24858732 -OEChem-03282420523D 54 58 0 1 0 0 0 0 0999 V2000 -0.4842 -2.2153 -2.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 -2.3850 -1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -1.1057 1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -3.2820 1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 2.5129 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 2.7061 -1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -1.1769 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 -1.7026 2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 0.8709 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -0.0673 1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 0.8929 -1.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -1.3660 -2.0960 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8085 -0.2223 -1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8489 0.4948 -2.5690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4829 -1.6544 -1.2598 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9468 -1.8073 0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4291 -0.1952 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 -1.3082 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -1.1159 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 -3.2229 0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 2.0956 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 -1.0164 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.6341 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -2.0030 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -0.5439 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -0.3538 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 3.7527 0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 4.0303 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 4.8540 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 3.6125 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 0.1421 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 1.4137 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -0.0099 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 1.1892 -3.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 0.5054 -2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 -0.5398 -3.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 -3.9871 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -3.4546 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -2.1325 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 -0.5008 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 -0.3183 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.9231 3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 4.0824 2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 3.2174 2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 4.9688 2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 4.7779 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 5.8419 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 4.8561 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 4.4190 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 2.6591 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 3.6695 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 2.1047 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 0.6074 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 1.9639 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 39 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 21 2 0 0 0 0 7 22 1 0 0 0 0 7 42 1 0 0 0 0 8 24 2 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 31 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 24858732 > 0.8 > 1 11 14 8 9 13 10 12 4 5 6 3 7 2 > 35 1 -0.26 10 -0.57 11 -0.36 12 -0.49 13 -0.05 14 -0.05 15 0.65 16 0.42 17 0.46 18 -0.14 19 0.1 2 -0.68 20 0.28 21 0.78 22 0.08 23 -0.15 24 0.87 25 -0.15 26 0.09 27 0.28 3 -0.43 31 0.63 32 0.28 33 0.1 34 0.1 39 0.4 4 -0.43 40 0.15 41 0.15 42 0.45 5 -0.43 6 -0.57 7 -0.53 8 -0.57 9 -0.43 > 6.2 > 10 1 10 acceptor 1 2 acceptor 1 2 donor 1 6 acceptor 1 7 donor 4 27 28 29 30 hydrophobe 5 3 4 16 20 24 rings 6 1 12 15 16 18 19 rings 6 18 19 22 23 25 26 rings 7 1 11 12 13 14 15 17 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 017B506C00000001 > 124.6039 > 51.794 > 10291535 26 18269814524498077752 11578080 2 17911837645871201534 11607047 403 18266191534916287859 12156800 1 17907624385611553636 12788726 201 18265873852779416959 133893 2 17476358778426154927 13965767 371 11924113868621553630 14142880 1 17458334243514156294 14713325 29 18273214188464819414 14787075 74 18265596737722227805 17921350 177 15388675836905383560 17980427 23 17771083854026226683 20600515 1 18044396013146043983 20764821 26 16899039363582683504 21756936 100 18339354146693012112 22121540 332 16912327669925119177 229495 10 17559970813590191175 238 59 16626301715612764009 35225 105 18263065635963399505 394222 165 17178520431689748213 463206 1 10552614503711875696 469060 322 17844801675914003534 550186 7 18269854055028708548 6786 2 17984151361398531223 7288768 16 18195524792474235496 9981440 41 17985806178170154094 > 589.89 6.88 5.11 2.73 13.04 4.94 -0.51 4.34 1.74 -6.46 1.87 -0.93 -0.82 0.07 > 1303.083 > 316.2 > 2 5 10 $$$$