4245175 -OEChem-06181320083D 60 62 0 0 0 0 0 0 0999 V2000 0.4090 2.5099 1.5693 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -2.3938 -1.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 0.9697 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 0.6856 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 1.8937 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 2.1135 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2946 1.3994 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 2.7502 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 2.0621 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 -0.2718 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 1.3036 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -1.4871 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.5575 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -2.4884 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -1.5940 1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 0.6920 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 0.5619 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2474 0.6995 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 0.2965 1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -3.6100 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -2.7155 2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 0.2990 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 0.9737 -1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 0.1664 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -3.7236 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 -0.5930 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 1.8828 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 -2.9402 -2.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 2.8738 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 1.2089 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 2.7710 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 0.3142 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 1.6607 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 2.6389 -1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 3.8235 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 1.3060 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 2.7853 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -0.4312 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -0.1656 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 0.3709 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 -0.8275 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 0.8962 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.1248 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -4.3987 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0057 -2.8039 3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2613 0.1902 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5203 1.2108 -2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 1.8594 -2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 0.1111 -2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -0.0527 3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -4.5965 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 -0.8440 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 -0.4877 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4588 -1.4402 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5746 2.8160 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9601 2.0088 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 1.7395 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -2.7462 -3.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -2.4686 -2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 -4.0225 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 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 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 4245175 > 1 > 1 77 75 46 76 70 30 97 45 24 99 40 56 67 6 78 91 4 55 73 27 61 35 53 13 18 63 51 96 34 66 59 101 29 84 7 74 50 103 43 81 22 44 64 100 65 86 83 52 12 85 21 102 92 80 8 42 87 33 95 48 94 79 89 38 88 60 37 3 19 71 28 41 69 93 36 14 57 54 72 16 49 20 62 26 10 2 9 68 58 32 15 23 25 17 11 98 47 39 31 90 82 5 > 30 1 -0.38 10 0.44 11 0.5 12 -0.14 13 0.12 14 0.08 15 -0.15 16 -0.14 17 -0.14 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 28 0.28 3 -0.66 4 -0.55 40 0.37 41 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.3 50 0.15 51 0.15 > 9 > 7 1 1 acceptor 1 2 acceptor 1 4 donor 3 18 26 27 hydrophobe 5 5 6 7 8 9 rings 6 12 14 15 20 21 25 rings 6 13 16 17 19 22 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0040C6B700000001 > 121.9814 > 35.522 > 10090160 65 18409166623279855036 10764073 3 16083027647814873482 10906281 52 17822304482614966413 11007060 377 18050848020445083664 11421498 54 17632025173353773513 11578080 2 17316492703951223764 11991303 11 18116730701668340662 12156800 1 17696158754594551162 12597179 24 17967530203145910795 12788726 201 17703509905276649305 13083527 12 18192416481818626106 13149001 5 17841717610423334448 133893 2 18266189326775161552 13911987 19 18263093265235664452 14747281 78 17899698955796332741 14844126 61 14031317316191886265 17138139 8 17771039873408018351 17818456 19 17341255857909543361 20197701 30 18337674217316135584 20567600 347 18342742927128132622 20600515 1 17188113606090912096 20645477 70 18340484470030833333 20721686 124 17822557348766864067 21344244 181 17489041460448014614 21421861 104 18196098733101060481 22149856 69 16444209517396949849 23419403 2 16373505404338401074 23557571 272 16588889913760541473 23559900 14 16878518816899815603 23569917 315 18341334474388188294 238 59 18411421726171051379 239999 70 18340769230362561663 3298306 158 18335982059951369208 3411729 13 18409728435182656405 4058900 60 18262249862454676656 4340502 62 18335983146430154869 44802255 64 17606992708969197956 469060 322 17679007451311642783 6669772 16 18410018745640740278 70251023 43 17984996885740109871 81228 2 17329135283689326984 > 564.24 11.27 4.14 2.17 10.87 3.84 -0.36 -9.69 -2.6 -5.19 -0.1 0.07 1.21 -0.23 > 1178.033 > 323.9 > 2 5 10 $$$$