54632089 -OEChem-05092414453D 73 75 0 1 0 0 0 0 0999 V2000 -8.4749 -2.6277 1.1587 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 -3.3069 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 1.3957 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 2.1902 -0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 0.3041 0.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -0.7402 2.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -0.3932 0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 0.9265 0.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -1.6938 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 1.6311 -0.5179 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9580 1.1222 -0.4718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6596 -1.0345 -0.8908 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0952 -2.4618 -0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2698 -0.3982 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 2.1692 0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9187 -2.5440 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 -1.0934 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 2.2123 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 2.5326 1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 1.0980 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -0.7449 0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 -1.8560 -1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.4416 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 -0.1238 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 1.5153 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8939 -4.6661 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 0.4724 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 2.6115 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 1.5806 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 2.6393 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4347 -0.7689 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 0.6720 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1948 0.4682 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2259 -0.7819 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3829 1.0732 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4450 -1.4269 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6020 0.4281 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6331 -0.8219 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -0.4037 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -2.8388 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -1.0919 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -0.2826 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6891 2.9759 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -3.5647 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 -2.3099 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 -1.4700 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -0.1020 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4953 -1.7607 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 3.2585 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 1.8789 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 1.7655 2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 3.4833 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 2.6366 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.2912 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 -1.5000 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -2.9171 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -0.8733 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0267 -0.5249 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -5.0562 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -4.8031 -1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 -5.2492 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 -0.3913 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 3.4703 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 3.5073 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 2.4702 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -0.3689 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 -1.5319 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3484 -1.2082 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0177 2.0290 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -1.3156 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 2.0470 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5271 0.8989 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5821 -1.3244 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 20 2 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 21 2 0 0 0 0 7 32 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 10 65 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 69 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 19 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 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 54632089 > 1 > 1 146 108 166 169 119 38 165 155 150 17 162 97 137 47 154 104 82 105 100 172 134 159 164 5 24 145 44 102 107 152 62 167 29 126 48 101 173 123 53 74 161 99 73 34 115 136 163 36 109 30 12 128 110 106 153 160 80 130 40 45 72 75 83 122 171 133 89 113 71 18 59 129 148 98 92 149 158 118 6 90 88 121 168 37 124 151 35 4 9 50 120 28 127 46 65 41 135 86 22 63 147 70 27 77 84 125 131 69 26 103 132 21 141 76 3 112 138 116 117 33 39 52 170 140 8 67 142 87 56 139 58 94 49 15 61 174 51 60 23 96 111 175 157 54 66 93 144 85 14 143 78 20 79 95 10 16 114 19 91 68 156 42 64 32 55 25 11 2 81 13 7 31 43 57 > 44 1 -0.19 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 0.28 2 -0.56 20 0.57 21 0.54 22 0.3 23 0.09 24 0.34 25 0.08 26 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.28 32 0.69 33 0.12 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 5 -0.56 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.37 69 0.37 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.66 > 9.8 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 23 25 27 28 29 30 rings 6 33 34 35 36 37 38 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 03419E9900000001 > 135.4296 > 50.817 > 10050765 1 18193273001662175333 10580692 12 18408603627342855509 10653451 467 18334860553727375241 10674148 151 12247672764876511822 11135926 11 18340756122797185719 12522641 24 17846774135386771425 13383668 1 17749660802003792554 13617811 41 18260837003204251452 13811026 1 18408044013428373707 14118638 360 18060422370014924713 150020 25 18408605847117585559 15444296 7 18409731793884051439 15721738 202 18060139808732988321 15728490 51 18342455963463078255 15890870 6 18410858785625059988 16067689 302 18342459189099945558 18335252 98 18410293597134035655 18608769 82 18409164432798717164 19841028 212 18335700477642979619 21197605 99 18409449185278573198 21344244 246 18339925905724603618 24771750 20 17898583222008962805 24893992 56 18410575102444724618 335507 130 18273493490451880933 4093350 32 17418379077629648519 44426699 60 18261116288226707652 45266715 3 18040716939643738834 59520757 100 17604157037641686186 59755656 215 18411136927026991748 6081469 158 8862952684280677096 6086070 43 16343134857723562083 6441014 3 17402612944192870783 9831232 110 18334296457592725085 > 719.61 28.67 3.63 1.15 47.41 2.61 0.06 5.19 1.86 -4.43 -0.28 -0.54 0.11 2.5 > 1500.327 > 407.7 > 2 5 10 $$$$