40576885 -OEChem-04252408363D 45 47 0 0 0 0 0 0 0999 V2000 4.2626 -0.3288 -1.0676 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.9984 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0689 -0.3438 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 3.6304 1.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 0.2327 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.1413 1.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 1.9003 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 2.9191 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.5115 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.7048 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -1.4142 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 2.9192 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -2.9516 -1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 -2.4084 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 0.5203 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 1.8798 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 0.8293 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -3.9176 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -3.6517 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 1.1933 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -0.4428 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 -0.0604 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 0.9029 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -0.7333 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5687 -0.1818 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7055 -1.1568 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 1.9871 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4721 2.1598 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 3.9297 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5866 2.7500 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 -3.1661 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -2.2111 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 1.5710 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 2.8446 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -4.8893 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -4.4154 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 1.9546 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 -0.9803 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 1.4688 1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 -1.4847 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8012 -0.3956 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9311 0.8445 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5042 -0.9897 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3615 -2.1877 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 -1.0528 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 0 0 0 0 5 17 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 40576885 > 1 > 1 122 196 142 199 89 41 47 134 73 30 64 60 101 167 21 72 10 173 83 135 201 71 205 102 40 57 160 15 75 45 200 115 126 194 76 98 24 128 139 108 195 4 22 67 70 35 56 143 20 137 32 147 19 161 52 184 69 116 99 93 183 100 81 97 125 78 110 151 42 2 27 77 111 43 175 58 31 154 121 114 131 187 182 188 36 17 192 88 54 166 28 16 68 9 163 158 39 197 65 92 3 172 103 53 33 50 49 86 113 63 186 123 37 6 162 203 79 180 156 149 171 174 23 59 181 107 74 165 148 190 153 66 51 7 144 104 117 177 48 185 106 127 178 155 170 91 169 80 105 168 87 146 95 206 198 140 141 29 61 202 176 82 150 34 138 112 189 124 179 94 5 38 46 136 157 193 25 119 129 8 18 96 145 159 14 62 55 152 109 90 12 164 13 133 26 11 85 132 118 44 120 191 84 204 130 > 33 1 -0.08 10 0.04 11 0.23 12 0.66 13 -0.15 14 -0.15 15 0.09 16 0.34 17 0.42 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.28 3 -0.36 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.57 7 0.18 8 0.06 9 0.2 > 9 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 6 9 10 11 rings 6 10 11 13 14 18 19 rings 6 15 20 21 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 026B277500000001 > 56.7897 > 35.595 > 10316853 100 18113625624606815563 10669705 251 17461177701750707171 11014199 57 17761772858870816978 11421498 54 18130787850286735968 114674 6 18334011670943235674 12107183 9 17911807864610610881 12128747 34 18261389989202479301 12553582 1 18268696247846760574 12596602 18 17845939632010122531 12778500 126 16415484831047930282 13150687 139 17824005483828761596 13533116 47 18411985780258082633 13583140 156 18339063939657613517 1361 2 18410574011201291315 13617811 41 15430034375485857567 13785724 45 17984715410942682511 14863182 85 18409442601531707900 15003188 105 17968374525076488210 15110567 62 18408040719172769766 15392192 104 17752222827642364809 15475509 35 18260559935253797835 16067690 210 16128665158406216787 17818456 19 17773318924583754105 20775530 9 18125146148607834006 21197605 99 18118970432207686299 21304303 94 18265071265959412836 21344244 181 18271821125077259902 21421861 104 18342173362677512644 21623969 137 18186519934055279193 23559900 14 17202776903348612909 2818148 4 17766009303026207734 3117164 225 18125727786222683145 3178227 256 18335135428004061648 345986 75 18059288743235005161 3737641 26 18268710511538625870 394071 54 18343585135892381191 404807 78 17024331771114501570 437795 51 18263659488037716934 460360 51 18265892467368723141 5104073 3 18270700697000878849 70251023 43 18198071270458290526 7097593 13 18271516516256731636 86090 222 17749401368625022811 > 510.46 14.21 4.24 1.48 30.54 1.19 -0.07 3.53 4.13 -7.36 0.96 0.47 0.48 0.62 > 1077.451 > 287.8 > 2 5 10 $$$$