@MOLECULE DB04226 89 92 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0157 4.1780 3.0277 O.3 1 noname -0.3413 2 C1 -4.7513 2.8609 2.4902 C.3 1 noname 0.1869 3 C2 -4.6786 5.3299 2.2001 C.3 1 noname 0.1128 4 O2 -5.0334 1.7620 3.3342 O.3 1 noname -0.3409 5 C3 -3.3017 2.7342 2.0140 C.3 1 noname 0.1334 6 C4 -3.7469 5.1284 0.9527 C.3 1 noname 0.1179 7 C5 -5.9443 6.1543 1.8801 C.3 1 noname 0.0722 8 C6 -6.4104 1.3439 3.3587 C.3 1 noname 0.1179 9 O3 -2.3976 3.2077 3.0159 O.3 1 noname -0.3849 10 C7 -3.2200 3.6743 0.7936 C.3 1 noname 0.1138 11 O4 -2.6126 6.0186 1.0539 O.3 1 noname -0.3409 12 O5 -6.8749 5.3407 1.1813 O.3 1 noname -0.3934 13 C8 -6.9893 0.9150 1.9620 C.3 1 noname 0.1138 14 C9 -6.4049 0.1963 4.4058 C.3 1 noname 0.1128 15 O6 -3.5826 3.0946 -0.4299 O.3 1 noname -0.3873 16 C10 -1.8459 6.1431 -0.1627 C.3 1 noname 0.1867 17 O7 -7.5655 2.0664 1.3569 O.3 1 noname -0.3873 18 C11 -8.0576 -0.2033 1.9793 C.3 1 noname 0.1332 19 O8 -6.5553 -1.1305 3.8297 O.3 1 noname -0.3415 20 C12 -7.3793 0.5021 5.5569 C.3 1 noname 0.0722 21 O9 -1.7124 7.5782 -0.3269 O.3 1 noname -0.3450 22 C13 -0.4874 5.3639 -0.1461 C.3 1 noname 0.1323 23 O10 -8.3342 -0.6129 0.6428 O.3 1 noname -0.3849 24 C14 -7.6463 -1.3940 2.8997 C.3 1 noname 0.1838 25 O11 -7.3519 -0.5629 6.4958 O.3 1 noname -0.3934 26 C15 -0.4180 8.2104 -0.6197 C.3 1 noname 0.0760 27 O12 -0.4771 3.9694 0.1155 O.3 1 noname -0.3849 28 C16 0.4991 6.1964 0.7072 C.3 1 noname 0.1028 29 O13 -7.2610 -2.5341 2.1418 O.3 1 noname -0.3656 30 C17 0.8534 7.4477 -0.1178 C.3 1 noname 0.0624 31 C18 -0.3419 8.3675 -2.1514 C.3 1 noname -0.0369 32 O14 1.6490 5.4388 1.0777 O.3 1 noname -0.3884 33 N1 1.8383 8.2605 0.6655 N.3 1 noname -0.3037 34 C19 2.7714 9.2246 0.0179 C.3 1 noname 0.0364 35 C20 3.5363 8.6019 -1.2087 C.3 1 noname 0.0978 36 C21 3.7094 9.7653 1.1580 C.3 1 noname -0.0275 37 O15 3.6609 7.1991 -1.0263 O.3 1 noname -0.3886 38 C22 4.9223 9.2057 -1.5139 C.3 1 noname 0.1077 39 C23 5.2212 9.3470 1.1475 C.3 1 noname 0.0122 40 O16 4.7665 10.5406 -1.9723 O.3 1 noname -0.3875 41 C24 5.8610 9.1900 -0.2657 C.3 1 noname 0.0876 42 C25 6.0341 10.3516 1.9666 C.3 1 noname 0.0486 43 O17 6.6660 8.0205 -0.2935 O.3 1 noname -0.3898 44 O18 5.5569 10.3683 3.3039 O.3 1 noname -0.3958 45 H1 -5.5191 2.7830 1.7204 H 1 noname 0.0951 46 H2 -4.0313 5.8400 2.9136 H 1 noname 0.0657 47 H3 -2.9914 1.7037 1.8415 H 1 noname 0.0682 48 H4 -4.2985 5.4024 0.0534 H 1 noname 0.0661 49 H5 -6.4327 6.4072 2.8212 H 1 noname 0.0591 50 H6 -5.6688 6.9429 1.1799 H 1 noname 0.0591 51 H7 -7.0108 2.2097 3.6382 H 1 noname 0.0661 52 H8 -2.7571 3.0195 3.8860 H 1 noname 0.2108 53 H9 -2.1461 3.7468 0.6213 H 1 noname 0.0658 54 H10 -7.4200 4.8642 1.8118 H 1 noname 0.2101 55 H11 -6.1686 0.5590 1.3391 H 1 noname 0.0658 56 H12 -5.4044 0.0842 4.8236 H 1 noname 0.0657 57 H13 -3.5590 2.1382 -0.3504 H 1 noname 0.2106 58 H14 -2.4118 5.7283 -0.9968 H 1 noname 0.0951 59 H15 -7.8674 2.6697 2.0399 H 1 noname 0.2106 60 H16 -9.0172 0.1813 2.3250 H 1 noname 0.0682 61 H17 -7.0051 1.3724 6.0961 H 1 noname 0.0591 62 H18 -8.3916 0.5051 5.1529 H 1 noname 0.0591 63 H19 -0.1522 5.1628 -1.1636 H 1 noname 0.0682 64 H20 -8.3436 -1.5718 0.5974 H 1 noname 0.2108 65 H21 -8.5132 -1.6498 3.5089 H 1 noname 0.0949 66 H22 -7.3611 -0.2046 7.3864 H 1 noname 0.2101 67 H23 -0.4581 9.1463 -0.0624 H 1 noname 0.0618 68 H24 -0.4760 3.8217 1.0640 H 1 noname 0.2108 69 H25 0.1090 6.4517 1.6925 H 1 noname 0.0647 70 H26 -7.0199 -3.2476 2.7372 H 1 noname 0.2134 71 H27 1.3830 7.1797 -1.0320 H 1 noname 0.0520 72 H28 -0.3188 7.3822 -2.6170 H 1 noname 0.0257 73 H29 -1.2154 8.9156 -2.5042 H 1 noname 0.0257 74 H30 0.5623 8.9156 -2.4159 H 1 noname 0.0257 75 H31 1.7107 5.3982 2.0349 H 1 noname 0.2106 76 H32 1.8746 8.1544 1.6693 H 1 noname 0.1230 77 H33 2.1784 10.0305 -0.4145 H 1 noname 0.0492 78 H34 2.9315 8.7448 -2.1042 H 1 noname 0.0645 79 H35 3.7199 10.8467 1.0217 H 1 noname 0.0288 80 H36 3.3091 9.3356 2.0763 H 1 noname 0.0288 81 H37 3.6787 6.9988 -0.0876 H 1 noname 0.2106 82 H38 5.3786 8.6643 -2.3426 H 1 noname 0.0655 83 H39 5.2674 8.3580 1.6034 H 1 noname 0.0354 84 H40 4.6976 11.1316 -1.2189 H 1 noname 0.2106 85 H41 6.5254 10.0460 -0.3834 H 1 noname 0.0632 86 H42 7.0591 9.9863 2.0281 H 1 noname 0.0567 87 H43 5.8334 11.3484 1.5738 H 1 noname 0.0567 88 H44 6.8575 7.7424 0.6052 H 1 noname 0.2105 89 H45 5.4458 9.4670 3.6153 H 1 noname 0.2100 @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 8 4 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 8 14 1 15 10 15 1 16 16 11 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 21 1 22 16 22 1 23 18 23 1 24 18 24 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 28 32 1 34 28 30 1 35 30 33 1 36 34 33 1 37 34 35 1 38 34 36 1 39 35 37 1 40 35 38 1 41 36 39 1 42 38 40 1 43 38 41 1 44 39 42 1 45 39 41 1 46 41 43 1 47 42 44 1 48 2 45 1 49 3 46 1 50 5 47 1 51 6 48 1 52 7 49 1 53 7 50 1 54 8 51 1 55 9 52 1 56 10 53 1 57 12 54 1 58 13 55 1 59 14 56 1 60 15 57 1 61 16 58 1 62 17 59 1 63 18 60 1 64 20 61 1 65 20 62 1 66 22 63 1 67 23 64 1 68 24 65 1 69 25 66 1 70 26 67 1 71 27 68 1 72 28 69 1 73 29 70 1 74 30 71 1 75 31 72 1 76 31 73 1 77 31 74 1 78 32 75 1 79 33 76 1 80 34 77 1 81 35 78 1 82 36 79 1 83 36 80 1 84 37 81 1 85 38 82 1 86 39 83 1 87 40 84 1 88 41 85 1 89 42 86 1 90 42 87 1 91 43 88 1 92 44 89 1 @SUBSTRUCTURE 1 noname 1