24792604 -OEChem-05042412393D 70 74 0 1 0 0 0 0 0999 V2000 -0.2502 1.8579 2.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 1.2132 1.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 2.0213 -0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -2.1546 -1.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -3.5420 -0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 0.1120 -1.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 1.9393 1.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -0.7638 -0.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 1.2779 -0.7304 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1043 2.1757 -0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0979 1.8246 -1.1688 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8098 0.3929 -1.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0296 1.9286 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4315 1.9490 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 0.5932 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 1.9595 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 -1.0778 -1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 -0.6584 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 2.9192 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6925 1.8931 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -1.7002 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 3.4713 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 4.0737 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -0.9032 -2.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 -1.3827 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.6237 2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8493 1.8802 3.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 3.1273 2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -1.8723 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -2.3519 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 -1.2711 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -3.0431 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 -2.5968 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3743 -2.1849 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -3.9571 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 -3.5279 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -4.2457 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 3.2477 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 2.5443 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 0.4454 -2.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 2.4223 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 1.1492 -2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 2.4120 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 4.0255 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 4.1494 -2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 2.6612 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 4.5797 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 3.7591 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 4.8312 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -0.3432 -3.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -1.1939 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 -0.2721 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.5624 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 0.5741 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 0.9736 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 2.7859 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 1.8676 4.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 3.1316 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 4.0503 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1989 3.1784 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -2.0579 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -2.8720 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -0.2407 0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -3.4123 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3622 -1.8525 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -5.0015 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 -4.2395 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -3.5729 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -4.8291 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -4.9585 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 33 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 31 2 0 0 0 0 21 32 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 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 29 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 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 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 24792604 > 1 > 1 3 4 2 5 > 39 1 -0.57 10 0.06 11 0.06 12 0.44 14 0.57 15 0.57 16 0.57 17 0.69 18 -0.14 2 -0.57 20 0.3 21 0.12 24 -0.15 25 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.57 5 -0.36 50 0.15 51 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.42 8 -0.24 9 0.36 > 6.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 19 22 23 hydrophobe 4 20 26 27 28 hydrophobe 5 6 8 9 15 17 rings 5 6 9 10 11 12 rings 5 7 10 11 14 16 rings 6 18 24 25 29 30 33 rings 6 21 31 32 34 35 36 rings > 37 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E1C00000001 > 153.2955 > 61.6 > 10165383 225 17627247971752409916 11578080 2 18409169879002560276 12058002 1 17756662555846265285 12156800 1 17896304844720637771 12293681 25 18264189440042324591 12422481 6 18127681832674358346 12549972 3 18341317899639244833 12608794 3 17762917471528545648 12633257 1 17913519898735688251 12788726 201 17822288058944622433 12977781 61 18337652166579348619 12988421 55 17127304432749128728 13140716 1 18270975543877518229 13383661 66 14638865436841192256 133893 2 16987980774191270672 13965767 371 17773607207088500711 14020679 6 17698171647216432009 14725015 67 18334863796914000235 14955137 171 17702970057688582038 15420108 30 17129584802316111926 15664445 248 17754470267389401117 15775530 1 18341319046538035389 1813 80 17899418868473378697 19315092 285 17702667812266326107 20600515 1 17838349488431975196 20739085 24 17615413992627113997 20775530 9 18340220651433172071 21033648 29 16199317460229605179 22182313 1 18412254047851870125 22223350 30 18191299377815083363 23419403 2 18202001010503636973 23523788 1 18191291870508098146 23559900 14 18336838588452931447 24893989 43 15511980138995557883 25222932 49 16593934713289914875 25223398 141 17897177823416604525 3380486 77 17615697232866538382 35225 105 16835391830831305570 5104073 3 17843149080569401291 613672 6 18044653346644340167 70251023 43 17824004374956785485 7288768 16 16123011684147876688 9981440 41 17411005825468429024 > 717.15 9.27 5.84 2.68 3.44 1.99 1.01 8.38 2.18 1.55 0.39 -1.53 -1.69 5.55 > 1578.428 > 389 > 2 5 10 $$$$