49782801 -OEChem-04262414063D 50 51 0 0 0 0 0 0 0999 V2000 6.6416 0.0768 1.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -1.4424 -1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 0.2290 0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.7578 0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.1737 0.5182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 -1.3581 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -0.4038 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -1.8075 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 0.7444 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -0.6306 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 0.5232 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 1.4457 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -0.8471 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8487 1.6890 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 -0.0297 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8282 0.4053 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 0.2544 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 -0.6012 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 0.6839 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 -0.4592 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7565 0.8260 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2488 1.8764 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6581 -0.2429 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 -2.2485 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 -0.9721 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 0.0032 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 -2.3914 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8935 -2.4683 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 1.3962 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 1.3558 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -1.0080 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 -0.0107 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -0.1864 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 2.4001 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2047 0.9881 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 0.2692 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 2.1516 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 2.3625 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4221 0.7575 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 -0.1120 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -1.1671 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 1.1342 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0458 -0.9105 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 1.3859 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 2.3473 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3132 1.9436 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0824 2.4632 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7267 -0.1972 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3863 -1.2969 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5079 0.2594 1.7815 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 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 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 12 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 49782801 > 0.8 > 1 62 59 74 57 34 82 42 56 55 73 78 44 45 88 49 39 85 89 64 58 43 31 70 81 33 80 36 87 51 86 37 75 23 83 61 66 20 8 41 84 72 22 4 63 53 30 24 77 48 91 12 21 92 18 76 6 69 54 25 52 90 26 60 3 65 7 50 16 46 67 71 9 29 14 19 32 40 17 79 13 38 27 68 47 5 2 10 28 15 11 35 > 24 1 -0.57 10 0.3 11 0.57 12 0.06 13 0.69 15 0.12 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.66 33 0.37 36 0.37 4 -0.73 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 0.3 9 0.3 > 8.2 > 8 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 4 donor 1 5 donor 3 16 22 23 hydrophobe 6 15 17 18 19 20 21 rings 6 3 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A01100000001 > 48.1529 > 40.648 > 10 15 17821731649598151931 10162869 55 17822006571214723183 106641 1 17313106388309735851 10670039 82 16845301505393536736 10693767 8 13038923088408129884 10753850 27 9295292729385221758 10968037 39 17561361782394355885 11315181 36 18259983778718624009 11524674 6 12179851598163343489 11724838 91 18040717008373575871 12236239 1 18412539912000365814 125118 31 18335138640249604917 12516196 113 17240483598293142461 12596602 18 18113054917957801395 12616971 3 13479143414383799235 13073987 5 15791999031180621861 13533116 47 17241042085375078378 13685833 64 8358257046915078884 13885169 127 10735888257228828179 14123256 10 17203609289596040193 14251752 14 9079122150363112859 14251764 18 16009033890772252327 14251764 46 15770058333158114308 14341114 176 16587738742635316036 15183329 4 14979966860823556598 15348495 7 15719686445024312893 1577012 14 18343013406677738358 15840311 113 17894635894514877740 15961568 22 18201726132449434928 18335252 98 17988648519298099239 20157964 124 18334577919336503698 20281389 69 18342734113929327960 20505436 4 18411132563551787334 21130935 74 17240762827350475027 21150785 3 14764342747780773169 21298829 104 18341618079589387361 21344244 246 12894812315543070524 21521239 73 13830141585724992964 220451 1 15697997410700003911 221357 26 14333411142648238298 22224240 67 16805603685296179882 2297311 6 15267063640692558451 23035841 295 8214142954029776021 23522609 53 9150326656359121855 23559900 14 16128080239689411211 28498 318 9367353621994859059 300161 21 18341891879332374495 3472631 163 18130789005637783988 34797466 226 15913328009202566809 3545911 37 16845572015413529683 406291 66 10879178795048250316 4073 2 18259989287933453531 4325135 7 17632296774258828533 4340502 62 17676206861856714003 445580 37 17275110509455117857 465052 167 8934994888933429168 5104073 3 16009573673772513572 5283156 175 10159705689845922462 5758199 1 18260266373901246058 59682541 35 17603589663882024481 59682541 52 17274835623511906742 6438161 24 12175625049600766876 > 446.65 23.37 1.51 1.23 1.11 0.18 -0.01 12.16 -1.78 -1.2 0.16 -0.04 -0.13 -0.83 > 913.71 > 255.7 > 2 5 10 $$$$