@MOLECULE DB03279 81 82 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0096 0.0112 -1.0514 O.3 1 noname -0.3413 2 C1 0.7403 -0.2759 -2.2603 C.3 1 noname 0.1863 3 C2 -0.0035 1.3566 -0.4648 C.3 1 noname 0.1128 4 O2 1.1025 -1.6501 -2.3428 O.3 1 noname -0.3497 5 C3 1.9922 0.6128 -2.4822 C.3 1 noname 0.1334 6 C4 0.4990 2.5598 -1.3347 C.3 1 noname 0.1179 7 C5 -1.3793 1.5828 0.1715 C.3 1 noname 0.0722 8 C6 -0.0710 -2.4496 -2.3452 C.3 1 noname 0.0500 9 O3 2.9830 0.3548 -1.5024 O.3 1 noname -0.3849 10 C7 1.5928 2.1017 -2.3571 C.3 1 noname 0.1138 11 O4 0.9488 3.6713 -0.4680 O.3 1 noname -0.3409 12 O5 -1.6038 0.6030 1.1745 O.3 1 noname -0.3934 13 C8 0.3183 -3.9266 -2.4339 C.3 1 noname -0.0295 14 O6 1.2447 2.6357 -3.6255 O.3 1 noname -0.3873 15 C9 1.3536 4.9118 -1.1339 C.3 1 noname 0.1869 16 C10 -0.9462 -4.7880 -2.4365 C.3 1 noname -0.0511 17 O7 1.1597 6.1305 -0.3216 O.3 1 noname -0.3413 18 C11 2.7781 4.8293 -1.8072 C.3 1 noname 0.1334 19 C12 -0.5569 -6.2650 -2.5252 C.3 1 noname -0.0532 20 C13 2.2919 6.8357 0.2533 C.3 1 noname 0.1124 21 O8 2.9778 3.5259 -2.3343 O.3 1 noname -0.3849 22 C14 3.9066 5.1571 -0.8015 C.3 1 noname 0.1134 23 C15 -1.8214 -7.1264 -2.5278 C.3 1 noname -0.0533 24 C16 3.7023 6.6320 -0.4099 C.3 1 noname 0.1112 25 C17 1.9758 8.3307 0.3305 C.3 1 noname 0.0722 26 O9 5.1667 5.0066 -1.4384 O.3 1 noname -0.3873 27 C18 -1.4321 -8.6034 -2.6164 C.3 1 noname -0.0533 28 O10 4.7161 7.0239 0.5039 O.3 1 noname -0.3874 29 O11 0.8302 8.5307 1.1455 O.3 1 noname -0.3934 30 C19 -2.6965 -9.4648 -2.6191 C.3 1 noname -0.0533 31 C20 -2.3072 -10.9418 -2.7077 C.3 1 noname -0.0533 32 C21 -3.5717 -11.8033 -2.7104 C.3 1 noname -0.0533 33 C22 -3.1824 -13.2802 -2.7990 C.3 1 noname -0.0535 34 C23 -4.4468 -14.1417 -2.8016 C.3 1 noname -0.0561 35 C24 -4.0575 -15.6187 -2.8903 C.3 1 noname -0.0654 36 H1 -0.0034 -0.1051 -3.0387 H 1 noname 0.0951 37 H2 0.7919 1.2806 0.2767 H 1 noname 0.0657 38 H3 2.4656 0.3677 -3.4329 H 1 noname 0.0682 39 H4 -0.3251 2.9950 -1.9000 H 1 noname 0.0661 40 H5 -1.3556 2.5369 0.6980 H 1 noname 0.0591 41 H6 -2.1381 1.3988 -0.5891 H 1 noname 0.0591 42 H7 -0.5394 -2.2815 -1.3755 H 1 noname 0.0567 43 H8 -0.6014 -2.1847 -3.2599 H 1 noname 0.0567 44 H9 2.6011 0.4543 -0.6272 H 1 noname 0.2108 45 H10 2.5296 2.5481 -2.0236 H 1 noname 0.0658 46 H11 -1.5117 1.0053 2.0412 H 1 noname 0.2101 47 H12 0.7974 -4.0681 -3.4026 H 1 noname 0.0290 48 H13 0.8594 -4.1649 -1.5182 H 1 noname 0.0290 49 H14 1.0761 1.9175 -4.2397 H 1 noname 0.2106 50 H15 0.5762 5.0102 -1.8916 H 1 noname 0.0951 51 H16 -1.4254 -4.6465 -1.4678 H 1 noname 0.0267 52 H17 -1.4874 -4.5497 -3.3522 H 1 noname 0.0267 53 H18 2.8502 5.4957 -2.6667 H 1 noname 0.0682 54 H19 -0.0777 -6.4065 -3.4939 H 1 noname 0.0266 55 H20 -0.0157 -6.5033 -1.6095 H 1 noname 0.0266 56 H21 2.3238 6.3446 1.2258 H 1 noname 0.0657 57 H22 3.0736 2.9001 -1.6127 H 1 noname 0.2108 58 H23 3.9559 4.4786 0.0502 H 1 noname 0.0658 59 H24 -2.3005 -6.9849 -1.5590 H 1 noname 0.0266 60 H25 -2.3625 -6.8882 -3.4435 H 1 noname 0.0266 61 H26 3.8432 7.2760 -1.2780 H 1 noname 0.0657 62 H27 2.7951 8.8224 0.8549 H 1 noname 0.0591 63 H28 1.6865 8.6665 -0.6653 H 1 noname 0.0591 64 H29 5.8538 4.9245 -0.7730 H 1 noname 0.2106 65 H30 -0.9529 -8.7449 -3.5852 H 1 noname 0.0266 66 H31 -0.8909 -8.8417 -1.7008 H 1 noname 0.0266 67 H32 4.4013 6.9022 1.4026 H 1 noname 0.2106 68 H33 1.0838 8.4864 2.0703 H 1 noname 0.2101 69 H34 -3.1757 -9.3233 -1.6503 H 1 noname 0.0266 70 H35 -3.2377 -9.2266 -3.5348 H 1 noname 0.0266 71 H36 -1.8280 -11.0833 -3.6765 H 1 noname 0.0266 72 H37 -1.7661 -11.1801 -1.7920 H 1 noname 0.0266 73 H38 -4.0508 -11.6617 -1.7416 H 1 noname 0.0266 74 H39 -4.1128 -11.5650 -3.6260 H 1 noname 0.0266 75 H40 -2.7032 -13.4218 -3.7678 H 1 noname 0.0266 76 H41 -2.6412 -13.5185 -1.8833 H 1 noname 0.0266 77 H42 -4.9260 -14.0002 -1.8329 H 1 noname 0.0264 78 H43 -4.9880 -13.9034 -3.7173 H 1 noname 0.0264 79 H44 -3.9499 -16.0270 -1.8854 H 1 noname 0.0230 80 H45 -4.8332 -16.1674 -3.4243 H 1 noname 0.0230 81 H46 -3.1121 -15.7138 -3.4243 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 10 14 1 15 15 11 1 16 13 16 1 17 15 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 20 24 1 25 20 25 1 26 22 26 1 27 22 24 1 28 23 27 1 29 24 28 1 30 25 29 1 31 27 30 1 32 30 31 1 33 31 32 1 34 32 33 1 35 33 34 1 36 34 35 1 37 2 36 1 38 3 37 1 39 5 38 1 40 6 39 1 41 7 40 1 42 7 41 1 43 8 42 1 44 8 43 1 45 9 44 1 46 10 45 1 47 12 46 1 48 13 47 1 49 13 48 1 50 14 49 1 51 15 50 1 52 16 51 1 53 16 52 1 54 18 53 1 55 19 54 1 56 19 55 1 57 20 56 1 58 21 57 1 59 22 58 1 60 23 59 1 61 23 60 1 62 24 61 1 63 25 62 1 64 25 63 1 65 26 64 1 66 27 65 1 67 27 66 1 68 28 67 1 69 29 68 1 70 30 69 1 71 30 70 1 72 31 71 1 73 31 72 1 74 32 73 1 75 32 74 1 76 33 75 1 77 33 76 1 78 34 77 1 79 34 78 1 80 35 79 1 81 35 80 1 82 35 81 1 @SUBSTRUCTURE 1 noname 1