@MOLECULE DB04678 71 73 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5327 0.2317 -2.5275 O.2 1 noname -0.2973 2 C1 -2.0044 0.0770 -1.4052 C.2 1 noname 0.0386 3 N1 -0.7740 0.5539 -1.1724 N.3 1 noname -0.0737 4 C2 -2.7281 -0.6233 -0.3481 C.3 1 noname 0.0095 5 C3 -0.1570 0.3732 0.1385 C.3 1 noname 0.0934 6 C4 1.1659 -0.4401 -0.0055 C.3 1 noname 0.1733 7 C5 0.0596 1.7712 0.7644 C.3 1 noname 0.1036 8 O2 2.2289 0.0728 0.8401 O.3 1 noname -0.3425 9 O3 0.9067 -1.7963 0.3235 O.3 1 noname -0.3664 10 O4 -0.0361 1.6098 2.1800 O.3 1 noname -0.3883 11 C6 1.4238 2.4484 0.3694 C.3 1 noname 0.1169 12 C7 2.6103 1.4534 0.5630 C.3 1 noname 0.1127 13 O5 1.4866 2.9633 -0.9983 O.3 1 noname -0.3409 14 C8 3.5071 1.9332 1.7143 C.3 1 noname 0.0722 15 C9 0.5969 4.0577 -1.3396 C.3 1 noname 0.1873 16 O6 4.6611 1.1092 1.7903 O.3 1 noname -0.3934 17 O7 0.6338 4.2897 -2.7800 O.3 1 noname -0.3413 18 C10 0.8758 5.3318 -0.4633 C.3 1 noname 0.1401 19 C11 0.1561 5.5801 -3.2579 C.3 1 noname 0.1124 20 O8 -0.3688 5.8411 0.0812 O.3 1 noname -0.3384 21 C12 1.6456 6.4000 -1.2684 C.3 1 noname 0.1138 22 C13 0.9385 6.7840 -2.6078 C.3 1 noname 0.1112 23 C14 0.1260 5.5317 -4.7951 C.3 1 noname 0.0722 24 C15 -0.9305 5.0107 1.1284 C.3 1 noname 0.1869 25 O9 2.9767 5.9363 -1.4399 O.3 1 noname -0.3873 26 O10 1.9032 7.4710 -3.4339 O.3 1 noname -0.3874 27 O11 -0.7477 4.4958 -5.2191 O.3 1 noname -0.3934 28 O12 -2.3088 5.4413 1.3870 O.3 1 noname -0.3440 29 C16 -0.0379 4.8495 2.4000 C.3 1 noname 0.1334 30 C17 -2.9600 5.2137 2.6876 C.3 1 noname 0.0866 31 O13 1.3048 5.1844 2.0814 O.3 1 noname -0.3849 32 C18 -0.5106 5.7013 3.6044 C.3 1 noname 0.1133 33 C19 -2.0014 5.4429 3.9048 C.3 1 noname 0.1087 34 C20 -3.5158 3.7891 2.7374 C.3 1 noname -0.0359 35 O14 0.2659 5.3761 4.7480 O.3 1 noname -0.3873 36 O15 -2.1201 4.3569 4.8119 O.3 1 noname -0.3875 37 H1 -0.3327 1.0270 -1.9480 H 1 noname 0.1316 38 H2 -2.6297 -1.6993 -0.4918 H 1 noname 0.0324 39 H3 -2.3130 -0.3467 0.6211 H 1 noname 0.0324 40 H4 -3.7818 -0.3467 -0.3844 H 1 noname 0.0324 41 H5 -0.8470 -0.1992 0.7585 H 1 noname 0.0550 42 H6 1.5650 -0.4170 -1.0195 H 1 noname 0.0938 43 H7 -0.7430 2.4444 0.4632 H 1 noname 0.0647 44 H8 0.8876 -1.8959 1.2782 H 1 noname 0.2133 45 H9 -0.0506 0.6743 2.3952 H 1 noname 0.2106 46 H10 1.5134 3.3496 0.9760 H 1 noname 0.0660 47 H11 3.1296 1.3805 -0.3926 H 1 noname 0.0657 48 H12 3.8773 2.9273 1.4638 H 1 noname 0.0591 49 H13 2.9729 1.7704 2.6503 H 1 noname 0.0591 50 H14 -0.4191 3.7107 -1.1518 H 1 noname 0.0951 51 H15 4.8816 0.9517 2.7113 H 1 noname 0.2101 52 H16 1.4638 5.0951 0.4235 H 1 noname 0.0686 53 H17 -0.8726 5.6928 -2.9156 H 1 noname 0.0657 54 H18 1.7629 7.3231 -0.7007 H 1 noname 0.0658 55 H19 0.1773 7.5553 -2.4909 H 1 noname 0.0657 56 H20 -0.3257 6.4562 -5.1549 H 1 noname 0.0591 57 H21 1.1154 5.2366 -5.1447 H 1 noname 0.0591 58 H22 -0.9995 4.0147 0.6909 H 1 noname 0.0951 59 H23 3.3799 5.7958 -0.5801 H 1 noname 0.2106 60 H24 2.5388 7.9235 -2.8747 H 1 noname 0.2106 61 H25 -1.1188 4.0557 -4.4509 H 1 noname 0.2101 62 H26 -0.0203 3.8018 2.7000 H 1 noname 0.0682 63 H27 -3.7626 5.9508 2.7134 H 1 noname 0.0629 64 H28 1.8044 5.3090 2.8916 H 1 noname 0.2108 65 H29 -0.3321 6.7619 3.4275 H 1 noname 0.0658 66 H30 -2.3511 6.3369 4.4212 H 1 noname 0.0656 67 H31 -3.6356 3.4819 3.7763 H 1 noname 0.0258 68 H32 -4.4830 3.7587 2.2356 H 1 noname 0.0258 69 H33 -2.8247 3.1118 2.2356 H 1 noname 0.0258 70 H34 0.3245 4.4218 4.8342 H 1 noname 0.2106 71 H35 -2.0840 4.6869 5.7127 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 11 13 1 13 11 12 1 14 12 14 1 15 15 13 1 16 14 16 1 17 15 17 1 18 15 18 1 19 17 19 1 20 18 20 1 21 18 21 1 22 19 22 1 23 19 23 1 24 24 20 1 25 21 25 1 26 21 22 1 27 22 26 1 28 23 27 1 29 24 28 1 30 24 29 1 31 28 30 1 32 29 31 1 33 29 32 1 34 30 33 1 35 30 34 1 36 32 35 1 37 32 33 1 38 33 36 1 39 3 37 1 40 4 38 1 41 4 39 1 42 4 40 1 43 5 41 1 44 6 42 1 45 7 43 1 46 9 44 1 47 10 45 1 48 11 46 1 49 12 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 16 51 1 54 18 52 1 55 19 53 1 56 21 54 1 57 22 55 1 58 23 56 1 59 23 57 1 60 24 58 1 61 25 59 1 62 26 60 1 63 27 61 1 64 29 62 1 65 30 63 1 66 31 64 1 67 32 65 1 68 33 66 1 69 34 67 1 70 34 68 1 71 34 69 1 72 35 70 1 73 36 71 1 @SUBSTRUCTURE 1 noname 1