929284043828 140371 6 18261396706108823941 14790565 3 17841150275123154944 15420108 30 17616818077265142036 15629462 23 16689076034092911119 15775530 1 18337942382009939006 15840311 113 18201170875747168971 17913733 40 18130778001741459952 17980427 23 18049440641392747727 1813 80 17967822669107695583 18365409 1 17339557511539380767 18393751 57 18053370291570822504 1979834 28 18337963414158708803 20600515 1 17459185355729531883 20739085 24 18191873546133157613 21639891 77 17905330620057658058 22182313 1 18260823774577735727 22223350 30 17754444665168106888 229495 10 18059281111062224015 244849 19 18267858381141765844 25223398 141 17680723518690663917 3380486 145 18264192781447934983 3493558 16 18059027128519491433 5171179 24 18268710511264760975 552612 73 18339649945185240204 563151 74 17917427657033126602 613672 6 17968384532692607435 621550 34 18412539942360418982 6523845 18 18200879573811853632 7399639 24 18339913913864468846 9658208 31 17755300063576656829 9777508 108 18045498608739595741 9981440 41 17695297700062556584 > 681.86 12.1 6.09 2.41 9.06 2.46 -0.13 -1.53 -9.51 -3.23 3.6 0.13 2.01 6.44 > 1511.447 > 361.1 > 2 5 10 $$$$