11268803 -OEChem-04252407273D 49 51 0 0 0 0 0 0 0999 V2000 4.2513 -1.6449 0.2255 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 1.4812 1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 -2.1811 -1.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -2.5268 1.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -0.6911 0.8832 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 -0.1165 -0.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6839 0.4651 0.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9011 0.5391 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 0.5262 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.7732 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 1.6754 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -0.6116 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 1.8366 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 0.3648 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 0.6997 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4749 -0.4090 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6616 -0.2281 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 -0.0985 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4913 0.2261 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3577 -1.0940 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3428 0.5244 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 0.8779 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.2023 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 1.5282 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7388 -1.1828 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3486 -0.3893 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 0.8040 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.2722 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -1.5651 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -1.1159 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 2.6187 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 1.4787 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -1.5550 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 -0.4246 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 2.6206 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 2.1902 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 0.1626 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 1.2979 0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 -0.6083 1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8368 -0.7162 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 -0.5873 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -0.0101 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -1.7037 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 1.2282 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 1.1332 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 1.7096 -2.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1396 2.2889 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3194 -1.8522 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4233 -0.4216 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 21 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 11268803 > 1 > 1 108 152 168 177 69 153 178 176 110 23 83 6 105 180 71 20 4 208 182 91 122 131 195 104 200 87 52 76 7 25 135 119 136 163 112 179 187 111 39 196 46 174 120 84 198 40 3 106 27 203 184 14 169 103 146 80 53 123 74 181 100 26 185 148 10 128 107 63 126 113 114 43 61 162 191 154 199 50 197 66 47 157 124 115 147 56 37 158 28 132 137 60 109 202 205 38 85 209 97 194 149 173 17 44 67 41 164 78 121 172 9 31 140 86 201 24 170 68 15 54 81 167 94 49 48 189 62 188 82 55 65 151 139 130 90 45 116 204 155 5 59 150 72 145 88 118 51 186 166 171 190 33 16 138 142 32 92 11 22 101 159 129 18 117 64 175 192 160 193 73 79 70 207 19 93 125 30 133 165 8 96 77 156 13 95 127 75 141 99 102 98 144 2 35 89 29 21 12 206 183 143 36 58 34 134 57 42 161 > 32 1 1.45 14 0.36 15 0.57 16 -0.01 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 3 -0.65 39 0.42 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.91 6 -0.55 7 -0.62 9 0.06 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 16 18 19 22 23 24 rings 6 7 17 20 21 25 26 rings 6 8 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00ABF2C300000001 > 50.9944 > 45.691 > 10299344 5 18343864415982366015 10595046 47 18338517443776357648 11315181 36 17988925575090448849 11524674 6 14979952589026904549 11719270 70 13190337959396504808 11724838 91 18407758128274474602 11828532 37 14129356116427494293 12516196 113 18411980247638871120 12522641 24 17917425492665677744 12592606 108 9943803387297490717 13533116 47 18335416834050376938 13617811 41 18186798102087247404 13835254 42 18263643970743811788 13914758 101 11530476722845162381 14123256 10 18410573993746673492 14251764 18 18343301474692608881 14347424 109 8358252632306397022 14429380 56 17822288028774077684 1454969 45 18413390938268552742 15131766 46 15142958589564692982 15183329 4 18342178873421051863 15301273 46 15626227909571602593 15461852 350 15841541974096104205 1577012 14 18343024350697383833 15849732 13 17203891881254068829 15979999 66 18187640345411649973 15980000 95 18412266147139778705 20105231 36 16128380393156950847 20157964 124 17749108885963395810 20554085 129 14562805590609371696 21049683 271 18341049709123657072 21150785 3 18411419526810048837 21267235 1 18271807960980982153 21591340 7 8790884069630642841 21774942 28 13623797294400911231 22149856 69 17988084383263297794 23081809 10 18338518542929146649 23522609 53 18196960823216467089 23559900 14 18189053251706145001 24771750 20 17534926365366145532 24893992 56 10665233649208181959 2838139 119 11530483341970273735 3009799 131 16660082208958195533 335352 9 18342734136105472727 397830 11 14979091718308656391 4325135 7 18333450946098949492 445580 167 18408602578262546445 5219985 9 18412823595044291433 6081469 158 16515400751910897518 9831232 110 17700422386257695462 > 506.37 26.71 1.79 1.16 18.13 0.48 -0.2 0.97 -3.91 -2.01 0.02 -0.7 0.08 -2.01 > 1057.446 > 285.7 > 2 5 10 $$$$