55312011 -OEChem-04262408423D 51 53 0 0 0 0 0 0 0999 V2000 -4.1243 -2.4989 -1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9079 -0.4756 -1.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 1.4575 0.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -1.3681 0.8264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -3.1435 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -2.0056 0.6274 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -3.9936 -0.4573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -3.3898 -0.4995 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 0.9055 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 1.5074 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -0.2543 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 2.6746 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -2.4113 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6547 -3.4499 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 2.4572 -0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 3.9721 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -1.2669 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 3.5371 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 5.0520 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -2.2056 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 4.8345 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -1.3238 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -0.2967 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -0.4104 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 0.5597 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 0.6165 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -1.4968 -2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6204 2.4165 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 0.5677 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 1.6898 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 1.8264 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 0.7380 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -0.5907 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 0.0706 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 -1.3767 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -4.4243 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -3.5363 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 1.4509 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 4.1540 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 3.3676 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 6.0622 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 5.6753 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -2.0903 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 -0.2297 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 1.3416 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -2.4971 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 -1.3576 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 -1.4020 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 3.0486 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5838 1.9380 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7632 3.0753 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 20 2 0 0 0 0 7 8 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 55312011 > 1.2 > 3 69 112 121 34 75 114 116 73 100 105 27 33 146 41 37 132 79 118 108 128 55 11 13 117 101 133 96 5 134 8 89 137 142 48 47 91 66 77 1 125 147 39 50 22 25 136 46 18 113 71 139 7 35 28 140 131 70 10 144 57 78 119 141 122 106 90 61 68 103 145 15 36 2 92 56 111 65 126 98 88 97 20 143 76 26 6 130 127 102 31 9 40 17 85 60 12 44 72 123 4 135 51 63 14 24 49 62 67 138 81 58 53 120 109 32 87 29 54 129 30 74 99 115 19 104 107 84 124 42 52 43 21 59 64 93 83 95 94 80 45 38 110 86 16 23 82 > 36 1 -0.57 10 0.14 11 0.3 12 -0.14 13 0.57 14 0.32 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.36 20 0.46 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 35 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 20 cation 5 5 6 7 8 20 rings 6 12 15 16 18 19 21 rings 6 17 22 23 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034BFE8B00000003 > 74.0403 > 40.601 > 10006869 2 18263913351181819555 10256941 240 17681806567419352052 10439779 11 17110139540057989275 10498660 4 18408877434757963731 10670039 82 18262811661551755982 11059048 146 17909272373189886897 11211813 163 17975159560388044198 11410812 94 18047790103489962030 11513181 2 17914342526189724742 12100795 323 17685217175321356133 13561361 72 18339069501893624976 13773456 30 17614255798381475421 14363568 33 17542532851315478523 14955137 171 18191327042274521435 151778 21 17329153468549683777 15322535 138 18121206593723322865 15721738 15 17037232023073770636 15961568 22 18122623022983433464 17627616 140 16966321774003549929 17977149 70 18266475208747065926 18336668 15 17824251829239289693 21796203 349 17755617006530545857 21859007 373 18342735209652624274 22113638 7 18265611177233133589 23536364 44 17625842478185631246 25019877 29 17200799079651980006 463206 1 18045225088021348121 5252454 2 17979365161444765393 6287921 2 18191599544473953620 653340 110 18410849936901017744 > 533.71 9.71 7 1.44 6.35 3.55 -0.17 0.58 -0.27 -7.07 -1.51 1.75 0.53 2.18 > 1126.642 > 299.4 > 2 5 10 $$$$