@MOLECULE DB04540 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 1.3671 -2.6609 -0.3743 O.3 1 noname -0.3927 2 C1 0.9240 -1.3795 0.0506 C.3 1 noname 0.0579 3 C2 1.5251 -0.3741 -0.9626 C.3 1 noname -0.0052 4 C3 -0.6248 -1.4167 0.0497 C.3 1 noname -0.0258 5 C4 0.8530 0.9272 -0.9651 C.2 1 noname -0.0720 6 C5 -1.2890 -0.0131 0.0488 C.3 1 noname -0.0414 7 C6 1.6909 1.9695 -1.0344 C.2 1 noname -0.0777 8 C7 -0.6392 1.0535 -0.9052 C.3 1 noname -0.0083 9 C8 1.3121 3.3588 -1.0227 C.3 1 noname -0.0313 10 C9 -1.0645 2.4388 -0.2958 C.3 1 noname -0.0288 11 C10 -1.2032 0.9206 -2.3437 C.3 1 noname -0.0556 12 C11 -0.1575 3.6815 -0.6320 C.3 1 noname -0.0309 13 C12 -2.5714 2.8848 -0.1888 C.3 1 noname -0.0488 14 C13 -0.2225 4.5459 0.6673 C.3 1 noname -0.0323 15 C14 -2.7377 3.9212 0.9725 C.3 1 noname -0.0470 16 C15 -1.6384 5.0317 1.0498 C.3 1 noname -0.0263 17 C16 0.5181 5.8773 0.8517 C.3 1 noname -0.0493 18 C17 -1.2433 5.4182 2.4846 C.3 1 noname -0.0331 19 C18 -1.9472 6.2361 0.1582 C.3 1 noname -0.0591 20 C19 0.0694 6.2139 2.2903 C.3 1 noname -0.0493 21 C20 -2.3133 6.3367 3.0784 C.3 1 noname -0.0409 22 C21 -1.9201 6.7213 4.5061 C.3 1 noname -0.0504 23 C22 -3.6578 5.6068 3.0987 C.3 1 noname -0.0622 24 C23 -2.9900 7.6397 5.0999 C.3 1 noname -0.0528 25 C24 -2.5968 8.0243 6.5276 C.3 1 noname -0.0509 26 C25 -3.6668 8.9428 7.1214 C.3 1 noname -0.0471 27 C26 -3.2736 9.3274 8.5491 C.3 1 noname -0.0628 28 C27 -5.0113 8.2129 7.1417 C.3 1 noname -0.0628 29 H1 1.5553 -3.2053 0.3937 H 1 noname 0.2104 30 H2 1.2773 -1.1602 1.0582 H 1 noname 0.0603 31 H3 2.5425 -0.1619 -0.6340 H 1 noname 0.0339 32 H4 1.3476 -0.7816 -1.9579 H 1 noname 0.0339 33 H5 -0.9094 -1.8815 -0.8943 H 1 noname 0.0293 34 H6 -0.9106 -1.8809 0.9936 H 1 noname 0.0293 35 H7 -2.2964 -0.1750 -0.3346 H 1 noname 0.0276 36 H8 -1.1454 0.3704 1.0590 H 1 noname 0.0276 37 H9 2.7370 1.6711 -1.1042 H 1 noname 0.0575 38 H10 1.9449 3.7903 -0.2472 H 1 noname 0.0313 39 H11 1.4356 3.6668 -2.0609 H 1 noname 0.0313 40 H12 -0.8552 2.0747 0.7100 H 1 noname 0.0314 41 H13 -1.3032 -0.1344 -2.5987 H 1 noname 0.0239 42 H14 -2.1800 1.4014 -2.3968 H 1 noname 0.0239 43 H15 -0.5229 1.4014 -3.0466 H 1 noname 0.0239 44 H16 -0.5160 4.1867 -1.5288 H 1 noname 0.0312 45 H17 -2.8106 3.4115 -1.1126 H 1 noname 0.0270 46 H18 -3.1419 2.0015 0.0984 H 1 noname 0.0270 47 H19 0.2709 3.7752 1.2595 H 1 noname 0.0311 48 H20 -3.6681 4.4481 0.7608 H 1 noname 0.0272 49 H21 -2.6343 3.3459 1.8925 H 1 noname 0.0272 50 H22 1.5911 5.6857 0.8506 H 1 noname 0.0270 51 H23 0.0951 6.6125 0.1672 H 1 noname 0.0270 52 H24 -1.1450 4.5622 3.1522 H 1 noname 0.0311 53 H25 -2.1693 7.1022 0.7815 H 1 noname 0.0236 54 H26 -1.0841 6.4531 -0.4711 H 1 noname 0.0236 55 H27 -2.8083 6.0110 -0.4711 H 1 noname 0.0236 56 H28 0.8123 5.8049 2.9750 H 1 noname 0.0270 57 H29 -0.1756 7.2755 2.3228 H 1 noname 0.0270 58 H30 -2.3978 7.2370 2.4698 H 1 noname 0.0303 59 H31 -1.9319 5.8034 5.0938 H 1 noname 0.0269 60 H32 -1.0055 7.3098 4.4329 H 1 noname 0.0269 61 H33 -3.9651 5.4400 4.1311 H 1 noname 0.0233 62 H34 -4.4077 6.2124 2.5898 H 1 noname 0.0233 63 H35 -3.5585 4.6480 2.5898 H 1 noname 0.0233 64 H36 -2.9782 8.5576 4.5122 H 1 noname 0.0267 65 H37 -3.9046 7.0512 5.1731 H 1 noname 0.0267 66 H38 -2.6087 7.1064 7.1153 H 1 noname 0.0269 67 H39 -1.6823 8.6129 6.4544 H 1 noname 0.0269 68 H40 -3.7513 9.8431 6.5128 H 1 noname 0.0297 69 H41 -3.1117 8.4240 9.1372 H 1 noname 0.0233 70 H42 -2.3565 9.9160 8.5273 H 1 noname 0.0233 71 H43 -4.0726 9.9160 8.9999 H 1 noname 0.0233 72 H44 -5.3186 8.0461 8.1741 H 1 noname 0.0233 73 H45 -5.7612 8.8185 6.6328 H 1 noname 0.0233 74 H46 -4.9120 7.2541 6.6328 H 1 noname 0.0233 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 12 9 1 13 10 13 1 14 10 12 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 21 22 1 26 21 23 1 27 22 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 1 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 22 59 1 63 22 60 1 64 23 61 1 65 23 62 1 66 23 63 1 67 24 64 1 68 24 65 1 69 25 66 1 70 25 67 1 71 26 68 1 72 27 69 1 73 27 70 1 74 27 71 1 75 28 72 1 76 28 73 1 77 28 74 1 @SUBSTRUCTURE 1 noname 1