46969866 -OEChem-04262405323D 57 60 0 0 0 0 0 0 0999 V2000 -9.4076 -1.4772 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -0.1195 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 -0.4944 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4925 -1.2220 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7011 -1.0232 -0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 1.0683 0.4386 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 1.7632 -0.1238 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 -3.3272 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 -2.6553 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 -2.5656 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -1.1829 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -0.1262 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2870 -0.3792 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3642 -2.3098 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 -1.2058 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7914 -0.2107 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8665 -2.0951 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 0.1003 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -0.3262 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 0.7703 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 2.1107 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 2.0155 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 0.6126 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 0.9543 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 1.9050 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.8128 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 2.1881 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 3.1388 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 3.2803 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1719 -4.4004 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 -3.1852 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3471 -2.8227 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3612 -3.0309 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -2.5912 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 -3.0158 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 -0.6838 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3318 -0.6684 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8586 0.6126 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1040 -0.9885 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1793 -3.0020 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 -2.7670 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -1.6234 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 -1.9315 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0195 0.4682 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2384 0.2123 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3689 -3.0590 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0963 -1.4807 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 0.4219 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 0.8592 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -1.2918 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9056 3.0575 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 2.9025 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 2.6044 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -0.1712 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 2.3724 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 3.9988 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 4.2415 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 12 2 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 46969866 > 1 > 5 29 117 63 60 139 78 151 150 34 28 137 37 110 93 72 114 73 71 155 45 136 19 143 129 141 85 124 115 152 7 69 146 14 116 55 3 80 61 111 39 64 13 122 74 158 112 90 31 91 132 70 66 88 26 68 101 148 11 95 121 82 133 125 86 49 157 46 126 106 98 107 83 135 33 75 100 134 154 42 145 149 44 52 108 48 130 67 76 89 156 142 144 18 159 118 41 79 87 81 138 96 102 57 113 43 105 58 99 6 120 20 22 109 147 30 94 140 35 24 131 92 40 21 103 27 8 127 65 25 128 53 32 97 4 36 153 51 56 17 2 10 50 77 23 12 119 38 9 16 59 84 62 104 1 123 47 54 15 > 35 1 -0.56 10 0.37 11 0.37 12 0.41 13 0.27 14 0.27 15 0.27 16 0.28 17 0.28 18 0.28 19 -0.15 2 -0.36 20 0.09 21 0.16 22 -0.15 23 0.54 24 0.08 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.84 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 7 -0.55 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 donor 3 4 6 12 cation 5 4 8 9 10 11 rings 6 1 5 13 14 16 17 rings 6 24 25 26 27 28 29 rings 6 6 12 19 20 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CCB40A00000005 > 93.7805 > 50.747 > 10 15 12175621776033892102 10209105 3 18335697201210458959 10299344 5 18201440311518974787 10411042 1 18408885131023503373 11408170 108 18413393138326296087 11411753 3 18266438967771941100 12539745 222 17988928825737614361 12592606 108 18337669832740290071 13008946 119 17628337575945955984 13248334 5 18049161369608815781 13530399 1 12535043366729716282 13673619 4 18341894086639901944 13685833 64 18334573581720201937 13782708 43 18339641149292418044 14216079 64 18410856564061617319 14931854 50 17458337533791492419 15064986 96 17417535696334293869 15131766 46 16340586274725888289 15198563 99 17022890234757051445 15347591 1 18412544280410185728 15510800 12 17968387818200417563 15773216 30 18263931119398941132 16992779 147 16772088458259364352 18335252 98 18410853283476963824 18603816 31 17632005447487413583 18643901 69 18040436573332423287 19301679 30 17346048762222660236 19841028 212 18410854369444281266 20105231 36 18059864931396088150 20165401 70 18343016730919323414 2026 5 18338515219226794234 20982279 24 18041578965750971331 21130935 74 18343301478634460433 21267235 1 18408041805636069324 21344244 181 18260548935357464594 22149856 69 18344148081398205640 23559900 14 18267010679901322792 23569917 315 18191871331339684307 23576562 1 17458063751154840909 25242607 90 18341323453026716555 255183 451 18260832605078469444 2835820 83 18340207367991304230 306946 40 13479426006991056446 33532 11 18413388743566826391 3504750 166 18201434797229463813 439807 62 18410295805068998718 54039377 194 18407762525340083630 5470011 282 16950289524460489150 5718773 13 18410854348016670286 5937810 71 11963657899785681495 636775 8 18409172074147177102 9831232 110 18269560451286089174 > 559.27 31.25 3.71 0.82 28.45 0.16 -0.01 -33.34 -3.02 -2.98 0.99 0.49 0.08 1.5 > 1188.381 > 311.8 > 2 5 10 $$$$