10451681 -OEChem-05042412013D 55 59 0 1 0 0 0 0 0999 V2000 -0.4160 -2.4306 -1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -2.5389 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 0.4044 0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 -0.0277 1.9010 N 0 0 1 0 0 0 0 0 0 0 0 0 0.7574 0.2540 -1.7089 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 0.3794 0.6191 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4958 -0.3844 -0.7114 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0426 0.1919 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3853 1.8112 0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8636 -0.1261 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 1.6921 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 -0.4570 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.1175 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -1.0468 2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 2.7547 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -1.9084 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -0.2926 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 -0.6635 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 0.0072 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 4.1507 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 0.3393 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 0.0334 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 0.6870 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -3.8585 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 0.3801 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 0.7009 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 0.0657 2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 0.9091 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0434 -0.0654 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 2.3253 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 -0.9926 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8262 0.7006 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 2.2258 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 2.0697 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5199 -0.0121 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 -1.5419 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -2.0446 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -1.1300 3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 2.3996 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 2.8143 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 -1.5191 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 0.1792 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 0.4328 -2.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 4.2034 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 4.5401 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 4.8289 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -0.2241 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 0.9400 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 -4.2216 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -4.1447 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -4.2999 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 0.9688 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 -0.9689 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 0.7804 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 0.1361 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 10451681 > 0.8 > 1 2 > 24 1 -0.43 12 0.27 13 -0.33 14 0.27 16 0.66 17 -0.18 18 0.18 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.08 26 -0.15 27 0.28 3 -0.36 4 -0.81 43 0.27 47 0.15 48 0.15 5 0.03 52 0.15 6 0.27 7 0.24 > 5.2 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 5 5 13 17 19 21 rings 6 19 21 22 23 25 26 rings 7 4 6 7 13 14 17 18 rings 8 4 6 7 8 9 10 11 12 rings > 27 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 009F7AE100000001 > 228.4369 > 50.958 > 10165383 225 17987259758354095609 10863032 1 18056489352945869779 10906281 52 18189920651123309133 10948715 1 18119529839023389521 11370993 70 18273211972098586614 11552529 35 17242189039712408666 11578080 2 17700702766138849953 121448 382 18060695113296794359 12173636 292 18341047436826494534 12236239 1 17967527999658824015 12403814 3 18342181076660335353 12422481 6 18046606933951675266 12633257 1 18202003274109722584 12788726 201 17973455587225334414 13004483 165 17838891890787579214 13140716 1 18267871768628829729 13224815 77 17603871139148593188 13583140 156 17845639439855975778 13965767 371 17468201037429430516 14142880 1 17969216751094264157 14787075 74 17604726602213163449 15163728 17 17984420741721359209 15463212 79 18339347665339624490 16945 1 18410866455735017677 17349148 13 17603864529125274912 17980427 23 18040444278266927957 18186145 218 17489318451272963620 200 152 17531529892232172579 20600515 1 17915183640121986199 21033648 29 18201433632808478168 21033650 10 18265073361713684836 22149856 69 17762361128316663377 23402539 116 18272078431507760477 23419403 2 14275964804266060859 23559900 14 18120951507320720974 23598288 3 18044393835265133886 3493558 16 16688205234153360336 350125 39 17908721535497316917 4340502 62 17558862575047760307 469060 322 18198354033814524115 81228 2 17914053359148554823 9862522 239 18335976454950333300 9981440 41 18266175041904014273 > 528.08 8.76 3.01 2 12 0.26 0.64 3.08 2.55 -3.34 -1.27 1 -0.57 -0.18 > 1159.491 > 287.3 > 2 5 10 $$$$