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-1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 0.9784 1.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -3.4328 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -0.9523 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 -1.6474 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -3.7073 -3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -1.2302 -3.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 2.6838 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -2.5265 -4.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 1.1034 2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 1.5805 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 -1.0805 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8141 -3.0345 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 1.8305 2.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7804 2.3078 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 2.4474 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 3.9091 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 2.4328 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -1.9005 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -3.8548 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 -3.2878 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 3.4364 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 4.8980 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 4.6616 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -2.5663 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -1.9417 2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 0.3045 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 0.1509 2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 -1.2387 2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 -2.2612 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7427 -3.3969 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -4.2746 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5138 -0.0539 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -0.7135 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4192 -4.6054 -3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 -3.9145 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1805 -1.2944 -3.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 -0.3938 -4.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -2.7295 -4.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -2.4098 -4.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4028 0.6361 3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 1.4704 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -0.0024 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -3.4956 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 1.9189 3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 2.7636 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 1.5121 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 4.1211 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0315 -1.4446 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 -4.9341 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 5.8491 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9312 5.4421 -2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 37 1 0 0 0 0 3 40 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 14 21 1 0 0 0 0 14 46 1 0 0 0 0 17 24 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 35 2 0 0 0 0 27 36 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 38 1 0 0 0 0 31 62 1 0 0 0 0 32 39 2 0 0 0 0 32 63 1 0 0 0 0 33 37 2 0 0 0 0 33 64 1 0 0 0 0 34 37 1 0 0 0 0 34 65 1 0 0 0 0 35 41 1 0 0 0 0 35 66 1 0 0 0 0 36 42 2 0 0 0 0 36 67 1 0 0 0 0 38 40 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > 24790388 > 1 > 1 8 19 12 16 2 7 18 14 9 15 22 11 5 17 3 21 20 6 4 13 10 > 50 1 -0.11 10 -0.24 11 0.36 12 0.06 13 0.06 14 0.44 15 0.57 16 0.57 17 0.14 18 0.57 19 0.69 2 -0.18 20 0.3 21 -0.14 24 -0.14 27 0.12 29 -0.15 3 -0.18 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.18 38 -0.15 39 -0.15 4 -0.57 40 0.18 41 0.11 42 -0.15 43 -0.15 5 -0.57 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 71 0.15 8 -0.66 9 -0.42 > 6.8 > 12 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 10 11 18 19 rings 5 8 11 12 13 14 rings 5 9 12 13 15 16 rings 6 20 22 23 25 26 28 rings 6 21 29 30 33 34 37 rings 6 24 31 32 38 39 40 rings 6 27 35 36 41 42 43 rings > 43 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A457400000001 > 134.2018 > 61.602 > 10032420 55 18192740893626391526 10369192 42 17915464020019732248 10985338 15 18118689820688109441 11093857 51 17103401758214111765 11285246 1 17551794716334753149 11445158 3 17274560757709292254 11578080 2 18187921746898174768 12058002 1 17690601822779993434 12156800 1 17967542267767483252 12160290 23 17531529776811575905 12633046 712 17842861935206815174 12788726 201 17749121001765321257 12977781 61 18341328907787864422 13149001 5 17981891843671066112 133893 2 16916780722282374582 14918310 93 18129110076672517295 15219462 58 18040159509034613554 15444296 9 18269843175934466106 15664445 248 17974020731779806733 15775530 1 18341335483155876425 16991981 162 17827669996210109837 20775438 99 18195783216635197725 21583282 1 17253708790367080564 22182313 1 18342175548646892440 2260408 40 17840339875246332499 24893989 43 17694168493732017165 25019877 29 17484815049377755668 25223398 141 17896883145087543747 27425 322 17974539456893416365 3493558 16 16227701503529609182 376196 1 17623237837786362392 44802255 64 18198056084060736132 46194498 28 17912903020640583716 469060 322 17910372207166660895 5081480 168 17913778210774851788 57527306 92 17390495643470795328 > 856.18 11.91 6.91 3.62 3.41 3.29 3.2 -0.63 2.08 7.16 3.92 -4.45 -1.57 9.77 > 1877.632 > 473.7 > 2 5 10 $$$$