1348667 -OEChem-04192401053D 53 57 0 0 0 0 0 0 0999 V2000 -1.3556 -2.4498 0.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -2.5521 1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -3.5630 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 0.3859 3.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.9596 0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 0.6873 1.3167 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -2.0735 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 0.5993 0.5185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 -1.1029 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 0.1795 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -1.0926 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 0.1934 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 2.3692 1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -2.0616 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 3.2217 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -1.7021 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -0.3756 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 -2.3736 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -1.4551 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 3.6128 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 3.6057 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -2.6560 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 -0.0698 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5354 0.7662 2.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 -2.3346 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -1.0361 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -2.0682 -3.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -1.1500 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 4.4029 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 4.3959 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 1.3991 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4681 -1.4566 -2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 4.7945 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 2.5923 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 2.5774 1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 0.9625 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -2.8418 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -1.2212 0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 3.3277 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 3.3070 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 -3.6808 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 0.9452 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -3.0971 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -0.7719 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -2.3049 -4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 -0.6761 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 4.7157 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 4.7020 -2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9931 2.0637 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 1.9879 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 0.6120 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2136 -1.2190 -3.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 5.4106 -3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 36 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 27 1 0 0 0 0 18 37 1 0 0 0 0 19 28 2 0 0 0 0 19 38 1 0 0 0 0 20 29 1 0 0 0 0 20 39 1 0 0 0 0 21 30 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 32 2 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 33 2 0 0 0 0 29 47 1 0 0 0 0 30 33 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 1348667 > 0.8 > 1 94 32 35 33 13 77 29 91 39 50 83 21 82 34 88 49 86 99 71 81 17 3 70 30 51 31 11 67 37 25 62 79 43 47 38 78 66 75 90 36 97 64 59 92 80 102 45 105 24 23 54 40 18 61 52 46 73 16 69 85 19 48 74 9 84 6 26 42 22 14 72 104 27 98 7 101 95 93 10 41 44 100 20 63 76 87 58 15 68 60 96 4 56 55 28 57 103 65 53 12 89 5 2 8 > 48 1 1.37 10 -0.09 11 0.26 12 0.11 13 0.4 14 -0.01 15 -0.14 16 0.31 17 0.31 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.06 32 -0.15 33 -0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.05 52 0.15 53 0.15 6 -0.49 7 -0.57 8 -0.57 9 -0.06 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 3 5 8 12 cation 5 5 9 10 11 12 rings 6 14 18 19 27 28 32 rings 6 15 20 21 29 30 33 rings 6 16 17 22 23 25 26 rings 6 7 8 11 12 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0014943B00000001 > 101.7574 > 56.013 > 11045515 52 18411128139323203934 11115154 58 17702363209401565559 11445158 3 18046371848600223439 11477941 20 18190765093407072908 11578080 2 17242743236427456605 12156800 1 17472645379429006521 12160290 23 18194956336525209080 12788726 201 18190161426451651478 133893 2 18046922746469022712 13690498 29 18054528928241453478 140371 6 18196372752373293130 14068700 675 17632004342783765435 14289585 56 18190171305288064661 14400156 96 17181121215320396787 14508225 48 18410289220873467708 14674994 50 18200589173265562333 15160629 57 17247509697224610532 15210252 30 18188471554072478548 15420108 30 17413040785731757323 15439362 3 18120923173654039205 16628084 112 18121499050974211439 16988056 13 18121471778226697213 18603816 31 14904794161666681878 21304303 282 16880455001094787536 21641784 216 18336557049325661412 21860390 5 17977357732405932908 23559900 14 18125990809608167138 26353 1 18338505426310079780 376196 1 16745931780824461964 4066623 53 17978186609422604070 4353968 344 18411421701545700412 4394409 98 17393616100879403812 4403749 210 11708610316582737535 46194498 28 17758092067297366247 5080951 261 17629175153927752454 5081480 168 18266721632305757405 > 645.44 8.95 6.04 2.67 8.46 8.29 0.6 -8.72 -2.87 -0.27 -4.08 -4.46 0.61 -1.83 > 1429.763 > 346.7 > 2 5 10 $$$$