60156651 -OEChem-05052419303D 54 57 0 1 0 0 0 0 0999 V2000 3.9348 -2.0203 -0.3682 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -1.2101 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 2.4276 1.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -2.4880 -1.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -2.7472 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 0.1934 1.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.2747 -2.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 -1.7766 0.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -0.4184 0.7489 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2767 0.4924 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -1.2011 1.3757 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5487 -0.2590 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -1.8517 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 -2.1907 1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8755 0.2185 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -0.5540 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -1.3846 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5016 0.1988 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 1.2442 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6062 0.6671 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8272 0.6067 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 0.8742 2.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9329 1.0783 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5321 1.0478 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5176 -0.3631 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 0.1506 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0271 0.4319 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 2.2543 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 1.4593 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 1.7407 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 3.6537 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -0.1054 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 0.3837 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 1.5408 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -1.4084 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -2.6332 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 -3.2430 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -0.9379 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 -0.3980 -3.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 0.6987 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 -1.9490 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2945 0.5833 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 0.4163 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 0.2054 3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 1.7810 3.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5014 1.4253 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5638 1.3717 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 -0.4477 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 0.0532 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6629 1.8484 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 2.3501 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8009 3.6712 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 4.2956 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 4.0909 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 17 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 16 38 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 60156651 > 1 > 1 61 141 17 143 139 56 129 70 167 204 138 202 185 179 137 112 21 159 187 146 31 191 13 57 62 106 205 80 88 23 200 140 82 19 118 198 105 127 117 168 166 68 163 50 152 73 144 157 173 192 96 142 83 125 34 121 193 65 131 170 42 153 128 16 93 209 151 145 181 46 107 186 199 203 41 64 110 28 39 47 207 52 113 194 136 148 183 11 63 126 161 55 78 25 60 206 14 164 35 135 162 102 134 130 182 30 69 195 122 10 27 97 174 172 32 95 184 154 149 84 201 74 6 177 18 26 79 91 54 176 89 116 188 123 133 158 67 180 76 87 178 150 72 77 101 85 147 171 155 175 75 196 197 71 43 33 108 104 115 160 119 81 165 58 156 36 38 208 51 111 169 86 190 48 24 2 44 132 94 12 109 189 29 5 9 103 100 90 4 15 120 49 124 98 40 59 8 92 3 66 99 53 7 114 22 45 20 37 > 43 1 1.45 10 0.3 11 0.5 12 -0.18 13 -0.29 14 -0.29 16 -0.3 17 0.75 18 -0.15 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.06 23 -0.15 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.14 36 0.15 37 0.15 38 0.15 39 0.27 4 -0.65 40 0.15 41 0.42 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.66 7 0.03 8 -0.79 9 0.32 > 6.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 12 15 16 18 rings 6 15 18 20 21 23 24 rings 6 25 26 27 28 29 30 rings 6 6 9 10 11 13 14 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0395EAEB00000001 > 49.2741 > 55.934 > 10 15 16081094791887545167 10673678 19 18335425659839008695 10675989 125 18335704906086363242 10692045 39 15357964660644123416 10906281 52 17988940946077099475 11578080 2 18114748243153193506 11621639 179 17916863505481308377 11719270 70 12612752411150952665 11796584 16 15410601593516766375 12166972 35 18267300942254189362 12422481 6 11169902901080653529 12633257 1 11458423553019019250 12788726 201 17631464387990035840 131258 43 12679192673607903072 13692114 37 14273748377618760937 13782708 43 14117218599975364405 14068700 675 17843687647967076142 14117953 113 18410016546770322764 14251757 52 17894907391934496933 14739800 52 16370988694767386773 14904525 67 18041834005526131045 14931854 50 17916041203916940652 15183329 4 17346880044489615057 15276724 80 18339928108684585173 15775530 1 17982439696814884219 17492 54 17775291603193980222 1813 80 15985384477943096114 18222031 100 15913330186714010530 19319366 153 18340478976547064151 20157964 124 18334859407424813686 20715895 44 18186802500238538808 21033648 29 17095531737982880518 21304304 249 9943806694749642305 2132832 1 18196370326191492170 21521721 280 18334864900719582099 21814621 53 17240772765213448178 21987483 16 7997096039203813957 23522609 53 17845111613918690137 23559900 14 15410887479677688083 23569914 2 16229096749526064525 24771750 20 17977955909761061517 249057 3 18187366489785861098 2838139 119 17895184519686373012 3004659 81 18130508522730395262 3534868 343 17916032252782725806 397830 11 17749966551919083635 4093350 32 18341054029649033182 4112364 45 17531231908002868528 44317340 157 18333454231068994495 465052 167 9583522018751887224 513532 50 16486680468262573024 552612 73 18189909797503127907 6328613 192 18342741776483650777 > 603.39 18.71 2.79 2.16 14.68 0.35 -0.62 11.36 7.08 -5.87 0.22 0.41 0.45 -0.12 > 1296.724 > 334.1 > 2 5 10 $$$$