16813637 -OEChem-04162412223D 44 47 0 1 0 0 0 0 0999 V2000 3.1178 2.2155 -1.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6205 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 0.0360 -0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 3.2282 0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 0.7362 0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.8595 0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 2.6693 -0.3571 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 1.3216 1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2125 0.5933 1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 2.3616 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6245 1.7708 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 0.3943 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -0.0484 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 0.2589 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -1.1246 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 0.1831 -1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -1.0457 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 0.9173 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 -1.2086 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 -0.5829 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7185 -1.8117 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -2.3136 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 -2.4045 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 -1.5802 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 2.3017 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -3.5324 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -3.5743 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 1.7946 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -0.4557 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 1.0837 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 2.5571 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 3.3004 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 1.8271 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 0.9377 -1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -1.2570 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -2.3388 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 -0.4034 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 -2.5865 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8622 -2.4289 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4563 -2.1761 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 -4.4602 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5356 -4.5346 -0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6748 3.6429 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0883 1.9819 -0.6218 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 18 1 0 0 0 0 3 19 1 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 36 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 16813637 > 0.8 > 1 116 54 108 10 114 83 77 57 21 32 81 93 131 128 16 9 95 36 67 119 43 55 123 61 97 127 28 68 100 31 60 66 107 53 117 104 51 92 94 115 58 56 129 89 69 52 7 12 23 122 79 73 49 124 44 111 62 38 86 101 80 59 130 70 45 96 39 11 90 85 88 15 82 14 27 30 118 71 126 105 42 109 8 112 106 37 84 113 63 50 46 48 98 24 41 47 64 72 121 29 110 13 33 78 40 65 91 87 34 22 6 103 5 18 2 120 125 26 35 74 3 102 25 75 17 76 4 99 20 19 > 38 1 -0.57 10 0.06 11 0.57 12 0.57 13 0.12 14 0.06 16 -0.15 17 -0.15 18 0.05 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.71 26 -0.15 27 -0.15 3 -0.28 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.48 6 -0.49 7 -0.8 8 0.06 9 0.3 > 5.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 3 14 15 18 19 rings 5 5 8 9 10 11 rings 6 13 16 17 20 21 24 rings 6 15 19 22 23 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 14 > 01008E4500000001 > 75.6922 > 50.85 > 10369192 42 13623827002953357042 10595046 47 18263367056684213572 10940486 97 18335423456473398020 11227688 84 17977659037849314911 11545043 162 17988920080724815250 11796584 16 18343305834379884918 11809386 21 18335698360197735419 12107183 9 18191020110556791560 12403259 226 18128248085805679273 12643181 29 18340201878763993858 13690498 29 18338241569089029879 13782708 43 17488741336866267951 14251751 18 18343021125060899606 14289585 56 17095512968427061174 14347332 77 18339922735664316215 14790565 3 17692818081955678729 14866123 147 18342179977792084683 14910302 57 18337942502079086541 15042514 8 18338236094002714067 15183329 4 18261392209214761244 15230672 131 18192713341495531626 15250474 111 18334568049565311914 15484559 13 14502806001469403028 15510800 12 17416983746584025726 16990350 14 16759456877299905128 17492 89 18194400215385385707 17844677 252 18410577326936928280 19958102 18 18336533950590564485 21065201 7 18341883125872358737 21304303 282 16986326967338148849 21703447 108 18053651753367517968 22393880 68 18411978074691075786 23522609 53 17980515487389971481 23559900 14 18270109249032190913 23572383 38 17988931016049537926 249057 3 18335700512155587989 3004659 81 18408322211856818354 3298306 158 18131633357110769839 335352 9 18411979148844401901 44062 13 18413388756588826391 5085150 59 18201709609710182599 508706 21 18343025488594926111 5104073 3 18060140989247556498 513202 73 18262249919033044123 559249 180 18411697651765256555 58902169 19 17822867394582945998 59755656 215 18271524178456950781 59755656 520 18336540526670992613 633830 44 17095526227054855048 86090 222 16557932090387137790 960060 61 17894916252477980086 > 517.23 15.3 3.81 1.04 12.94 0.87 0.02 5.83 2.99 -5.7 0.36 1.23 -0.14 -0.96 > 1146.988 > 276.8 > 2 5 10 $$$$