@MOLECULE DB01081 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7551 -4.9322 0.3646 O.2 1 noname -0.2503 2 C1 -3.2285 -4.3300 -0.6114 C.2 1 noname 0.1454 3 O2 -3.4425 -4.8101 -1.8697 O.3 1 noname -0.2043 4 C2 -2.3882 -3.1032 -0.4175 C.3 1 noname 0.0836 5 C3 -3.3048 -6.2073 -2.1417 C.3 1 noname 0.0536 6 C4 -1.6411 -2.6978 -1.7083 C.2 1 noname -0.0480 7 C5 -1.2897 -3.4542 0.6561 C.3 1 noname -0.0211 8 C6 -3.4938 -2.0784 0.0796 C.3 1 noname -0.0211 9 C7 -3.5991 -6.4705 -3.6199 C.3 1 noname -0.0409 10 C8 -0.8578 -3.6534 -2.4708 C.2 1 noname -0.0527 11 C9 -1.7868 -1.3683 -2.2672 C.2 1 noname -0.0527 12 C10 -1.5930 -2.9806 2.1028 C.3 1 noname -0.0004 13 C11 -2.9297 -1.0066 1.0565 C.3 1 noname -0.0004 14 C12 -0.3084 -3.3197 -3.7479 C.2 1 noname -0.0594 15 C13 -1.2374 -0.9906 -3.5266 C.2 1 noname -0.0594 16 N1 -2.0271 -1.5370 2.1378 N.3 1 noname -0.3030 17 C14 -0.5057 -1.9910 -4.2427 C.2 1 noname -0.0613 18 C15 -2.7445 -1.2650 3.3931 C.3 1 noname 0.0004 19 C16 -1.8484 -1.1187 4.6423 C.3 1 noname -0.0132 20 C17 -2.4959 -1.0957 6.0740 C.3 1 noname 0.1083 21 C18 -2.8061 0.2637 6.1074 C.1 1 noname 0.0721 22 C19 -1.4798 -1.3741 7.2008 C.2 1 noname -0.0442 23 C20 -3.7062 -2.0524 6.1739 C.2 1 noname -0.0442 24 N2 -3.0578 1.3837 6.1100 N.1 1 noname -0.1902 25 C21 -1.9001 -1.1955 8.5774 C.2 1 noname -0.0502 26 C22 -0.1202 -1.8427 6.9725 C.2 1 noname -0.0502 27 C23 -5.0728 -1.5828 6.3106 C.2 1 noname -0.0502 28 C24 -3.4937 -3.4879 6.1460 C.2 1 noname -0.0502 29 C25 -1.0253 -1.4662 9.6741 C.2 1 noname -0.0587 30 C26 0.7771 -2.1228 8.0476 C.2 1 noname -0.0587 31 C27 -6.1758 -2.4856 6.4333 C.2 1 noname -0.0587 32 C28 -4.5750 -4.4181 6.2684 C.2 1 noname -0.0587 33 C29 0.2947 -1.9290 9.3786 C.2 1 noname -0.0612 34 C30 -5.8950 -3.8875 6.4123 C.2 1 noname -0.0612 35 H1 -2.2548 -6.4387 -1.9622 H 1 noname 0.0570 36 H2 -4.0795 -6.6983 -1.5527 H 1 noname 0.0570 37 H3 -1.2665 -4.5425 0.7111 H 1 noname 0.0294 38 H4 -0.3972 -2.9045 0.3572 H 1 noname 0.0294 39 H5 -3.8232 -1.5289 -0.8022 H 1 noname 0.0294 40 H6 -4.2116 -2.6576 0.6605 H 1 noname 0.0294 41 H7 -3.6344 -7.5454 -3.7975 H 1 noname 0.0254 42 H8 -4.5590 -6.0269 -3.8838 H 1 noname 0.0254 43 H9 -2.8133 -6.0269 -4.2313 H 1 noname 0.0254 44 H10 -0.6766 -4.6517 -2.0723 H 1 noname 0.0625 45 H11 -2.3394 -0.6117 -1.7102 H 1 noname 0.0625 46 H12 -2.4510 -3.5564 2.4498 H 1 noname 0.0431 47 H13 -0.6521 -3.0203 2.6515 H 1 noname 0.0431 48 H14 -2.2951 -0.3534 0.4576 H 1 noname 0.0431 49 H15 -3.7892 -0.5955 1.5860 H 1 noname 0.0431 50 H16 0.2454 -4.0577 -4.3282 H 1 noname 0.0622 51 H17 -1.3705 0.0159 -3.9234 H 1 noname 0.0622 52 H18 -0.0784 -1.7287 -5.2105 H 1 noname 0.0622 53 H19 -3.2161 -0.2951 3.2350 H 1 noname 0.0431 54 H20 -3.3596 -2.1501 3.5552 H 1 noname 0.0431 55 H21 -1.2277 -2.0146 4.6303 H 1 noname 0.0303 56 H22 -1.3900 -0.1365 4.5268 H 1 noname 0.0303 57 H23 -2.9091 -0.8455 8.7953 H 1 noname 0.0626 58 H24 0.2408 -1.9899 5.9546 H 1 noname 0.0626 59 H25 -5.2784 -0.5124 6.3214 H 1 noname 0.0626 60 H26 -2.4843 -3.8821 6.0287 H 1 noname 0.0626 61 H27 -1.3545 -1.3242 10.7035 H 1 noname 0.0622 62 H28 1.7925 -2.4715 7.8593 H 1 noname 0.0622 63 H29 -7.1963 -2.1176 6.5392 H 1 noname 0.0622 64 H30 -4.3993 -5.4937 6.2526 H 1 noname 0.0622 65 H31 0.9668 -2.1448 10.2092 H 1 noname 0.0622 66 H32 -6.7267 -4.5850 6.5108 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 21 24 3 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 25 29 1 31 26 30 2 32 27 31 1 33 28 32 2 34 29 33 2 35 30 33 1 36 31 34 2 37 32 34 1 38 5 35 1 39 5 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 11 45 1 49 12 46 1 50 12 47 1 51 13 48 1 52 13 49 1 53 14 50 1 54 15 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 25 57 1 61 26 58 1 62 27 59 1 63 28 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 32 64 1 68 33 65 1 69 34 66 1 @SUBSTRUCTURE 1 noname 1