3677189 -OEChem-04252412313D 55 59 0 0 0 0 0 0 0999 V2000 -2.9487 -4.8888 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 -0.4647 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -2.0855 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 0.0079 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 -0.1363 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 2.1128 -0.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 2.0033 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 1.8308 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 1.4504 0.5286 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -2.7371 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -2.8960 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 -4.1281 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -4.2775 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -0.6941 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 1.3370 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 1.2021 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 1.7747 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 1.1029 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 0.7560 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.6666 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 0.5458 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 2.3311 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 0.2104 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -0.5483 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5110 0.6251 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9573 1.1053 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 -1.6013 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8751 0.7866 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2763 -1.4244 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7474 -0.2554 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0916 2.0737 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0401 2.2147 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -2.1670 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -2.8107 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0181 -2.9870 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2028 -2.4451 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -4.6611 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -4.0748 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -4.2241 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -4.9219 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.1093 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 3.6265 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -0.1600 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 3.0426 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -0.7518 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 2.8418 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0177 0.4085 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0288 0.5187 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 -2.5012 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2511 1.6880 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9809 -2.2123 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8094 -0.1526 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1532 2.6842 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0334 1.6259 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8436 2.9300 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 4 15 2 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 8 46 1 0 0 0 0 9 19 2 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 28 2 0 0 0 0 26 31 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 3677189 > 1 > 1 15 8 12 23 25 9 17 14 19 10 7 18 20 26 21 16 13 2 22 11 6 24 5 4 3 > 45 1 -0.56 10 0.37 11 0.37 12 0.28 13 0.28 14 0.72 15 0.72 16 0.72 17 0.1 18 0.05 19 0.43 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.23 26 0.51 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 -0.29 32 -0.3 4 -0.62 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.6 7 -0.62 8 -0.87 9 -0.57 > 8.2 > 12 1 1 acceptor 1 32 hydrophobe 1 6 donor 1 8 donor 4 3 4 5 14 cation 4 4 6 7 15 cation 4 5 7 8 16 cation 5 2 9 19 24 25 rings 6 1 3 10 11 12 13 rings 6 17 18 20 21 22 23 rings 6 24 25 27 28 29 30 rings 6 4 5 7 14 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 17 > 00381C0500000001 > 96.2328 > 61.142 > 10050765 1 18193839464339688596 10369192 42 13767924607258672401 10391435 84 18341041996015715832 10674148 151 18113336401430079168 10940486 97 18187367644345976821 11524674 6 17775563135078853662 117089 54 18192999442167909482 12013929 2 18059575733619909036 12202916 173 18060417989290415757 12498461 61 18411694400506967403 12643181 29 18408881841304582714 12758862 11 18343860022057412256 12758862 56 18408882944942912696 12838862 33 18336531747272756989 1361 4 18410009906978047786 14444916 359 18336550426427924911 14866123 147 18337957908939518003 15064986 266 18187936143575829419 15230672 131 18334850589292784074 15347591 1 18266741479007395981 15361156 5 17968105269439859796 15890870 6 18337669725271227133 15927050 60 18410849950635459927 17492 89 18049723211037343179 17627616 140 18041830723801747890 19315958 150 18412268298299845118 21133410 171 17258719144406439010 21133665 82 18338800017969394431 21781055 127 18193580894993410037 22311459 1 18410855430211798412 23516275 137 17970361312596903658 23559900 14 18341604970832131664 23569917 315 18338519738165002879 249057 25 12967129458395526568 249057 3 18260830397116982869 335352 9 18410854356738792245 3383291 50 18411423912599750211 397830 11 18199740518446382264 4017518 198 18411980231166092023 4073 2 18410572929428221096 4408954 64 15795710081600678139 5104073 3 18058174006038011024 58083652 198 15554443037978895362 58902169 19 17458354044252264806 59521270 166 18114742616603845229 59755656 520 18408034118509506813 6009941 240 18412824698786946430 6371380 46 18341889689052346281 6669772 16 18341615850975822839 6691757 9 18272941514203282473 6698420 124 18343867706544929105 > 611.94 25.98 4.64 0.74 16.15 7.13 -0.02 -6.28 -0.73 -9.2 -0.72 0.17 0.05 1.02 > 1337.142 > 326.8 > 2 5 10 $$$$