71501162 -OEChem-05082411573D 66 69 0 1 0 0 0 0 0999 V2000 -1.5740 -1.6565 0.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -1.4449 2.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 2.6490 1.3447 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 0.5254 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 2.1318 -2.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 0.4185 -0.8596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 0.4555 0.8471 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 2.8261 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 -1.0706 -0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2334 -3.4777 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -2.2424 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 0.1956 -0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -0.7987 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -3.0299 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 1.3609 0.2510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9057 -1.7195 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 -4.4814 -1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 -4.2056 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -1.4082 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 1.5533 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5022 2.6457 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.6780 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8882 2.4966 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 1.2575 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 -1.9902 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 2.4149 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 2.7764 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7219 2.3924 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3675 1.2228 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 1.4481 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 1.0254 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 -0.6736 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 -0.3525 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 -1.9223 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -2.5559 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -1.8754 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 0.0064 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 0.4539 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 -2.9260 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -3.8043 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 1.1606 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9493 -1.5397 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 -4.8395 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -5.3535 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -4.0247 -2.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -4.3764 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -3.6623 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -5.1865 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 2.9313 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 3.4863 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -0.2303 1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 1.4007 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 -1.0865 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -2.7434 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -2.4083 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 3.0894 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 3.1845 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 2.9809 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7573 3.5734 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 3.1355 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2938 0.7659 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 1.6324 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -1.0255 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 -2.7670 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5804 -1.8396 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 -2.1470 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 30 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 56 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 26 2 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 71501162 > 1.2 > 1 167 15 79 130 47 157 28 137 141 81 111 145 108 139 120 153 89 99 31 124 66 154 160 133 78 165 30 70 90 112 146 18 32 86 118 6 54 73 123 56 119 69 105 149 80 143 77 132 41 91 22 125 158 53 155 128 58 76 75 159 62 88 150 33 152 27 151 136 61 50 113 104 21 156 64 163 25 26 83 82 144 59 23 13 29 44 117 162 2 169 134 102 96 5 135 40 147 51 131 92 14 17 52 24 122 164 168 95 71 57 34 166 97 42 68 138 94 45 107 127 48 148 7 140 55 84 115 114 10 100 20 67 116 65 72 161 74 109 49 101 63 9 37 19 38 36 85 4 93 46 106 87 142 16 43 129 3 126 121 39 8 60 98 103 12 35 11 110 > 36 1 -0.43 13 -0.03 14 0.14 15 0.06 16 -0.29 19 0.66 2 -0.57 20 0.57 21 0.06 22 0.48 23 0.57 24 -0.04 25 0.28 26 -0.15 27 0.48 28 -0.15 29 -0.01 3 -0.57 30 -0.04 31 -0.15 32 -0.04 33 -0.15 34 0.18 4 -0.28 42 0.15 5 -0.57 56 0.37 57 0.15 6 -0.28 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.47 8 -0.73 9 0.2 > 10.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 10 17 18 hydrophobe 5 4 24 26 28 29 rings 5 6 30 31 32 33 rings 6 7 9 12 13 15 20 rings 6 9 10 11 13 14 16 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0443056A00000001 > 66.2038 > 55.843 > 10815517 723 17984132944937917479 10906281 52 18261969516995783963 11136131 41 18335689504371056858 11488393 25 18196095447614589506 11513181 2 18341896260462956015 13257819 37 18336560382172933412 13402501 40 18407760331002107385 13692115 46 18049751768718591750 13757389 114 18052267481318947174 1454969 45 18337106865016123909 14787075 74 18334570248324680249 14790565 3 18339923839260025212 15357212 105 18051994527373572861 15961568 22 18187085061446824181 1601671 61 18411135878674929600 19315958 150 18338242540838841729 20028762 73 18200304571699749543 21344244 181 17988939859745571942 21365058 27 18272378602255564604 21814621 53 15410899586668282022 23559900 14 18051123688229753917 25019877 29 18412546535441213524 3737641 26 18270685251470313341 4058900 60 18408890658973409058 4461854 278 18196389223963873875 46194498 28 18270684143717248503 484989 97 18340780243360361054 5047190 48 18412260649190379591 5265222 85 18267309909650420988 59755656 215 18412543206504032405 6442390 28 18342167899600255964 > 654.53 12.54 5.02 1.57 3.47 3.92 0.12 -8.21 -1.13 -1.65 -1.73 0.29 0.54 0.64 > 1403.181 > 359.1 > 2 5 10 $$$$