71398 -OEChem-03282417503D 44 45 0 1 0 0 0 0 0999 V2000 -5.9747 0.6459 -1.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 1.1186 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9745 -0.7393 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6618 -1.6342 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.9751 0.4564 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7530 0.8467 0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4015 -0.2716 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 0.7249 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 2.2467 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 1.9942 1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -0.3955 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 0.0972 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 0.1880 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 0.9058 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -1.0891 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -1.2769 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.0744 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 0.3257 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 -1.2027 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 -1.8570 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 -0.6210 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 -1.0557 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 1.0921 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 -0.0728 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -0.2817 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -1.1775 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 0.1210 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 1.7078 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 2.4322 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 2.1723 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 3.1358 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 2.9200 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 2.2007 2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 1.7347 1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 0.7248 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 1.9826 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -1.5431 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -1.9094 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 -1.7467 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -2.9338 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8888 0.4687 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 2.0445 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1356 -1.2521 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3101 -0.9333 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 41 1 0 0 0 0 2 18 1 0 0 0 0 2 42 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 M END > 71398 > 0.8 > 1 29 113 147 45 155 94 124 26 22 158 86 115 149 55 79 128 150 121 151 35 157 144 109 145 129 52 87 152 125 47 76 60 25 38 83 122 148 81 50 57 112 34 28 53 15 80 23 77 58 146 119 154 103 89 43 75 51 63 126 118 74 78 117 21 44 91 56 27 61 42 84 24 46 130 13 9 139 30 2 143 98 120 92 88 110 64 32 97 140 31 114 16 127 48 142 70 54 133 141 62 156 49 111 85 68 59 65 14 96 73 132 106 11 5 136 137 39 108 153 37 67 17 4 72 116 95 131 3 36 10 135 66 93 107 12 6 18 123 71 90 134 104 33 19 7 105 69 102 138 41 101 82 20 40 8 100 99 > 28 1 -0.53 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 3 -0.53 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.45 42 0.45 43 0.45 44 0.45 7 0.14 8 0.14 > 5 > 9 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 donor 1 9 hydrophobe 4 5 6 7 8 hydrophobe 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 171 > 000116E600000001 > 57.5298 > 45.848 > 10447042 23 18343018883240796190 10670039 82 16805315570858971439 10835480 77 18334008419363115164 11796584 16 18113615694526148730 12236239 1 16056880255819886213 12516196 113 17989205957958685912 12596602 18 14908178646754930790 12633257 1 17275106158362836589 12760667 363 18272653415658929315 13402501 40 18335424577523282355 13533116 47 18131070407853472302 13685833 64 18410860979725724227 14251751 18 18114751532961089443 14251752 14 17676481722831136585 14251764 18 17917716812133801673 14386348 63 18335703862129494731 146900 427 17417809591395509192 14840074 17 17846498140481842622 14848160 23 18333452045125423242 15183329 4 16950280685195922831 15527383 91 17703792543540449033 15537594 2 18131353037706744790 17492 89 17984144764983340686 17844677 252 17676212385648717933 17857418 61 17704353277422373737 1813 80 18059311914694687237 18222031 100 17131836469265144820 200 152 18201719539621316432 20281389 69 10592043544612747822 21033650 10 16371288796990951932 21236236 1 18271246015502003161 21267235 1 18272657805991342214 21279426 13 18264208011375417079 21315764 119 17023464140285988974 21623969 137 18342184370584032591 2215653 11 18409721868604857223 22224240 67 16128368277676810942 2297311 6 17530966891419554317 23198884 109 15285361717238484579 23402539 116 16298382478612441612 23522609 53 17843993496060486817 23536379 177 17167578293327006220 23559900 14 18261669371986700049 23622692 88 15697999647750412137 239999 70 18260551126265219994 2871803 45 18335421236370613090 3004659 81 17822012012668865246 314194 84 18131912658886483462 329604 57 18410015429408879868 3411729 13 15625361580872420280 345986 75 17417811686564232842 34797466 226 17603874441429941252 4325135 7 18272091613168839716 46194498 28 17894630383475842044 465052 167 18202569500732618782 5104073 3 18271804559061156784 5283173 99 18114739330779809765 59682541 35 18201993366252907530 59755656 215 17749106669043164906 59755656 520 11386369240262863121 67856867 119 15482379976109865697 > 429.27 17.6 1.8 1.12 1.15 0.31 -0.07 -6.48 0.88 -1.55 -0.26 1.28 0.17 1.36 > 905.097 > 242.3 > 2 5 10 $$$$