70442662 -OEChem-04262409443D 42 42 0 0 0 0 0 0 0999 V2000 -4.7885 -0.0261 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 0.5934 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 1.2762 -0.5473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -1.7714 0.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 1.4892 0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 -1.0286 1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 0.8906 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 0.7918 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 0.4119 1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 2.2797 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 0.9187 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 2.0890 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -0.1314 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 1.1589 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 2.2092 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -0.0114 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.3195 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 0.0765 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 -2.1041 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 0.3870 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5993 -3.4203 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -0.7705 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 -1.4739 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0534 -2.5149 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 1.2256 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -0.4065 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 0.0848 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 2.5905 -0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 3.0356 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 2.2822 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 2.9220 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -1.0458 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 3.1239 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 -0.8411 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -0.6437 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6909 -0.3508 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 -1.5990 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5097 -3.9960 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 -3.9545 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -1.1262 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 -3.0270 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3591 -2.8829 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 70442662 > 1 > 1 155 66 159 165 111 44 11 198 49 74 203 126 71 152 61 115 105 77 195 162 68 129 24 179 174 142 8 143 204 150 173 28 40 25 137 186 134 70 99 21 182 51 180 156 140 42 81 197 127 79 176 177 146 184 192 114 144 46 120 26 93 67 141 27 149 158 34 107 35 121 205 98 187 122 160 189 209 171 206 76 45 151 18 164 32 139 170 63 97 106 64 38 96 15 161 90 199 62 110 20 185 103 191 22 41 124 109 101 196 188 80 108 36 166 19 92 104 193 59 128 33 83 73 53 55 102 58 54 85 131 200 181 95 148 84 88 56 207 60 135 201 163 91 47 119 78 130 82 208 125 9 50 86 138 12 175 6 190 194 16 123 72 87 154 172 147 69 183 65 167 178 29 2 157 112 94 133 17 136 23 48 153 52 118 10 30 37 89 132 210 31 202 113 7 3 75 145 39 43 168 4 5 117 100 57 116 14 13 169 > 32 1 -0.43 11 0.09 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.71 18 0.34 19 -0.14 2 -0.57 20 0.51 21 -0.3 22 0.56 23 -0.14 24 -0.3 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 0.34 8 0.42 > 10 > 9 1 2 acceptor 1 21 hydrophobe 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 9 10 hydrophobe 6 11 12 13 14 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0432DEA600000001 > 75.0004 > 45.683 > 10 15 16702303472628676448 10319926 262 18131359570241043548 12422481 6 17775002350237232046 12596602 18 18273214209860535016 12895836 83 8646499505284697263 13073987 5 18271526489513885520 13533116 47 18265334095554572096 13782708 43 18040433321361892758 14211702 104 18336834185694994306 14251740 57 18408603695470955824 14251764 30 18413388718319223354 14420673 8 18340492153722258814 14528608 73 8790881883196993936 14556957 393 15140969404951536094 15183329 4 13984657040558826870 15188451 53 18342454880899204423 15348495 7 18273494576709530152 15537594 2 17603868849888852794 15880784 105 18412548716999593768 17627616 140 17749380408752692835 17780758 139 18273496749762515145 17844677 252 17894912910835707916 17857418 61 18186800309240916867 17913733 40 15841559560884609422 1813 80 17894634755768094260 18222031 100 16950280719998844788 18927931 339 18114468859561636565 19784866 240 18114464560810790423 20028762 73 18410292523683076546 20621476 66 9511192853927019599 21033648 29 15482406265567806401 21424621 283 10663824078657512294 21637258 2 17749099007127106360 21682296 61 18410860940796984750 23522609 53 17972351493363475796 23559900 14 18113052761969211924 25122255 55 18409174285902379382 270888 7 10087656883390645143 2748736 6 10663807573700041522 2767999 5 11887662954217478394 2838139 119 9295278431592145614 312425 54 18342458093603080312 392239 28 16200148837264720179 4409770 3 18043242441066107309 465052 167 18342741810964162934 474113 269 18200587125257265831 5104073 3 18202281407686273240 543368 44 10519982647644619099 559249 180 18334575733635590521 5718773 13 18265893734727031223 57724786 102 11311514479753101996 5924683 9 18411140260100643145 636775 72 9222931661754724582 636775 8 18340779127259877142 76465 3 18262519307549387133 7970288 3 18408884048913017798 > 458.69 17.5 2.9 1.24 21.39 1.66 -0.25 14.33 -3.6 -2.68 -0.04 -0.07 -0.13 -0.13 > 953.91 > 258.9 > 2 5 10 $$$$