@MOLECULE DB03396 59 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.3671 -3.9169 -1.9470 O.3 1 noname -0.3700 2 C1 2.0125 -3.7169 -1.5430 C.3 1 noname 0.1491 3 C2 4.1412 -4.3176 -0.8260 C.3 1 noname 0.0367 4 C3 1.9346 -2.6763 -0.5124 C.2 1 noname 0.0374 5 C4 1.0678 -3.6521 -2.7772 C.3 1 noname 0.1167 6 O2 2.8019 -2.7773 0.4981 O.3 1 noname -0.2564 7 N1 1.0340 -1.7511 -0.5343 N.2 1 noname -0.2115 8 O3 1.0671 -4.9604 -3.3531 O.3 1 noname -0.3870 9 C5 1.4319 -2.6709 -3.9253 C.3 1 noname 0.1124 10 C6 0.7529 -0.7359 0.4067 C.3 1 noname 0.1163 11 O4 0.3294 -2.7071 -4.8451 O.3 1 noname -0.3871 12 C7 1.8270 -1.1957 -3.5882 C.3 1 noname 0.1008 13 C8 -0.6338 -0.8393 0.8111 C.2 1 noname 0.0308 14 C9 1.0058 0.7156 -0.1080 C.3 1 noname -0.0202 15 O5 1.8159 -0.4742 -4.8117 O.3 1 noname -0.3861 16 C10 3.1552 -1.0384 -3.0444 C.2 1 noname -0.0652 17 O6 -0.8698 -0.9857 2.0974 O.3 1 noname -0.2587 18 N2 -1.6701 -0.7468 0.0511 N.2 1 noname -0.2207 19 C11 0.3627 1.0880 -1.4802 C.3 1 noname -0.0227 20 C12 3.4375 -0.2365 -2.0238 C.2 1 noname -0.0722 21 C13 -1.7586 -0.5009 -1.3301 C.3 1 noname 0.0676 22 C14 -1.1462 0.8620 -1.7582 C.3 1 noname 0.0738 23 C15 4.7806 -0.1363 -1.5434 C.3 1 noname -0.0202 24 O7 -1.2968 0.9978 -3.1705 O.3 1 noname -0.3911 25 C16 4.8313 0.8466 -0.3719 C.3 1 noname -0.0567 26 C17 5.6887 0.3640 -2.6685 C.3 1 noname -0.0567 27 C18 5.2590 -1.5123 -1.0756 C.3 1 noname -0.0567 28 H1 1.6950 -4.5827 -0.9619 H 1 noname 0.0722 29 H2 4.1744 -5.4061 -0.7778 H 1 noname 0.0529 30 H3 5.1540 -3.9272 -0.9256 H 1 noname 0.0529 31 H4 3.6892 -3.9272 0.0858 H 1 noname 0.0529 32 H5 0.0849 -3.3575 -2.4092 H 1 noname 0.0661 33 H6 2.9651 -3.7040 0.6883 H 1 noname 0.2196 34 H7 1.0667 -5.6180 -2.6536 H 1 noname 0.2107 35 H8 2.3338 -3.0561 -4.4012 H 1 noname 0.0659 36 H9 1.4198 -0.9960 1.2288 H 1 noname 0.0641 37 H10 -0.4956 -2.7342 -4.3549 H 1 noname 0.2107 38 H11 1.1553 -0.7614 -2.8476 H 1 noname 0.0674 39 H12 0.5236 1.3668 0.6211 H 1 noname 0.0294 40 H13 2.0820 0.7799 -0.2685 H 1 noname 0.0294 41 H14 1.8093 -1.0914 -5.5470 H 1 noname 0.2110 42 H15 4.0204 -1.5714 -3.4389 H 1 noname 0.0600 43 H16 -0.9090 -1.9208 2.3112 H 1 noname 0.2196 44 H17 0.4841 2.1691 -1.5491 H 1 noname 0.0294 45 H18 0.8629 0.4367 -2.1968 H 1 noname 0.0294 46 H19 2.6007 0.3170 -1.5976 H 1 noname 0.0579 47 H20 -1.1558 -1.2915 -1.7771 H 1 noname 0.0542 48 H21 -2.8308 -0.4587 -1.5216 H 1 noname 0.0542 49 H22 -1.7130 1.6229 -1.2217 H 1 noname 0.0619 50 H23 -1.3397 0.1272 -3.5729 H 1 noname 0.2105 51 H24 4.8719 0.2924 0.5658 H 1 noname 0.0239 52 H25 5.7182 1.4738 -0.4620 H 1 noname 0.0239 53 H26 3.9400 1.4738 -0.3851 H 1 noname 0.0239 54 H27 6.1154 -0.4884 -3.1972 H 1 noname 0.0239 55 H28 5.1063 0.9684 -3.3639 H 1 noname 0.0239 56 H29 6.4914 0.9684 -2.2460 H 1 noname 0.0239 57 H30 5.2694 -1.5423 0.0139 H 1 noname 0.0239 58 H31 4.5835 -2.2796 -1.4538 H 1 noname 0.0239 59 H32 6.2648 -1.6952 -1.4538 H 1 noname 0.0239 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 10 7 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 12 15 1 15 12 16 1 16 13 17 1 17 13 18 2 18 14 19 1 19 16 20 2 20 18 21 1 21 19 22 1 22 20 23 1 23 21 22 1 24 22 24 1 25 23 25 1 26 23 26 1 27 23 27 1 28 2 28 1 29 3 29 1 30 3 30 1 31 3 31 1 32 5 32 1 33 6 33 1 34 8 34 1 35 9 35 1 36 10 36 1 37 11 37 1 38 12 38 1 39 14 39 1 40 14 40 1 41 15 41 1 42 16 42 1 43 17 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 57 27 57 1 58 27 58 1 59 27 59 1 @SUBSTRUCTURE 1 noname 1