49830234 -OEChem-04252406283D 52 55 0 1 0 0 0 0 0999 V2000 -1.5784 -1.4283 1.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -0.6014 1.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 -2.7792 1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 0.3709 -1.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -1.4531 -0.4708 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6350 -0.6839 -0.1822 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 1.4646 0.3557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -1.8599 -0.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7101 -2.7823 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 -2.1197 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4822 -2.4020 -2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 -0.5881 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 -0.5491 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 0.8080 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 -1.2613 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 0.3126 -0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2392 1.4566 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -0.6162 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 0.0653 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 0.7404 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 1.5553 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 2.8227 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 -1.2564 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 1.0605 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8524 2.7825 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 3.5018 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 2.5508 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5937 2.3034 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 -1.4145 2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -2.3828 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -2.6864 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -3.8260 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -1.4667 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -3.0577 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -1.4972 -3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -3.1927 -3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -1.5746 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 -2.3204 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3946 -1.1661 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3887 1.2357 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 1.8276 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1121 3.3652 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -2.0781 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.3694 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8307 0.8855 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 3.2595 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 4.5579 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 3.5192 -1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 3.0788 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 -0.6335 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -2.3840 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -1.3603 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 40 1 0 0 0 0 21 27 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 29 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 49830234 > 0.8 > 1 148 104 51 155 139 207 16 61 199 9 135 194 83 190 213 122 98 12 120 124 183 96 53 181 202 196 77 137 167 84 113 173 160 29 94 37 195 70 168 164 62 24 76 118 133 136 203 187 131 42 48 89 154 82 165 193 186 142 67 114 140 108 23 185 41 209 56 26 200 39 25 163 10 64 57 206 175 123 152 153 157 174 182 34 66 21 90 218 36 20 99 191 109 101 55 204 72 50 210 105 91 166 97 214 205 35 2 215 4 3 75 27 33 170 54 60 71 127 146 14 79 47 138 216 22 172 43 73 161 44 116 177 85 6 68 128 95 45 65 180 169 171 130 217 117 52 201 134 126 212 93 141 110 129 87 184 30 58 40 86 103 81 18 111 17 31 159 189 102 179 63 107 32 151 13 49 178 143 150 208 162 112 158 106 192 78 132 88 19 211 28 59 125 176 121 156 145 197 92 15 5 74 80 147 8 11 46 69 119 188 198 7 38 100 149 144 115 > 36 1 1.45 10 0.36 12 0.57 13 -0.01 14 0.31 15 -0.15 16 0.12 18 -0.15 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.42 > 7 > 10 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 13 14 15 17 18 20 rings 6 16 19 21 24 27 28 rings 6 7 14 17 22 25 26 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8595A00000001 > 75.2016 > 50.8 > 10675989 125 17109023527493754013 10764073 3 17681544845192096118 10906281 52 18266484103719612425 11370993 144 17749105604302569714 11552529 35 17752486727133579978 12107183 9 17899125028111717888 12128747 34 17822572703379974354 12403259 118 18338508651777680272 12422481 6 18336260124829249500 12467345 10 18040713658441308872 12596602 18 17749105616696627560 12633257 1 18042686100781770288 12892183 10 18041005080609924898 12969540 114 16845566509001880927 12978246 48 18342176661260154400 13402501 40 18342461464757404921 13533116 47 17822008696927960434 13583140 156 18265904746774583258 13911987 19 17560808757255923985 14251764 38 18267308633680779808 14739800 52 18335131047000555840 14950920 106 17967523584707055978 15403338 16 17894620431608894154 15575132 122 18412831316978407837 17492 54 18201140132170674287 17980427 23 18261399957483762229 1813 80 14273738447585877638 20511986 3 18337379544000181904 20715895 44 18049157766030488345 21033648 29 17917419909402696024 21315764 268 18334290968192393476 21857420 4 13091078211326716552 23175994 123 12685101375675353791 23559900 14 18053952740248973655 2838139 119 18410851023564316253 3117164 225 18189047608509326306 3298306 158 18201434736013114512 3493558 16 18123754158070216864 3633792 109 17313365852149396707 392239 28 18187942694002245595 44249763 50 17701812418432435384 474144 1 17606423169576739004 513202 73 15865185764005461158 57527585 21 18057588894628751405 6086070 43 16128651994943064918 77296 10 17894912893249111131 9862522 239 18343295959727871374 9981440 41 18260275127092328643 > 568.1 13.11 3.73 1.69 8.78 1.4 -0.07 6.83 3.8 -1.4 -1.15 0.82 -1.64 -0.7 > 1224.559 > 313 > 2 5 10 $$$$