18513297 -OEChem-04252409123D 44 47 0 0 0 0 0 0 0999 V2000 -1.0858 -0.7700 1.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -1.2383 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -0.5935 -0.3651 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7489 -0.1740 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -0.7584 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 0.9787 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 0.6124 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 -1.7045 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -0.2946 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 2.2866 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 -2.5870 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 0.1778 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 -3.0116 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -3.4779 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3801 -1.3051 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 3.0456 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 2.7982 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -0.1632 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -1.6993 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 4.3159 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 4.0685 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 4.8274 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -0.8683 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -2.4446 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -2.0208 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 1.2739 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3328 -2.8832 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 0.0731 -1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.2333 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -3.7761 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -4.5380 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -0.6118 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -0.8082 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 -2.1638 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 2.6624 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 2.2281 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 0.7382 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -1.9798 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 4.9065 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 4.4675 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 5.8166 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8994 -0.5281 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3339 -3.3422 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -2.5890 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 18 2 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 26 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M CHG 1 3 1 M END > 18513297 > 0.8 > 1 23 13 19 7 21 25 17 16 18 15 24 14 8 22 20 2 10 11 9 12 3 4 5 6 > 39 1 -0.57 10 0.05 11 -0.18 12 0.55 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 -0.15 18 0.21 19 0.21 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 3 -0.21 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.2 6 -0.05 7 -0.15 8 -0.09 9 0.59 > 4 > 6 1 1 acceptor 1 2 cation 5 2 4 5 6 7 rings 6 10 16 17 20 21 22 rings 6 2 5 8 11 13 14 rings 6 3 18 19 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 011A7D9100000001 > 73.5184 > 30.549 > 10050765 1 17978229358367022942 10165383 225 16892900746840097009 11045515 52 18336265656615452573 11578080 2 17700952389368841432 11582403 64 15620587668113731816 12107183 9 18270974458047267393 12553582 1 18339632374099784615 12788726 201 18119243965467587218 13004483 165 18266734680147590915 13009979 54 17988658401574105809 13533116 47 18196090178502373303 13540713 5 17754464456963579866 13590594 115 18409737244530216033 13690498 29 17909007417269528302 13692114 37 17546706176537632737 138480 1 18410572933058796837 13899415 180 18337374002853812974 13911987 19 18044118940958575084 13955234 65 18123752225751444291 14251757 5 18049151173313113997 14866123 147 17474104302774212171 16087824 20 18122347874921434833 16988056 13 18263627606817979685 17868525 174 18411697699790878377 19319366 153 17407666776712375687 21049683 271 18188502391948148300 21478907 32 18265615377173091913 21641784 216 18115890524418530372 22033318 11 17911278016592197817 2255824 54 18194117649549986589 23558518 356 17900548869931772298 23559900 14 18267013041916733027 23566358 27 18194404626739032391 238 59 17975699699115378257 24771293 8 18200023088407521224 249057 3 18412825790283704535 283562 15 18336267839102274482 4409770 3 17905040357598601565 46194498 28 17895749737794054959 463206 1 18337393837023997982 474 4 17831855017060415245 6287921 2 17901664096850029471 6442390 28 17184760632512892449 6443956 14 18410011069626574013 70251023 43 18340213990429317882 7097593 13 18342174505571284703 7164475 11 18192155897868843486 7471813 234 18272089435082402329 81228 2 18116719508725182144 84936 182 17838621415675514865 9981440 41 17258768747256897841 > 498.66 8.65 6.01 1.09 5.88 7.8 -0.02 -11.4 1.32 -1.62 0.43 0.4 0.45 -0.86 > 1106.694 > 266 > 2 5 10 $$$$