156960865 -OEChem-12282204003D 49 50 0 1 0 0 0 0 0999 V2000 2.1417 0.1278 -0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -1.7437 0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 1.5302 1.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -0.4548 2.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 3.3276 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 3.1254 -2.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 0.9491 -2.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -3.5058 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0039 3.0628 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.3978 1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 1.3836 1.4508 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4142 -0.0876 1.5407 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7112 1.9058 0.0181 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0829 -0.3384 0.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3663 1.5308 -0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3517 1.8003 -2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -2.1671 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 -1.6407 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 -2.1311 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 -1.7074 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5007 -0.3487 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 -3.0508 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 0.1665 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -3.0147 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -3.4746 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2863 1.4296 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6131 1.9281 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 1.9984 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -0.7298 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 1.5120 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 0.1795 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 2.0680 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7342 0.9780 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 0.1040 3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 3.6288 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -1.4736 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -2.4184 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -1.0327 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6082 -0.5297 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 0.4249 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 0.3738 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 -0.6129 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -3.3509 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -4.1622 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 3.3231 -3.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 1.2239 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 2.2254 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -4.1061 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8648 3.3923 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 33 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 16 1 0 0 0 0 6 45 1 0 0 0 0 7 16 2 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 27 1 0 0 0 0 9 49 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 156960865 > 1 > 1 117 198 142 76 123 134 12 92 86 9 30 71 73 82 77 116 130 109 111 172 208 175 144 93 183 203 59 204 62 95 118 149 182 177 205 120 199 78 104 129 209 180 137 64 132 52 14 45 194 146 181 176 122 193 131 185 189 212 80 115 167 187 85 44 20 7 179 57 200 173 72 68 151 23 101 156 127 58 125 206 196 148 81 190 150 162 174 160 18 171 46 106 135 79 51 161 21 214 65 211 25 91 34 147 69 112 201 166 139 141 6 94 133 168 121 102 87 103 49 96 207 19 100 143 114 110 97 53 178 89 170 159 11 5 138 165 210 164 41 2 119 195 169 67 197 4 17 61 84 158 192 213 50 184 63 66 188 8 105 126 74 60 191 83 24 22 202 15 152 153 215 145 43 40 128 108 140 113 124 27 136 90 163 88 31 56 154 10 157 37 33 99 48 186 55 28 36 70 38 98 29 107 3 39 155 54 75 35 42 13 32 26 47 16 > 34 1 -0.56 10 -0.57 11 0.28 12 0.28 13 0.28 14 0.56 15 0.34 16 0.66 17 0.08 18 0.14 19 -0.14 2 -0.36 20 -0.15 22 0.08 24 -0.15 25 -0.15 26 0.06 27 0.66 3 -0.68 33 0.4 34 0.4 35 0.4 38 0.15 4 -0.68 43 0.15 44 0.15 45 0.5 48 0.45 49 0.5 5 -0.68 6 -0.65 7 -0.57 8 -0.53 9 -0.65 > 9.2 > 18 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 3 6 7 16 anion 3 9 10 27 anion 4 18 21 23 26 hydrophobe 6 1 11 12 13 14 15 rings 6 17 19 20 22 24 25 rings > 27 > 3 > 2 > 0 > 0 > 0 > 1 > -1 > 095B086100000001 > 64.6869 > 91.544 > 10190108 129 17313657154242935360 10483366 6 18120402902985544830 10673678 19 18271808978687907931 10674148 151 17896336860567606836 10763959 59 18336553711614137435 10928967 22 9799689290776714205 11640471 11 17756140447258859582 12403259 118 18260828258687194395 12422481 6 17895183394764014125 12633257 1 16588297349548905667 12788726 201 17835524100025913447 13965767 371 18261102006695596460 14294032 229 18129382777716746539 14950920 106 16733263564394271081 15183329 4 9943809976932214627 15475509 8 18114467855668144748 16988056 13 18052545365665847687 17134984 74 12535331408025086477 17810953 82 18409449155140137553 1979834 28 18336831892704444525 20567600 9 18199203810220613781 20715895 44 18412258403027641169 21033648 29 18200577203354511898 21033650 10 17906752636694940510 21304303 282 17487313066481568950 21796203 349 16516509145299796948 21864079 5 17899705844712534006 23559900 14 18268719307801219575 238 59 14835298713009496670 241686 156 17262172324530983097 245318 6 18261405459495292405 38570 142 16953677257593814932 44317340 157 18130231437863959807 474 4 16739151591174604002 513532 50 17846221016396699519 5895379 119 17978797036498682220 5951187 136 17704071815194091089 6201320 77 15721613743321704418 6609424 69 17971751069492726101 7064713 232 18337381759548964261 86090 222 16527198253172665685 960060 61 13110962016206309081 9849439 229 18341894125853334899 > 496.95 13.23 4.67 2.09 27.26 1.53 -0.47 -17.32 4.74 0.56 -2.24 -3.2 -0.67 -0.82 > 1036.076 > 278.3 > 2 5 10 $$$$