54635596 -OEChem-04262419513D 72 74 0 1 0 0 0 0 0999 V2000 -8.1758 -2.8106 0.2445 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -3.1493 -0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 1.1505 0.3977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 2.1741 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -1.5361 1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 -0.5219 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 0.7736 0.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -1.6708 -0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3381 1.6756 -0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 1.2099 -0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 -1.4305 1.3036 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7730 -2.1156 -0.0455 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3519 -0.5092 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 1.7834 1.2839 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3503 -2.7014 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -2.4407 2.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 2.2783 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5752 1.1095 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 2.9585 1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 0.1061 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -1.0892 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 -1.2178 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.2275 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.3636 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -3.3670 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8998 0.6155 -2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 0.3203 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 2.5980 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9531 1.5622 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1465 2.6940 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 0.6607 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 0.5418 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 -0.8323 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0239 1.2574 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1265 -1.4910 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2533 0.5987 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3047 -0.7755 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -0.8194 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 -1.3376 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 -1.0529 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 -0.2423 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 1.2857 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -3.4818 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 -3.1866 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -1.9215 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -3.1081 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -3.0556 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 2.9910 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 2.7766 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 3.5562 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 2.6011 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 3.6227 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -0.0324 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.8465 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -2.0816 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -0.7147 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 -0.5254 -2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7678 -3.9051 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -2.4470 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -4.0041 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 0.7724 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 -0.1105 -3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 1.5619 -2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -0.5984 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 3.5017 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 3.6662 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 2.6132 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 2.2102 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0323 -1.4560 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9979 2.3284 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1706 1.1555 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2617 -1.2886 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 31 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 29 1 0 0 0 0 9 31 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 64 1 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 30 66 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 54635596 > 1 > 1 74 44 105 80 51 71 78 57 49 69 96 65 101 20 56 76 110 79 72 99 50 29 108 68 66 93 77 94 53 70 11 46 15 67 73 37 61 43 21 102 18 41 87 59 100 83 25 47 54 40 31 112 22 14 98 91 81 34 33 103 89 60 4 23 86 28 42 75 106 95 92 39 52 38 111 55 32 88 35 85 90 107 97 17 62 113 5 82 30 3 36 109 8 104 64 45 48 19 58 24 63 16 9 7 10 27 84 6 26 12 2 13 > 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 18 0.57 2 -0.56 20 0.06 21 0.54 22 0.3 23 0.09 24 0.08 25 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.69 32 0.12 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.57 5 -0.57 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.37 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 8 -0.66 9 -0.55 > 8.8 > 10 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 23 24 27 28 29 30 rings 6 32 33 34 35 36 37 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341AC4C00000001 > 124.9009 > 50.796 > 10050765 1 18268427937146045097 11719270 70 18412541024834433427 11963148 33 18335411413707190963 12522641 24 17703784855644208025 13383665 225 17968671414881124901 13617811 41 18259706714041382980 13782708 43 18041553647097387451 13811026 1 18408885122538654706 15183329 4 18412829079986040817 15352257 5 18408319995790772331 15721738 202 17989486303712380577 20771845 171 17313107436835708840 21057603 40 16916797253290394718 21130935 74 18342455942199004659 21197605 99 18411695517298275594 21360443 126 17603590763367187939 21781051 124 18341899610204877110 22149856 69 18059297552766524851 22899556 105 18057621880182767678 24771750 20 17899703641585216197 255183 451 17914060802912610438 27425 322 15937273230184660668 4066623 53 14129057015448372607 4073 2 18040998501168362323 437795 163 18188492497050756579 44426699 60 18335139809086812144 4625314 4 18339921507693617983 59755656 215 18410858763000567804 6441014 3 17261313596600151471 9831232 110 18127129671515475127 > 704.9 25.61 3.56 1.64 64.98 1.02 -0.27 4.53 -5.32 -4.49 0.27 -4.59 0.43 0.7 > 1471.593 > 399.7 > 2 5 10 $$$$