6436606 -OEChem-04262412033D 59 61 0 1 0 0 0 0 0999 V2000 -3.5675 -0.0081 1.8183 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -0.7955 2.5496 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3398 -1.8980 1.0471 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 0.0004 -1.1124 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 -1.8882 -0.5753 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5632 -0.8251 0.8890 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 -0.1253 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 -0.3412 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 0.2541 -0.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 2.2345 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -1.3849 -0.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -2.7872 2.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 2.7137 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 2.6261 -0.7381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4107 1.7840 0.2812 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9335 3.9664 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 2.0991 -1.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 1.9604 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 0.3261 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 1.3816 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -1.5341 -0.0755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7780 1.3766 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -1.7928 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0111 -2.2344 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -1.4648 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 0.0809 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 -2.3601 -2.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -1.7041 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 -2.5993 -2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -0.6578 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6698 -0.6620 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -2.2714 -2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0827 -0.1527 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 0.9901 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 -0.0545 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 2.2312 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 1.1867 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 2.3295 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 3.4922 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 2.0735 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 4.3850 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0546 4.7317 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 3.7764 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 2.8119 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 1.1841 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 1.8613 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 1.9580 -2.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 0.8907 -2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -1.9143 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -1.0384 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 1.0546 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 -2.6202 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -3.0404 -3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 -2.4597 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 0.9458 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0057 -0.9415 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3254 3.1216 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 1.2631 3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 3.2959 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 19 2 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 10 22 2 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 24 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 32 2 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 37 2 0 0 0 0 35 56 1 0 0 0 0 36 38 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END > 6436606 > 1.4 > 3 161 127 72 142 68 8 61 26 35 82 20 146 75 118 128 37 117 42 157 38 53 108 49 121 14 47 66 85 70 92 112 97 4 59 99 95 155 114 2 131 30 160 73 29 27 77 156 87 64 120 165 103 6 88 123 151 140 169 10 32 139 96 104 110 159 167 125 166 40 60 65 15 41 12 18 1 153 147 158 55 100 171 69 58 16 143 56 129 145 141 126 89 93 91 162 74 22 33 48 163 50 78 134 24 115 113 63 25 94 90 39 119 135 150 152 154 144 109 13 5 138 148 23 133 137 124 31 149 86 101 46 111 107 170 81 80 28 105 164 84 79 132 54 17 83 67 7 11 45 62 130 57 116 21 19 98 52 9 168 136 51 34 44 71 76 36 122 106 43 102 > 51 1 -0.34 10 -0.57 11 -0.17 12 -0.56 13 -0.19 14 -0.06 15 -0.1 16 0.09 17 0.09 18 -0.19 19 0.72 2 -0.34 20 -0.14 21 0.62 22 0.71 23 -0.14 24 0.36 25 -0.15 26 0.28 27 -0.15 28 0.08 29 -0.15 3 -0.34 30 1.02 31 1.02 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.1 4 -0.34 40 0.1 47 0.15 48 0.15 5 -0.34 50 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 7 -0.43 8 -0.57 9 -0.43 > 12.6 > 7 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 8 acceptor 3 13 16 17 hydrophobe 6 23 25 27 28 29 32 rings 6 33 34 35 36 37 38 rings > 38 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 006236FE00000003 > 98.2807 > 35.523 > 10653451 467 18337665416807112840 10864689 126 18118967992470316758 12422481 6 18338236067741948876 13782708 43 17603873329376425981 13914758 101 13334729103310282271 14294032 229 17773021181088083630 14415360 78 17200778176784784976 15183329 4 14056724538865601794 15685185 35 16915083261493108192 1979834 28 18272090505167640596 21197605 99 18341046398246144934 21458453 9 18201434822060647154 21623969 137 18342173363062517460 22149856 69 18272381840687643081 23559900 14 17749113335639289453 24771293 8 18342461464936519256 25222932 49 18114168740685606602 392239 28 18262241010843363472 4093350 32 17989209217844138135 4280585 95 17458343044382278213 437795 51 17988919007357712960 4918855 1 16056873628843631056 6004065 56 18339643459451982681 6523845 18 18060426816260773956 > 704.05 18.95 3.76 2.24 11.09 1.19 -0.19 -2.58 -7.2 -3.34 1 -1.03 -0.79 4.13 > 1515.145 > 385.7 > 2 5 10 $$$$