53383153 -OEChem-03282411283D 59 62 0 1 0 0 0 0 0999 V2000 -4.7191 3.3153 -1.2256 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 4.3724 -2.0583 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 4.3867 0.0870 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -1.8640 1.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 1.1095 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 2.7482 1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -0.8555 -0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -2.9723 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -0.2371 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -1.1783 -0.5111 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9838 0.0637 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 -1.7598 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -2.0330 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -3.8790 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -3.2819 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 0.3162 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 -2.9571 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -1.4316 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 0.6033 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 0.9838 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 0.2899 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6699 -2.3231 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -2.9675 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 2.1302 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 1.4363 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6088 -2.3107 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 2.3565 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.8774 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -3.8349 -1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 -3.5075 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7308 -2.0291 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 3.5805 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 2.3837 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 3.6467 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 3.8221 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.7205 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -4.8043 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -4.1154 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 -3.9930 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 -2.3705 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8304 -3.0303 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 -2.2674 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 -3.8762 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 0.8171 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 -0.3831 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 -1.3905 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 -2.9944 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -3.2936 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 2.8332 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 1.6048 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6589 -2.0616 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -4.7686 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 -4.1807 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 -1.3338 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0486 -2.9470 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6107 -1.5763 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 1.9080 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 4.3421 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 4.6128 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 13 2 0 0 0 0 5 16 2 0 0 0 0 6 28 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 41 1 0 0 0 0 9 18 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 23 2 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 26 2 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 31 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 53383153 > 1 > 1 9 122 101 68 100 12 145 46 62 48 65 14 66 117 7 82 10 35 54 90 61 91 84 43 83 2 80 28 141 49 6 34 73 60 137 52 72 127 75 107 8 94 32 58 130 86 123 140 126 33 121 17 4 5 36 23 99 97 134 113 81 38 76 129 37 3 139 21 45 104 31 92 57 118 102 69 106 120 93 27 70 108 103 24 142 55 59 26 144 50 143 119 44 115 47 124 131 41 116 148 74 89 85 147 16 111 136 30 13 133 114 95 87 98 112 110 71 128 63 42 18 64 20 11 67 105 29 109 138 53 132 125 39 79 146 25 78 15 135 51 96 77 56 22 40 19 88 > 43 1 -0.34 10 0.5 11 -0.14 12 0.12 13 0.57 14 0.3 16 0.63 18 0.18 19 0.53 2 -0.34 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.05 29 -0.15 3 -0.34 30 -0.15 32 1.16 33 -0.15 34 -0.15 35 -0.01 4 -0.57 41 0.37 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.28 7 -0.48 8 -0.73 9 -0.63 > 10 > 10 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 6 28 33 34 35 rings 6 11 20 21 24 25 27 rings 6 12 18 23 26 29 30 rings 6 7 9 12 16 18 19 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FF100000001 > 78.8157 > 50.796 > 10006869 2 18189312698233438107 10165383 225 17682411247110795996 10305334 12 17828444112984347842 10906281 52 17754747352629817258 1100329 8 17468475911484583891 11227688 84 17699588947938679622 11297750 10 18338251400501649134 12293681 160 17690003332415269222 12422481 6 17975130160465886179 12788726 201 17751087014043732369 13383665 225 18116173188579215284 13540713 4 18411697660323399796 140371 6 18118129301690750887 15351339 4 17255680794450988176 15484559 13 17474368198792217511 15775530 1 18411414016736630630 15840311 113 18128842844883299779 16090146 7 15864359077401474314 18681886 176 17243042067077146836 1979834 28 17979090592664735858 20600515 1 17244137446899189763 20739085 24 17544763781619295825 21639891 77 18194133914855848650 22121540 332 18269286810002536068 229495 10 17988361567341124695 23536364 44 17116628844963881748 23559900 14 18191887805530809382 23845131 108 18117258286834990733 25019877 29 16479393111452694598 25223398 141 17896335618678251903 3493558 16 17986131792684003065 5171179 24 18341339907120598611 552612 73 18339936982012626276 613672 6 18043254746226044283 621550 34 18269840989675163466 7399639 24 18197216060680265730 9658208 31 18116719517103795189 9777508 108 18262236617117894297 9981440 41 17841677937889211280 > 665.91 11.38 6.96 2.01 7.19 3.14 0.06 -0.71 -3.95 0.66 1.49 -0.19 0.35 8.35 > 1447.729 > 361.5 > 2 5 10 $$$$