70469958 -OEChem-05062419273D 43 44 0 0 0 0 0 0 0999 V2000 -0.9687 1.7251 0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 0.6546 -2.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8902 0.1058 2.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 -0.4820 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -1.6097 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -0.1181 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 0.3661 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -1.9027 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 -2.2439 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 0.7322 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 0.4565 1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 1.2791 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 1.1887 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 0.9130 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3558 0.7684 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 1.3255 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 0.3024 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 0.7099 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 -0.0636 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 -0.2787 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9524 -1.0107 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 -1.2259 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4595 -1.5919 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -2.1037 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -2.9833 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -1.4638 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 -1.5101 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -2.0600 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -3.3289 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2959 -1.8519 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4736 1.4767 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 0.9870 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3934 0.4541 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 1.8296 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 2.0431 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 1.8843 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 0.9492 -3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 0.2358 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 0.3805 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5321 -0.0033 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 -1.2961 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3406 -1.6788 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2540 -2.3296 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 37 1 0 0 0 0 3 11 1 0 0 0 0 3 38 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 70469958 > 0.8 > 1 119 91 4 96 153 107 175 66 33 128 170 164 147 50 158 127 165 163 69 78 167 79 63 75 166 139 102 108 126 95 87 168 174 94 97 103 81 154 115 111 39 101 48 148 60 105 136 176 171 104 49 83 106 109 53 145 110 173 41 44 31 120 34 137 113 122 43 118 99 88 93 30 58 134 143 116 125 65 61 132 133 17 76 19 71 40 129 151 161 100 150 18 70 64 24 62 16 117 169 36 142 20 82 172 140 51 85 98 114 144 7 52 22 57 21 155 54 72 47 15 9 12 8 26 35 6 42 29 32 159 157 55 141 59 80 13 10 37 156 92 162 160 46 130 124 11 23 27 68 89 25 131 28 135 112 38 138 14 90 73 77 149 146 2 5 84 74 56 45 67 3 123 121 86 152 > 32 1 -0.23 10 0.08 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.3 16 0.2 17 -0.14 18 0.66 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 37 0.45 38 0.45 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 6 -0.17 7 0.03 > 6 > 7 1 15 hydrophobe 1 2 donor 1 3 donor 1 4 acceptor 3 5 8 9 hydrophobe 6 17 19 20 21 22 23 rings 6 7 10 11 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0433494600000001 > 67.0338 > 35.527 > 10 15 13686291387787140547 10354089 29 14189580749136734704 10693767 8 17240755126432110194 11545043 162 18130784512870137273 11796584 16 18126847097216494596 12236239 1 18040433291408138285 12403259 118 13902187097803496313 12596602 18 16415477142714008139 12616971 3 14189568663505095401 12633257 1 16559024999979745852 13533116 47 18410577301304196456 13668630 136 18114184164066445915 13782708 43 18131067104221736118 13955234 65 17916296315825129072 14341114 176 14620528821532826069 14528608 73 14996283647675998663 14849402 71 15338261502278442920 15064981 194 14634875241648570031 15183329 4 16081082667289755421 15188451 53 17060049394306533511 15238133 3 12823297935223163571 15348495 7 13398619576316399935 15475509 35 18130496445509231842 15475509 84 12390414581367282630 15510800 12 18269285586370392558 15788980 27 18341891896717907021 17349148 13 18412268341713656997 17844677 252 18273217521528915321 17857418 61 18202562891363551615 17870717 6 17458341958166852779 1813 80 18130797784572607437 18222031 100 18114174237721752625 18785283 64 16343124944195069864 19377110 9 13686003333363572813 1979834 28 14549025368475664060 20281389 69 10015867574510865351 20567600 247 18334574620464289779 20645477 70 17676211294399749380 21637258 2 18335976476810206890 22061861 79 17821729455455458799 221357 26 15791719815915878749 22289505 5 14201390578024344526 22393880 68 16370728170904572305 23402655 69 14923936843446657785 23522609 53 17701286778142808633 23559900 14 17240761852408851973 25122255 55 18409172129913348659 2916195 48 8718820994697454605 29717793 49 18040154019960446053 300161 21 11527951132357965605 3004659 81 17748823025371284873 312425 54 17346598599620127075 33382 64 18272093760277934858 3472631 163 8862935078681827059 34797466 226 16733273455883217053 4340502 62 18201430399119441250 46194498 28 16950282931522056158 465052 167 17418094304613848492 5104073 3 16845292704878725906 543368 44 11818996284273519127 5718773 13 17970057852210352042 59682541 52 17095245808745522950 7495541 125 17846492634624321864 7970288 3 18408602552503720723 960060 61 15647050447634767451 > 449.85 16.91 1.82 1.66 13.74 0.72 0.01 10.89 -0.36 -1.18 -0.02 -0.89 0.09 0.01 > 954.43 > 249.7 > 2 5 10 $$$$