53383146 -OEChem-04262401073D 55 59 0 1 0 0 0 0 0999 V2000 -1.5739 0.7215 -2.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -0.7256 -1.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5183 -1.5264 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 1.1701 -0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 1.0029 -0.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -0.2175 1.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 2.0112 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 3.3261 -3.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 2.8352 -2.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1863 1.8897 -1.3275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1275 1.1200 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 1.8119 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 -0.1233 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 1.1022 1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -0.8202 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 3.1272 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9413 0.3592 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 1.7132 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -2.2325 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 3.7253 2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 3.0190 3.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 0.3447 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 -0.2604 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 -3.2202 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 -2.5745 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 -0.2893 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -0.8943 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3451 -0.9088 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1074 -4.5501 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -3.9041 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -4.8920 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2300 -2.1401 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 1.1203 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 4.1734 -2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 3.3052 -4.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 2.4841 -3.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 3.3571 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 2.8848 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 1.4221 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 3.7539 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 1.1673 3.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 4.7438 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 3.4816 4.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 0.8237 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3961 -0.2957 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -2.9685 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -1.8141 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 -0.2972 2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 -1.3569 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 -5.3194 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 -4.1705 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -5.9273 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5517 -1.4024 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6554 -2.9576 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1372 -2.5824 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 30 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 53383146 > 1 > 1 15 13 5 12 8 6 2 11 10 4 14 3 16 9 7 > 51 1 -0.57 10 0.46 11 0.57 12 0.12 13 0.63 14 0.18 15 0.36 16 -0.15 17 0.12 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.1 34 0.1 35 0.1 36 0.1 37 0.1 39 0.37 4 -0.48 40 0.15 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 -0.55 50 0.15 51 0.15 52 0.15 6 -0.63 7 -0.19 8 -0.2 9 -0.2 > 7.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 12 14 16 18 20 21 rings 6 17 22 23 26 27 28 rings 6 19 24 25 29 30 31 rings 6 4 6 12 13 14 15 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032E8FEA00000001 > 122.8576 > 45.702 > 10794284 68 17344932728098394400 11093857 51 18117292547272114238 11421498 54 18196117562243460556 11488393 25 17605299400358036204 12107183 9 17915755167599839137 13103583 49 17701828669881574747 13135754 10 17123968136428853030 13533116 47 18341897424631097507 13583140 156 18130774664779295369 14863182 85 18265330792672045152 15324884 4 18044906065944384932 15878777 1 11146320112264857308 19315092 285 17989488541728302763 1979834 28 18263356057467796443 20771845 140 18117564148213943572 20775530 9 18044947774662284243 22440779 20 18120933902192168468 23559900 14 18259987072404808189 244849 19 18193811822483754605 25222932 49 17343214427584318095 3552219 110 18124898780493831198 3737641 26 18270400465184756074 484985 159 17186724914072984090 5080951 261 16963802226245696058 563151 74 17843649297560408185 57527585 103 17546982158535755736 57816373 69 18059576841785165439 58260988 521 18336529591736868538 621550 5 18265330595509523732 86090 222 18187085053173829971 > 625.99 10.61 5.91 3.06 24.97 4.41 -0.85 12.44 4.11 -9.38 -0.09 -1.72 -4.92 1.71 > 1377.468 > 334.6 > 2 5 10 $$$$