69623070 -OEChem-04192416423D 45 47 0 1 0 0 0 0 0999 V2000 0.8825 -1.6774 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8515 2.1460 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 1.3492 -0.6905 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -1.4385 -0.3026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 1.3417 -0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 3.1103 1.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 1.0237 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 0.8407 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 1.1751 0.3276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6333 0.5075 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -0.2385 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -0.5180 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.9873 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 0.8526 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 2.1752 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 -0.9340 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 -2.8715 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 -0.7749 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6328 -1.0038 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 1.7831 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 0.0020 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 1.3609 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -2.0768 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -2.3055 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5893 -2.8420 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 0.4935 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 2.0847 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 -0.2170 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4177 1.3782 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 1.4132 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9105 2.3418 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5689 -1.9853 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -3.4451 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -3.1181 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 -3.1590 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -0.1882 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.6112 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 2.8489 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2301 -0.3327 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 2.0906 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 -2.4943 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1689 -2.9005 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -3.8553 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 3.1269 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 3.8290 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 14 20 2 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 69623070 > 0.8 > 1 143 44 79 13 104 22 122 108 6 103 81 42 75 148 125 88 69 96 35 147 86 142 106 24 7 20 123 135 25 134 53 93 18 73 55 41 126 49 54 119 146 133 138 33 116 30 107 109 52 98 101 71 141 11 117 28 2 31 115 58 77 62 144 132 4 82 19 105 39 59 68 37 3 102 87 84 17 99 32 92 130 80 12 47 127 95 89 124 46 10 23 112 150 21 145 120 70 67 111 72 66 29 38 94 60 118 110 26 149 61 50 85 5 8 34 40 91 74 97 56 48 100 121 14 27 76 36 83 45 114 128 43 90 57 129 64 136 9 139 113 140 137 63 65 78 16 131 15 51 > 37 1 -0.57 10 0.39 11 -0.14 12 0.12 13 0.63 14 0.18 15 0.57 16 -0.15 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.9 31 0.36 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 5 -0.63 6 -0.8 7 0.06 8 0.27 9 0.47 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 1 6 donor 6 11 18 19 23 24 25 rings 6 12 14 16 20 21 22 rings 6 4 5 10 12 13 14 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 04265D1E00000001 > 65.0747 > 45.7 > 10675989 125 17331960526336662525 11370993 144 18268149755917841141 11405975 8 18338521824384406801 11545043 162 18412822503752995808 12107183 9 17979916012543677898 12422481 6 18342167848493620078 12616971 3 16660373558006743060 13583140 156 17989198261514629777 14178342 30 18335994090423764693 14341114 328 17417541305519494346 14790565 3 18122065566630950108 14844126 61 18410574020360658819 15183329 4 9151185254991384752 15188451 53 18114455764169258851 15348495 7 18411135831757603504 15788980 27 14634868651918283196 16126227 98 17982448510879299752 16994733 274 15624824809193600281 17349148 13 17822300123079956398 17844677 252 18341052999057490920 17913733 40 17632576059245583294 19377110 9 18264782110605359852 21065198 57 18338802195464994493 21065199 12 18411986840476590719 21315759 227 17386580183611271587 21673915 165 18409728495302019142 21859007 373 17462842078322971605 22122407 14 17203326685017337353 23559900 14 18126850400210356406 312425 54 18261107427245179952 32027 91 17977100167607954814 392239 28 17987803037019386032 4015057 19 18200295651132329261 4073 2 18408323272328514848 4403749 210 18339346565906818908 484985 159 16515696580525789977 5104073 3 18410293571279758450 5364581 5 18340200907442379304 5924683 9 18409448107357761457 6371380 46 17547583582357639477 6431902 208 18263080066811492507 > 482.83 15.45 3.17 1.24 8.06 0.25 -0.17 0.17 -5.44 -3.76 -0.16 -0.77 0.14 0.87 > 1037.016 > 264.4 > 2 5 10 $$$$