51269375 -OEChem-04252416403D 48 51 0 1 0 0 0 0 0999 V2000 1.8115 0.1245 2.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 1.2342 -2.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 -0.1572 -0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 -2.1253 -1.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -2.2949 0.6027 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -0.2211 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -0.1937 -0.7895 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2963 -1.5448 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 0.9576 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 1.0576 1.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 1.9221 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 -3.3217 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 0.5635 -1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -1.5881 -2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6949 -3.4042 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 2.1222 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 0.5200 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 2.9868 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 3.0869 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 0.3677 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -0.2981 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 1.2060 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 1.1248 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9692 0.2654 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -1.0500 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 0.3054 3.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3233 -0.4935 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 -1.1519 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -0.0809 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 -0.6501 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 1.8606 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -3.9888 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 -2.2730 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -0.6215 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 -1.4881 -3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5851 -4.2056 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 2.2657 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 3.7379 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 3.9164 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 1.7935 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 1.6554 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7495 0.7769 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 -1.5753 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 0.2460 3.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 1.2261 3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -0.5264 3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3639 -0.5702 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 -1.7462 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 16 2 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 51269375 > 0.8 > 1 195 97 61 125 156 145 200 52 179 183 182 109 205 172 85 190 75 55 178 202 185 151 29 104 72 196 57 171 217 132 46 119 92 203 149 204 214 211 84 133 218 165 67 155 167 213 197 10 96 159 14 83 187 93 70 140 51 150 127 69 210 168 31 94 148 12 90 152 107 142 141 164 64 110 166 37 216 138 45 146 154 114 184 206 19 173 219 41 198 13 128 91 22 215 130 120 80 9 50 129 134 175 189 163 180 123 137 27 118 135 102 21 220 143 62 174 39 23 74 115 18 78 76 99 101 53 38 5 32 170 112 24 87 100 177 192 86 131 4 28 147 181 160 15 139 201 81 7 49 124 161 111 95 43 176 42 77 108 186 16 33 17 56 63 153 208 8 207 89 162 194 59 191 82 48 30 68 20 98 106 144 88 117 103 158 36 116 122 209 2 113 136 193 66 169 54 212 121 65 199 79 25 157 188 44 3 40 60 11 26 73 6 126 105 35 47 34 58 71 > 40 1 -0.36 10 0.08 11 -0.15 12 -0.3 13 0.54 14 0.26 15 0.08 16 -0.15 17 0.4 18 -0.15 19 -0.15 2 -0.57 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 3 -0.73 30 0.37 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.57 6 -0.62 7 0.62 8 0.01 9 -0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 6 acceptor 3 4 5 8 cation 5 4 5 8 12 15 rings 6 20 21 24 25 27 28 rings 6 6 17 20 21 22 23 rings 6 9 10 11 16 18 19 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030E4EFF00000001 > 77.0558 > 45.703 > 10165383 225 18267596878100975092 10369192 42 18191586565457539628 11070050 100 18199746015234050088 11135609 201 17769926106282795873 11443803 9 16808725319773493812 11475781 23 17241863477476725127 11578080 2 18127145270878794643 12035758 1 18337372912992254538 12342043 65 18188785933353195895 12616971 3 17131829838178219725 12778500 126 18058185959163889785 13150687 139 14274325578769703886 13533116 47 18412550894911918259 13761468 95 14605844109246930081 13955234 65 18413106173705478978 14950920 106 18130518453047776419 15001296 14 15410611549540667753 15131766 46 17702369840705262593 15142526 21 17628345288224461456 15238133 3 16056609711798772467 15664445 248 16950576501037014644 17349148 13 14273445986050973897 17909252 39 18261405394595678254 17913733 40 18270391814909346328 1813 80 17488467356575450838 1979834 28 18188494686993363125 21033648 29 18411411800818381437 21065201 7 17458624463445058893 21927370 108 17843131290878040742 22182313 1 17967523567637651439 23559900 14 17968097469747056541 239999 70 17676211298678898964 25222932 49 16517094132233697859 3178227 256 18411136953223816616 376196 1 14976266076499116128 437795 51 18341908411072687686 469060 322 17975961374688792471 5104073 3 18260831458738523209 513532 50 17749112209645714802 5252454 2 17987510579800931469 58260988 587 18338529645978931524 6371380 46 17683230375290644661 6442390 28 18123190375188279142 6823239 73 17968097490731346916 7495541 125 18262523593689735806 9841814 1 18199744761357112126 > 544.56 12.31 3.29 2.5 19.63 1.31 1.07 0.42 2.13 -7.06 0.17 -0.64 -0.51 2.88 > 1201.343 > 290.4 > 2 5 10 $$$$