@MOLECULE DB03010 76 78 1 SMALL USER_CHARGES @ATOM 1 S1 2.1707 -6.0585 -1.8444 S.3 1 noname -0.2135 2 C1 2.3393 -5.2554 -0.2649 C.2 1 noname 0.0680 3 C2 0.5796 -5.5136 -2.3819 C.2 1 noname 0.0297 4 N1 1.2021 -4.5109 -0.2867 N.2 1 noname -0.2222 5 C3 3.3843 -5.3636 0.7490 C.3 1 noname 0.0573 6 C4 0.3408 -4.5854 -1.3503 C.2 1 noname 0.0409 7 C5 -0.6747 -3.6887 -1.5008 C.2 1 noname -0.0027 8 C6 -1.0287 -2.7517 -0.6158 C.2 1 noname -0.0320 9 C7 -1.9202 -1.6454 -0.9568 C.3 1 noname 0.0910 10 C8 -0.5152 -2.8352 0.7162 C.3 1 noname -0.0410 11 O1 -3.2046 -1.7652 -0.3226 O.3 1 noname -0.2008 12 C9 -1.2526 -0.3607 -0.3915 C.3 1 noname 0.0072 13 C10 -4.2082 -1.4260 -1.2799 C.2 1 noname 0.1434 14 C11 0.0433 0.2354 -1.0211 C.3 1 noname 0.0900 15 O2 -4.0229 -1.3950 -2.5156 O.2 1 noname -0.2528 16 C12 -5.5476 -1.1034 -0.5939 C.3 1 noname 0.0607 17 O3 1.0690 0.2348 -0.0145 O.3 1 noname -0.3661 18 C13 0.6490 1.5340 -0.4515 C.3 1 noname 0.0922 19 C14 -6.3521 0.1072 -1.1598 C.3 1 noname 0.0754 20 C15 -0.2050 2.3113 0.5844 C.3 1 noname -0.0215 21 C16 1.5071 2.2451 -1.5145 C.3 1 noname -0.0332 22 O4 -5.8172 0.7128 -2.3468 O.3 1 noname -0.3914 23 C17 -6.7931 1.1332 -0.0780 C.3 1 noname 0.0501 24 C18 -0.1437 3.7548 1.1274 C.3 1 noname -0.0501 25 C19 -5.6978 1.6574 0.8869 C.2 1 noname 0.1423 26 C20 -7.9522 0.5517 0.7339 C.3 1 noname -0.0504 27 C21 -7.2630 2.3352 -0.8999 C.3 1 noname -0.0504 28 C22 -1.3400 3.9448 2.1169 C.3 1 noname -0.0481 29 O5 -5.3825 0.9835 1.8913 O.2 1 noname -0.2946 30 C23 -4.9865 3.0183 0.6143 C.3 1 noname 0.0417 31 C24 -2.7650 4.1823 1.5290 C.3 1 noname -0.0174 32 C25 -3.5643 2.8679 1.2176 C.3 1 noname 0.0661 33 C26 -4.9802 3.6655 -0.8117 C.3 1 noname -0.0530 34 C27 -3.5134 5.0817 2.5364 C.3 1 noname -0.0600 35 O6 -2.9129 2.0031 0.2923 O.3 1 noname -0.3920 36 H1 -0.1201 -5.7120 -3.1938 H 1 noname 0.0762 37 H2 2.9345 -5.3170 1.7408 H 1 noname 0.0304 38 H3 3.9076 -6.3125 0.6315 H 1 noname 0.0304 39 H4 4.0909 -4.5421 0.6315 H 1 noname 0.0304 40 H5 -1.2611 -3.7244 -2.4190 H 1 noname 0.0645 41 H6 -2.1113 -1.6862 -2.0292 H 1 noname 0.0659 42 H7 -0.4063 -3.8823 0.9986 H 1 noname 0.0277 43 H8 0.4565 -2.3434 0.7625 H 1 noname 0.0277 44 H9 -1.2043 -2.3434 1.4028 H 1 noname 0.0277 45 H10 -2.0035 0.4150 -0.5421 H 1 noname 0.0324 46 H11 -0.9538 -0.6412 0.6185 H 1 noname 0.0324 47 H12 -0.1129 -0.0917 -2.0490 H 1 noname 0.0634 48 H13 -6.1729 -1.9779 -0.7738 H 1 noname 0.0399 49 H14 -5.2809 -0.8245 0.4255 H 1 noname 0.0399 50 H15 -7.2472 -0.3122 -1.6191 H 1 noname 0.0615 51 H16 -1.1873 2.3013 0.1120 H 1 noname 0.0297 52 H17 -0.0307 1.7331 1.4918 H 1 noname 0.0297 53 H18 2.2557 2.8655 -1.0217 H 1 noname 0.0260 54 H19 2.0043 1.5013 -2.1371 H 1 noname 0.0260 55 H20 0.8686 2.8719 -2.1371 H 1 noname 0.0260 56 H21 -5.5412 0.0271 -2.9593 H 1 noname 0.2104 57 H22 0.7749 3.8363 1.7085 H 1 noname 0.0268 58 H23 -0.3136 4.4197 0.2805 H 1 noname 0.0268 59 H24 -7.7401 0.6582 1.7977 H 1 noname 0.0241 60 H25 -8.8703 1.0869 0.4912 H 1 noname 0.0241 61 H26 -8.0722 -0.5041 0.4912 H 1 noname 0.0241 62 H27 -7.5756 3.1347 -0.2283 H 1 noname 0.0241 63 H28 -6.4452 2.6876 -1.5285 H 1 noname 0.0241 64 H29 -8.1030 2.0394 -1.5285 H 1 noname 0.0241 65 H30 -1.4146 2.9971 2.6502 H 1 noname 0.0270 66 H31 -1.1090 4.8601 2.6619 H 1 noname 0.0270 67 H32 -5.6117 3.7715 1.0939 H 1 noname 0.0407 68 H33 -2.6724 4.6742 0.5608 H 1 noname 0.0326 69 H34 -3.5873 2.3862 2.1951 H 1 noname 0.0610 70 H35 -4.9768 2.8798 -1.5673 H 1 noname 0.0238 71 H36 -5.8696 4.2835 -0.9342 H 1 noname 0.0238 72 H37 -4.0897 4.2835 -0.9263 H 1 noname 0.0238 73 H38 -3.2607 4.7780 3.5522 H 1 noname 0.0234 74 H39 -3.2198 6.1203 2.3840 H 1 noname 0.0234 75 H40 -4.5880 4.9818 2.3840 H 1 noname 0.0234 76 H41 -2.4128 1.3391 0.7724 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 6 7 1 8 7 8 2 9 9 8 1 10 8 10 1 11 9 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 14 18 1 19 16 19 1 20 18 17 1 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 23 25 1 27 23 26 1 28 23 27 1 29 24 28 1 30 25 29 2 31 25 30 1 32 28 31 1 33 30 32 1 34 30 33 1 35 31 34 1 36 31 32 1 37 32 35 1 38 3 36 1 39 5 37 1 40 5 38 1 41 5 39 1 42 7 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 10 44 1 47 12 45 1 48 12 46 1 49 14 47 1 50 16 48 1 51 16 49 1 52 19 50 1 53 20 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 21 55 1 58 22 56 1 59 24 57 1 60 24 58 1 61 26 59 1 62 26 60 1 63 26 61 1 64 27 62 1 65 27 63 1 66 27 64 1 67 28 65 1 68 28 66 1 69 30 67 1 70 31 68 1 71 32 69 1 72 33 70 1 73 33 71 1 74 33 72 1 75 34 73 1 76 34 74 1 77 34 75 1 78 35 76 1 @SUBSTRUCTURE 1 noname 1