24790866 -OEChem-04252412573D 54 57 0 0 0 0 0 0 0999 V2000 1.5804 -3.9517 0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -2.6507 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -0.0003 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -2.1330 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 3.2594 0.6444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -3.3346 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.0506 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 0.2651 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -1.3488 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -0.9296 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -2.5017 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 1.1137 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -2.9288 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 1.5628 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9162 1.7363 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -2.5200 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 2.6295 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6579 2.7952 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -1.3197 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 -1.4524 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 -0.5938 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 0.8774 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 2.2349 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 0.4156 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4815 3.1306 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0467 1.3114 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 2.7486 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2737 -1.0338 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7952 2.6688 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 -0.2359 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.5176 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 1.1386 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.6158 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 -1.2073 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -1.1447 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -0.6948 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -3.3955 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -2.7485 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.1075 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 1.4146 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6078 3.0178 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 3.3147 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 -0.4819 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 0.1901 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -1.1894 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 4.1906 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0756 0.9664 -0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 3.8249 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 2.2658 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 2.5734 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2822 -1.1839 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2004 -1.5779 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 -1.4759 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6225 3.3660 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 24790866 > 1 > 1 69 68 61 114 129 126 24 91 5 20 84 140 127 147 111 52 36 96 137 46 60 104 79 90 47 85 72 78 153 88 134 33 15 131 59 67 4 107 122 8 143 54 102 132 64 49 106 17 145 130 14 6 100 55 19 75 11 136 151 37 21 97 45 98 62 31 38 57 120 42 10 99 7 138 149 25 74 53 73 116 135 27 83 117 34 110 76 93 9 81 146 87 23 141 108 28 58 2 118 44 50 13 125 119 113 150 70 144 3 92 29 133 124 35 109 26 71 80 32 103 89 65 94 30 18 139 41 154 40 142 115 86 39 12 22 112 66 121 63 48 105 77 56 51 128 152 101 148 43 123 82 95 16 > 35 1 -0.57 10 0.3 11 0.3 12 -0.14 13 0.72 14 -0.15 15 -0.15 16 0.2 17 0.16 18 0.16 19 -0.15 2 -0.02 20 -0.04 21 0.46 22 0.08 23 -0.14 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.36 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.62 54 0.15 6 -0.41 7 0.14 > 7.2 > 8 1 1 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 2 6 16 19 20 rings 6 22 23 24 25 26 29 rings 6 4 7 8 9 10 11 rings 6 5 12 14 15 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017A475200000001 > 78.99 > 40.601 > 10050765 1 18410013247355308874 10439779 11 18336825398423891988 10595046 47 18410854327148735671 10673678 19 18341896247198310243 10675989 125 18338520707961929008 11135609 127 18192420871939912133 11408170 253 17556865720414901713 12107183 9 18261098670371599714 12633257 1 15502667030383232682 12821665 9 18411979170704399255 13540713 4 18264791963593373922 1361 2 18408608041556548408 14168556 18 18336551620766956939 14251764 75 18340779147663321385 14394314 77 18411424977936989609 14429114 114 18338516322943458693 14739800 52 18335130969126603011 14849402 71 18118401748657463090 14931854 50 17988936573853230624 15198563 99 17696748131577164791 15979999 66 17624425169133088550 16992787 43 18342463626101829793 16993089 31 13326277235602591685 18608769 82 18268151032177749483 19053607 189 18410848872092253880 19438510 23 18187082871039513474 20058555 10 18410575076458720917 20691028 202 18408044034987859908 20715895 44 18410855430564758834 20775438 99 12247096668386490364 21033648 29 18187092775192133322 21298829 104 18409169930404718733 21315764 268 18189332359986661252 21424621 283 18407759257022997275 23569914 2 17026803336247461541 2748736 6 18408879659382334972 2838139 119 18411698759835365471 2851757 15 18411981390706651466 3246875 12 18408887365022954723 34797466 226 17987802891750367495 376196 1 18410859850076303714 3918712 181 18411411821629158001 393628 179 18199173174240796152 4073 2 18334019389252407787 4112364 45 18114733863665756818 44249763 50 17702654618120491302 44317340 157 18201159849922697211 5104073 3 17967251992139195026 5219985 13 18411701014946416462 5372103 7 15983669309235406418 56633871 153 10953745529568367305 57091435 61 18408882914993627018 5951187 136 18200038335135240326 6176135 31 18261111898233067916 7288768 16 18113336439894705075 9849439 229 18335138708952978154 9981440 41 18261117404143381603 > 564.26 20.33 4.92 1.01 6.69 0.91 0.08 -22.92 -1.31 -2.51 0.81 -1.14 -0.18 0.72 > 1214.898 > 309 > 2 5 10 $$$$