67981500 -OEChem-04232411253D 46 48 0 0 0 0 0 0 0999 V2000 -0.2001 -1.4073 -1.9861 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 -1.0540 1.6376 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 0.7595 1.7378 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1534 -0.4967 -0.0424 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 2.6797 0.8088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 2.8004 -1.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.5604 0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 2.5461 -0.9572 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 0.9670 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -0.8509 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -1.8197 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 0.3208 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 1.5018 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 0.7726 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 2.1835 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -1.2179 1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 1.0489 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 1.8621 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 -3.1556 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 -2.5540 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -3.5228 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -0.0094 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 0.5805 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 1.0913 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -2.4012 -1.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 0.1544 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 0.6653 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.1968 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -2.2015 -3.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -0.5491 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 -0.4806 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3636 2.2596 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 3.3636 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -3.9297 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -2.8402 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -4.5626 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 0.5569 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 1.4526 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -3.4615 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -2.1182 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -0.2072 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 0.6978 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5037 -0.1345 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 -2.8074 -3.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -2.5072 -4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8234 -1.1559 -3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 13 2 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 23 26 1 0 0 0 0 23 37 1 0 0 0 0 24 27 2 0 0 0 0 24 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 67981500 > 0.8 > 1 33 166 55 158 118 147 64 29 107 31 103 67 94 99 165 139 58 167 74 68 96 115 140 76 133 34 164 132 37 170 5 66 63 100 7 44 110 130 54 51 70 12 141 23 112 92 142 154 109 137 104 111 138 114 150 121 124 32 136 127 48 151 101 120 53 24 47 28 161 17 27 129 134 152 102 22 144 3 122 82 35 19 69 11 98 148 85 77 81 162 88 26 91 119 2 60 78 159 6 117 163 59 40 97 93 42 149 156 18 8 145 38 131 113 153 80 146 65 41 126 160 21 106 62 4 168 36 73 157 128 71 45 30 116 50 61 56 49 135 108 39 105 125 46 155 13 25 123 84 57 95 10 90 75 79 83 89 143 169 43 72 9 87 14 16 52 86 15 20 > 40 1 -0.33 10 0.12 11 0.1 12 -0.15 13 0.54 14 -0.14 15 0.62 16 -0.15 17 0.09 18 -0.04 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 23 -0.15 24 -0.15 25 0.23 26 -0.15 27 -0.15 28 -0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.29 8 -0.54 9 0.12 > 7 > 7 1 29 hydrophobe 1 5 acceptor 1 6 acceptor 1 8 donor 6 10 11 16 19 20 21 rings 6 17 23 24 26 27 28 rings 6 8 9 12 14 15 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 040D50BC00000001 > 113.8323 > 35.538 > 10190108 129 18266751353702004435 10366900 7 18260832618089413065 10906281 52 17749975292125075561 11445158 3 17241054339259282164 11488393 25 17985001296898921966 11578080 2 16082482242222834951 11963148 33 18040718112402400139 12035759 4 18124848343764368871 12156800 1 17831055602786594655 12166972 35 8934991556265563043 12422481 6 17485677010686412895 12592029 89 18335988584249057794 12839892 36 18114732759906413514 13140716 1 18191312786929919337 133893 2 17390190829673342658 13583140 156 18187915162734707877 14223421 5 18044092354309250033 14251751 93 18272368702139896431 14251757 17 17417545643763608654 14790565 3 18261967352486098364 14840074 17 18411981373489664381 15420108 30 17988084388017115921 15849732 13 17676207979618589004 17980427 23 16733279983790700933 19591789 44 18335422417170102104 20028762 73 18269842089113321583 20567600 347 18187371995648591442 20642791 13 17764858492140223898 20691752 17 18191568930379096968 20905425 154 18119533137352603068 22956985 138 17679576749522698730 23419403 2 17407456520572208230 23558518 356 17836360819467724152 23559900 14 17756979013426299802 25222932 49 18190754205660254187 2818148 4 18271792506766278118 3178227 256 18262815054275499513 3298306 158 18336544928379396432 3383291 50 18270125592211686998 469060 322 18116129229667555151 5265222 85 18335146419347435940 57091435 65 18267582408002778734 59755656 215 18186804634267559904 6669772 16 18273215266908312414 81228 2 17765133360935188648 > 557.13 8.96 3.54 2.12 0.51 1.67 0.79 -2.99 -1.1 -0.37 0.4 -0.94 1.57 -1.18 > 1198.729 > 310.2 > 2 5 10 $$$$