@MOLECULE DB00910 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 -10.9649 11.6256 -7.3281 O.3 1 noname -0.3897 2 C1 -9.6750 11.2369 -6.8793 C.3 1 noname 0.0652 3 C2 -9.0361 10.3039 -7.9099 C.3 1 noname 0.0023 4 C3 -8.7998 12.4797 -6.7048 C.3 1 noname -0.0358 5 C4 -9.7991 10.5084 -5.5396 C.3 1 noname -0.0358 6 C5 -9.8541 9.1423 -8.0730 C.2 1 noname -0.0834 7 C6 -7.6462 9.8851 -7.4264 C.3 1 noname -0.0563 8 C7 -9.4914 8.1879 -8.9253 C.2 1 noname -0.0841 9 C8 -10.3665 6.9451 -9.0998 C.3 1 noname -0.0228 10 C9 -9.5511 5.6840 -8.7285 C.3 1 noname -0.0293 11 C10 -10.7958 6.8516 -10.4606 C.3 1 noname -0.0587 12 C11 -10.1678 4.2397 -8.8024 C.3 1 noname -0.0226 13 C12 -9.0235 5.8990 -7.3035 C.3 1 noname -0.0487 14 C13 -9.7941 3.6900 -7.3793 C.3 1 noname -0.0143 15 C14 -9.4924 3.4708 -9.9964 C.3 1 noname -0.0467 16 C15 -11.7188 4.0957 -8.9432 C.3 1 noname -0.0588 17 C16 -8.6000 4.5060 -6.8555 C.3 1 noname -0.0458 18 C17 -9.6317 2.2479 -7.3418 C.2 1 noname -0.0652 19 C18 -9.3707 1.9252 -9.8074 C.3 1 noname -0.0490 20 C19 -10.3843 1.6339 -6.4183 C.2 1 noname -0.0640 21 C20 -8.8511 1.5698 -8.3890 C.3 1 noname -0.0314 22 C21 -10.6027 0.3135 -6.2624 C.2 1 noname -0.0637 23 C22 -11.1139 -0.3373 -5.2176 C.2 1 noname -0.0643 24 C23 -11.5036 0.2720 -3.9402 C.3 1 noname -0.0053 25 C24 -11.2663 -1.7714 -5.4546 C.3 1 noname -0.0053 26 C25 -10.9206 -0.5063 -2.7171 C.3 1 noname 0.0603 27 C26 -11.3475 -2.6978 -4.2051 C.3 1 noname 0.0603 28 O2 -11.6732 -0.1931 -1.5544 O.3 1 noname -0.3926 29 C27 -10.8306 -2.0651 -2.8780 C.3 1 noname -0.0002 30 O3 -10.6407 -3.9022 -4.4621 O.3 1 noname -0.3926 31 H1 -11.5295 11.7956 -6.5705 H 1 noname 0.2108 32 H2 -8.9874 10.7744 -8.8919 H 1 noname 0.0372 33 H3 -8.6595 12.6790 -5.6424 H 1 noname 0.0260 34 H4 -7.8306 12.3104 -7.1739 H 1 noname 0.0260 35 H5 -9.2860 13.3352 -7.1739 H 1 noname 0.0260 36 H6 -9.7835 9.4317 -5.7087 H 1 noname 0.0260 37 H7 -8.9650 10.7873 -4.8957 H 1 noname 0.0260 38 H8 -10.7374 10.7873 -5.0600 H 1 noname 0.0260 39 H9 -10.7848 8.9790 -7.5296 H 1 noname 0.0576 40 H10 -7.6272 9.8794 -6.3366 H 1 noname 0.0237 41 H11 -7.4174 8.8867 -7.7990 H 1 noname 0.0237 42 H12 -6.9040 10.5910 -7.7990 H 1 noname 0.0237 43 H13 -8.5547 8.4061 -9.4383 H 1 noname 0.0575 44 H14 -11.2795 7.0260 -8.5098 H 1 noname 0.0346 45 H15 -8.8121 5.6580 -9.5293 H 1 noname 0.0314 46 H16 -10.8846 5.8024 -10.7423 H 1 noname 0.0236 47 H17 -11.7637 7.3406 -10.5707 H 1 noname 0.0236 48 H18 -10.0662 7.3406 -11.1062 H 1 noname 0.0236 49 H19 -8.1275 6.5168 -7.3646 H 1 noname 0.0270 50 H20 -9.8592 6.2113 -6.6773 H 1 noname 0.0270 51 H21 -10.6123 3.7536 -6.6619 H 1 noname 0.0354 52 H22 -10.1583 3.6069 -10.8486 H 1 noname 0.0272 53 H23 -8.4674 3.8387 -10.0414 H 1 noname 0.0272 54 H24 -12.1712 4.0538 -7.9524 H 1 noname 0.0236 55 H25 -12.1153 4.9527 -9.4876 H 1 noname 0.0236 56 H26 -11.9508 3.1804 -9.4876 H 1 noname 0.0236 57 H27 -7.7056 4.2186 -7.4083 H 1 noname 0.0273 58 H28 -8.6009 4.4746 -5.7659 H 1 noname 0.0273 59 H29 -10.3825 1.5249 -9.8712 H 1 noname 0.0270 60 H30 -8.6057 1.5872 -10.5064 H 1 noname 0.0270 61 H31 -10.8813 2.2908 -5.7045 H 1 noname 0.0622 62 H32 -7.8419 1.9726 -8.3034 H 1 noname 0.0312 63 H33 -9.0277 0.5050 -8.2369 H 1 noname 0.0312 64 H34 -10.3252 -0.3207 -7.1043 H 1 noname 0.0622 65 H35 -11.0440 1.2604 -3.9458 H 1 noname 0.0339 66 H36 -12.5886 0.1758 -3.8997 H 1 noname 0.0339 67 H37 -12.2297 -1.8496 -5.9583 H 1 noname 0.0339 68 H38 -10.3521 -2.0452 -5.9813 H 1 noname 0.0339 69 H39 -9.9139 -0.1285 -2.5382 H 1 noname 0.0604 70 H40 -12.3903 -2.9810 -4.0618 H 1 noname 0.0604 71 H41 -11.9513 -1.0054 -1.1248 H 1 noname 0.2104 72 H42 -9.7643 -2.2904 -2.8603 H 1 noname 0.0319 73 H43 -11.4855 -2.4677 -2.1053 H 1 noname 0.0319 74 H44 -10.3985 -4.3149 -3.6299 H 1 noname 0.2104 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 6 8 2 8 8 9 1 9 9 10 1 10 9 11 1 11 10 12 1 12 10 13 1 13 12 14 1 14 12 15 1 15 12 16 1 16 13 17 1 17 14 18 1 18 14 17 1 19 15 19 1 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 22 23 2 25 23 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 28 1 30 26 29 1 31 27 30 1 32 27 29 1 33 1 31 1 34 3 32 1 35 4 33 1 36 4 34 1 37 4 35 1 38 5 36 1 39 5 37 1 40 5 38 1 41 6 39 1 42 7 40 1 43 7 41 1 44 7 42 1 45 8 43 1 46 9 44 1 47 10 45 1 48 11 46 1 49 11 47 1 50 11 48 1 51 13 49 1 52 13 50 1 53 14 51 1 54 15 52 1 55 15 53 1 56 16 54 1 57 16 55 1 58 16 56 1 59 17 57 1 60 17 58 1 61 19 59 1 62 19 60 1 63 20 61 1 64 21 62 1 65 21 63 1 66 22 64 1 67 24 65 1 68 24 66 1 69 25 67 1 70 25 68 1 71 26 69 1 72 27 70 1 73 28 71 1 74 29 72 1 75 29 73 1 76 30 74 1 @SUBSTRUCTURE 1 noname 1