@MOLECULE DB04626 78 81 1 SMALL USER_CHARGES @ATOM 1 O1 -5.6553 2.5249 7.2371 O.3 1 noname -0.3422 2 C1 -5.1186 3.8258 7.6785 C.3 1 noname 0.1735 3 C2 -4.5911 1.5995 6.9415 C.3 1 noname 0.1147 4 O2 -4.2636 4.4866 6.7088 O.3 1 noname -0.3432 5 C3 -4.3826 3.6970 9.0478 C.3 1 noname 0.0585 6 C4 -4.8856 0.2587 6.1604 C.3 1 noname 0.1031 7 C5 -3.7759 1.2605 8.2240 C.3 1 noname 0.0914 8 C6 -4.7384 4.5305 5.3485 C.3 1 noname 0.1044 9 N1 -3.6693 4.9357 9.3936 N.3 1 noname -0.3233 10 C7 -3.3708 2.5209 9.0469 C.3 1 noname -0.0037 11 O3 -5.7551 -0.5554 6.9392 O.3 1 noname -0.3884 12 C8 -3.5500 -0.5240 5.8516 C.3 1 noname 0.0872 13 O4 -2.5915 0.7309 7.6714 O.3 1 noname -0.3445 14 C9 -6.1059 5.2830 5.2220 C.3 1 noname 0.1092 15 C10 -3.5507 5.0681 4.4943 C.3 1 noname 0.0350 16 N2 -3.7639 -1.8844 5.3413 N.3 1 noname -0.3102 17 C11 -2.6620 -0.6078 7.1466 C.3 1 noname 0.1788 18 O5 -7.1295 4.3017 5.1369 O.3 1 noname -0.3875 19 C12 -6.2357 6.2688 4.0383 C.3 1 noname 0.0977 20 N3 -3.4824 4.3255 3.2326 N.3 1 noname -0.3253 21 C13 -3.6079 6.5996 4.2209 C.3 1 noname -0.0174 22 C14 -4.5283 -1.8234 4.0966 C.3 1 noname -0.0158 23 O6 -1.2865 -1.0166 6.9443 O.3 1 noname -0.3191 24 O7 -7.3660 7.0919 4.2842 O.3 1 noname -0.3886 25 C15 -4.9966 7.1803 3.8107 C.3 1 noname 0.0346 26 C16 -0.4412 -1.0514 8.1534 C.3 1 noname 0.1893 27 N4 -4.9558 7.5079 2.3868 N.3 1 noname -0.3253 28 O8 0.8221 -1.7301 7.8025 O.3 1 noname -0.3423 29 C17 -0.1756 0.3396 8.8678 C.3 1 noname 0.1324 30 C18 2.1483 -1.2619 8.2483 C.3 1 noname 0.1016 31 O9 -1.3502 1.1352 8.8062 O.3 1 noname -0.3849 32 C19 0.9951 1.0902 8.1752 C.3 1 noname 0.1026 33 C20 2.3111 0.2989 8.3604 C.3 1 noname 0.0622 34 C21 2.4923 -1.9084 9.5917 C.3 1 noname 0.0712 35 O10 1.1345 2.3816 8.7489 O.3 1 noname -0.3884 36 N5 3.2971 0.7575 7.3832 N.3 1 noname -0.3232 37 O11 2.5133 -3.3207 9.4458 O.3 1 noname -0.3935 38 H1 -5.9990 4.4676 7.7133 H 1 noname 0.0939 39 H2 -4.1073 2.2709 6.2321 H 1 noname 0.0660 40 H3 -5.1330 3.5519 9.8249 H 1 noname 0.0516 41 H4 -5.4433 0.4463 5.2429 H 1 noname 0.0647 42 H5 -4.2830 0.5597 8.8871 H 1 noname 0.0633 43 H6 -4.9791 3.5135 5.0387 H 1 noname 0.0649 44 H7 -2.6664 4.9245 9.5123 H 1 noname 0.1188 45 H8 -4.1823 5.7976 9.5123 H 1 noname 0.1188 46 H9 -2.4790 2.9117 8.5571 H 1 noname 0.0312 47 H10 -3.3211 2.1861 10.0830 H 1 noname 0.0312 48 H11 -5.5890 -0.3999 7.8719 H 1 noname 0.2106 49 H12 -3.0491 -0.0229 5.0233 H 1 noname 0.0546 50 H13 -6.2747 5.8731 6.1228 H 1 noname 0.0656 51 H14 -2.6230 4.8700 5.0311 H 1 noname 0.0491 52 H15 -3.4352 -2.7328 5.7798 H 1 noname 0.1224 53 H16 -3.0643 -1.3389 7.8479 H 1 noname 0.0941 54 H17 -7.3992 4.0431 6.0212 H 1 noname 0.2106 55 H18 -6.4167 5.7005 3.1260 H 1 noname 0.0645 56 H19 -4.3323 4.0697 2.7506 H 1 noname 0.1187 57 H20 -2.5855 4.0697 2.8451 H 1 noname 0.1187 58 H21 -3.3698 7.0699 5.1750 H 1 noname 0.0300 59 H22 -2.9622 6.7607 3.3577 H 1 noname 0.0300 60 H23 -4.7407 -2.8350 3.7508 H 1 noname 0.0391 61 H24 -5.4655 -1.2949 4.2713 H 1 noname 0.0391 62 H25 -3.9487 -1.2949 3.3398 H 1 noname 0.0391 63 H26 -7.4940 7.1852 5.2310 H 1 noname 0.2106 64 H27 -5.1429 8.0756 4.4150 H 1 noname 0.0491 65 H28 -1.0059 -1.6687 8.8521 H 1 noname 0.0952 66 H29 -5.8161 7.6211 1.8698 H 1 noname 0.1187 67 H30 -4.0674 7.6211 1.9198 H 1 noname 0.1187 68 H31 0.0200 0.2269 9.9341 H 1 noname 0.0682 69 H32 2.7981 -1.6157 7.4478 H 1 noname 0.0646 70 H33 -1.6474 1.3364 9.6966 H 1 noname 0.2108 71 H34 0.7881 1.2721 7.1206 H 1 noname 0.0647 72 H35 2.6943 0.5408 9.3517 H 1 noname 0.0518 73 H36 3.5133 -1.6275 9.8500 H 1 noname 0.0591 74 H37 1.6776 -1.6998 10.2852 H 1 noname 0.0591 75 H38 1.1267 2.3091 9.7061 H 1 noname 0.2106 76 H39 4.0065 0.1228 7.0457 H 1 noname 0.1188 77 H40 3.2688 1.7090 7.0457 H 1 noname 0.1188 78 H41 2.5194 -3.7319 10.3133 H 1 noname 0.2101 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 10 1 14 8 14 1 15 8 15 1 16 12 16 1 17 12 17 1 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 21 1 23 16 22 1 24 17 23 1 25 19 24 1 26 19 25 1 27 21 25 1 28 26 23 1 29 25 27 1 30 26 28 1 31 26 29 1 32 28 30 1 33 29 31 1 34 29 32 1 35 30 33 1 36 30 34 1 37 32 35 1 38 32 33 1 39 33 36 1 40 34 37 1 41 2 38 1 42 3 39 1 43 5 40 1 44 6 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 10 46 1 50 10 47 1 51 11 48 1 52 12 49 1 53 14 50 1 54 15 51 1 55 16 52 1 56 17 53 1 57 18 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 21 59 1 63 22 60 1 64 22 61 1 65 22 62 1 66 24 63 1 67 25 64 1 68 26 65 1 69 27 66 1 70 27 67 1 71 29 68 1 72 30 69 1 73 31 70 1 74 32 71 1 75 33 72 1 76 34 73 1 77 34 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 37 78 1 @SUBSTRUCTURE 1 noname 1