@MOLECULE DB04729 70 72 1 SMALL USER_CHARGES @ATOM 1 O1 3.6222 0.4593 -1.0847 O.3 1 noname -0.3463 2 C1 4.4680 -0.4037 -1.9065 C.3 1 noname 0.1732 3 C2 3.2151 1.7741 -1.5689 C.3 1 noname 0.0731 4 O2 5.0044 -1.5053 -1.1590 O.3 1 noname -0.3432 5 C3 5.6011 0.3895 -2.6248 C.3 1 noname 0.0560 6 C4 3.5918 2.1220 -3.0369 C.3 1 noname -0.0237 7 C5 1.7104 1.9428 -1.3389 C.3 1 noname 0.0190 8 C6 4.0315 -2.2791 -0.4269 C.3 1 noname 0.1044 9 N1 6.6150 0.8127 -1.6508 N.3 1 noname -0.3234 10 C7 5.0474 1.6582 -3.3525 C.3 1 noname -0.0305 11 N2 1.4201 1.8302 0.0895 N.3 1 noname -0.3280 12 C8 3.1091 -3.1714 -1.3563 C.3 1 noname 0.1096 13 C9 4.9107 -3.0409 0.6055 C.3 1 noname 0.0350 14 O3 1.9041 -2.4473 -1.5790 O.3 1 noname -0.3875 15 C10 2.8937 -4.6843 -0.9783 C.3 1 noname 0.1044 16 N3 4.2189 -3.1685 1.8952 N.3 1 noname -0.3253 17 C11 5.4015 -4.4030 0.0650 C.3 1 noname -0.0174 18 O4 2.3265 -5.4462 -2.1034 O.3 1 noname -0.3421 19 C12 4.2102 -5.3004 -0.3745 C.3 1 noname 0.0350 20 C13 1.9003 -6.8348 -1.9332 C.3 1 noname 0.1854 21 N4 3.7984 -6.0052 0.8368 N.3 1 noname -0.3253 22 O5 0.9448 -7.0996 -3.0147 O.3 1 noname -0.3468 23 C14 3.1614 -7.7856 -1.8822 C.3 1 noname 0.1230 24 C15 0.9474 -8.3667 -3.7328 C.3 1 noname 0.0801 25 O6 4.2807 -7.0616 -1.3930 O.3 1 noname -0.3860 26 C16 3.4834 -8.3453 -3.2811 C.3 1 noname 0.0689 27 C17 2.3047 -9.1188 -3.8873 C.3 1 noname 0.1033 28 N5 4.6506 -9.2218 -3.1985 N.3 1 noname -0.3119 29 O7 2.2108 -10.3958 -3.2735 O.3 1 noname -0.3859 30 C18 2.5959 -9.4692 -5.3479 C.3 1 noname -0.0321 31 C19 5.7966 -8.4617 -2.7021 C.3 1 noname -0.0159 32 H1 3.7813 -0.8659 -2.6158 H 1 noname 0.0939 33 H2 3.8133 2.4365 -0.9432 H 1 noname 0.0617 34 H3 6.0966 -0.2723 -3.3352 H 1 noname 0.0515 35 H4 2.9320 1.5327 -3.6737 H 1 noname 0.0294 36 H5 3.5890 3.2097 -3.1078 H 1 noname 0.0294 37 H6 1.4470 2.9627 -1.6190 H 1 noname 0.0452 38 H7 1.2084 1.1002 -1.8143 H 1 noname 0.0452 39 H8 3.3212 -1.6065 0.0539 H 1 noname 0.0649 40 H9 7.3007 0.1511 -1.3157 H 1 noname 0.1188 41 H10 6.6268 1.7655 -1.3157 H 1 noname 0.1188 42 H11 5.6802 2.4763 -3.0084 H 1 noname 0.0285 43 H12 5.0303 1.3895 -4.4087 H 1 noname 0.0285 44 H13 2.1770 1.7913 0.7572 H 1 noname 0.1185 45 H14 0.4626 1.7913 0.4087 H 1 noname 0.1185 46 H15 3.5620 -3.2657 -2.3433 H 1 noname 0.0656 47 H16 5.7940 -2.4458 0.8370 H 1 noname 0.0491 48 H17 1.5118 -2.2116 -0.7351 H 1 noname 0.2106 49 H18 2.1006 -4.7951 -0.2388 H 1 noname 0.0649 50 H19 4.7519 -3.2124 2.7520 H 1 noname 0.1187 51 H20 3.2103 -3.2124 1.9250 H 1 noname 0.1187 52 H21 5.9739 -4.1853 -0.8367 H 1 noname 0.0300 53 H22 5.8780 -4.9105 0.9038 H 1 noname 0.0300 54 H23 4.6202 -5.9178 -1.1737 H 1 noname 0.0491 55 H24 1.3374 -6.9677 -1.0093 H 1 noname 0.0951 56 H25 4.4841 -6.2488 1.5371 H 1 noname 0.1187 57 H26 2.8279 -6.2488 0.9740 H 1 noname 0.1187 58 H27 3.0291 -8.6055 -1.1762 H 1 noname 0.0671 59 H28 0.3104 -9.0059 -3.1214 H 1 noname 0.0598 60 H29 0.6347 -8.0884 -4.7392 H 1 noname 0.0598 61 H30 4.2711 -7.0678 -0.4330 H 1 noname 0.2107 62 H31 3.7363 -7.5184 -3.9448 H 1 noname 0.0524 63 H32 4.6633 -10.2009 -3.4461 H 1 noname 0.1223 64 H33 2.2184 -10.2934 -2.3190 H 1 noname 0.2110 65 H34 2.6190 -10.5527 -5.4640 H 1 noname 0.0261 66 H35 1.8152 -9.0522 -5.9841 H 1 noname 0.0261 67 H36 3.5608 -9.0522 -5.6362 H 1 noname 0.0261 68 H37 5.7906 -8.4657 -1.6121 H 1 noname 0.0391 69 H38 6.7187 -8.9181 -3.0620 H 1 noname 0.0391 70 H39 5.7350 -7.4347 -3.0620 H 1 noname 0.0391 @BOND 1 1 2 1 2 1 3 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 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 15 18 1 19 15 19 1 20 17 19 1 21 20 18 1 22 19 21 1 23 20 22 1 24 20 23 1 25 22 24 1 26 23 25 1 27 23 26 1 28 24 27 1 29 26 28 1 30 26 27 1 31 27 29 1 32 27 30 1 33 28 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 12 46 1 49 13 47 1 50 14 48 1 51 15 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 17 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 23 58 1 61 24 59 1 62 24 60 1 63 25 61 1 64 26 62 1 65 28 63 1 66 29 64 1 67 30 65 1 68 30 66 1 69 30 67 1 70 31 68 1 71 31 69 1 72 31 70 1 @SUBSTRUCTURE 1 noname 1