59088075 -OEChem-04242415333D 46 47 0 0 0 0 0 0 0999 V2000 -1.5846 3.9203 -0.4665 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -1.4585 -2.1330 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 0.2433 2.2403 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 1.6775 -0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 1.4347 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6653 -1.3775 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -0.3919 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7289 -0.8257 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -2.7411 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 -1.6369 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 0.1729 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -0.0650 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 1.3917 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 1.0647 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6909 0.8267 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 2.3447 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.0017 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 2.2759 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -0.5927 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 -1.3007 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -0.4344 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 -1.8502 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 -0.9842 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 -1.6920 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 -0.7155 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0876 0.1585 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 -1.4940 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -3.1480 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -2.6706 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -3.4738 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8003 -0.7184 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -2.0740 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 -2.3440 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -0.0469 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 -0.4909 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 1.4958 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 1.0738 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 3.0726 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 2.9184 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 0.6750 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -0.2130 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -0.4458 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 1.8799 -0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 -2.4013 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5128 -0.8610 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3281 -2.1200 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 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 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 59088075 > 0.8 > 1 166 128 8 152 73 13 44 117 32 167 122 52 105 116 22 127 170 30 64 134 58 79 139 163 80 124 41 21 103 42 34 86 23 137 112 138 38 151 143 161 169 66 48 90 126 10 106 147 63 65 162 101 72 74 109 81 40 148 172 97 18 75 12 98 6 7 71 37 20 25 130 160 140 4 108 168 50 141 92 107 31 104 136 45 11 173 55 171 16 118 47 35 131 36 123 57 100 88 82 54 3 142 120 5 61 2 155 15 156 53 165 129 158 145 89 85 28 154 157 99 135 17 76 60 164 49 43 144 51 56 159 70 29 111 133 153 113 132 121 14 78 110 69 68 96 27 91 174 93 115 83 84 19 46 150 26 39 119 114 94 33 95 146 77 125 67 9 149 102 62 87 24 59 > 30 1 -0.38 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.44 17 0.44 18 0.5 19 -0.14 2 -0.19 20 0.19 21 0.19 22 -0.15 23 -0.15 24 -0.15 3 -0.19 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 40 0.37 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.73 6 0.14 7 -0.14 > 7 > 6 1 1 acceptor 1 4 donor 1 5 donor 4 6 8 9 10 hydrophobe 6 19 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859CCB00000001 > 61.2263 > 30.486 > 10 15 14549017693400637498 10319926 262 16343439344422563361 10622 236 17823966837043183602 10928967 22 18411694396217346302 11211813 128 18412259516400363538 11796584 16 18052536565905351812 11809386 21 18114737119108645736 11991303 11 17752477669248175605 12107183 9 18200326433352863929 12166972 35 17603871130136782895 12422481 6 17632301155072704183 12592606 108 18409167749563483003 12596602 18 17275103925396964162 12633257 1 17131832096656024284 12760667 363 18334859420167180217 13103583 49 17560807610520943616 14216079 64 18410854365539554095 14251751 18 18272368650964168712 14251764 30 18260552268357268787 14257110 125 9511463329133587597 14347332 77 18334857182288927844 14565420 104 17414703574121690976 14950920 106 17060613417041761177 15183329 4 18187088360356312218 15188451 53 17561359617393306759 15519825 34 15625641926051452247 17780758 139 17704353260448291681 17857418 61 18413388739250688662 1813 80 18339369672857700253 193927 3 18187085061341120888 20028762 73 18343865528469326886 21401589 2 10952048983242773085 22061861 79 17530962518562793039 229767 44 17846776342826044335 23522609 53 18052292636795355848 23622692 118 18334575729024833404 270888 7 9583516516809162010 2748736 6 9367339315269443854 2838139 119 11530485536608579398 3004659 81 17748823037934569768 3014063 24 18272364308857968087 312425 54 17775286070822702035 3472631 163 9295283950208298864 34797466 226 15792299327147038205 351380 3 18409449202020592483 44062 13 18261950735183569589 445580 182 17275107202261526545 445580 204 11386361543554582214 46194498 28 16371292245907206558 463206 1 18337109072096862595 465052 167 18338525238862308223 484985 159 18410851024324075517 5104073 3 18131067113234047656 513202 73 18335143068708780397 559249 180 18342176661971693817 56633871 153 18272650190555676519 59682541 52 14418123003320205400 6431902 208 18333730191555435114 7808743 9 9583511019187921308 7970288 3 18336545009942044843 > 473.25 18.48 3.23 1.49 2.49 2.63 0.02 -17.07 1.31 -0.77 -0.56 -0.57 -0.47 -0.79 > 980.516 > 275.2 > 2 5 10 $$$$