@MOLECULE DB01991 71 71 1 SMALL USER_CHARGES @ATOM 1 O1 0.1288 -1.9471 -1.9405 O.2 1 noname -0.2538 2 C1 0.2376 -1.5743 -0.7610 C.2 1 noname 0.1417 3 O2 0.5962 -0.2713 -0.5681 O.3 1 noname -0.2024 4 C2 0.0593 -2.5931 0.3123 C.3 1 noname 0.0337 5 C3 0.6498 0.4111 0.6884 C.3 1 noname 0.1012 6 C4 -1.3846 -2.9692 0.6841 C.3 1 noname -0.0439 7 C5 2.1206 0.7571 1.1065 C.3 1 noname 0.1096 8 C6 -0.4554 1.5271 0.7999 C.3 1 noname 0.0195 9 C7 -1.3677 -4.0206 1.7955 C.3 1 noname -0.0528 10 O3 2.6408 -0.3337 1.8759 O.3 1 noname -0.3875 11 C8 2.1697 2.0958 1.9044 C.3 1 noname 0.1090 12 C9 0.2012 2.9030 0.5270 C.3 1 noname 0.0532 13 C10 -1.1445 1.4193 2.1917 C.3 1 noname 0.0218 14 C11 -2.8044 -4.3949 2.1654 C.3 1 noname -0.0533 15 O4 1.3535 3.1917 1.3805 O.3 1 noname -0.3725 16 C12 3.6079 2.6128 2.0085 C.3 1 noname 0.0721 17 C13 -2.1031 0.3460 2.3593 C.2 1 noname 0.0668 18 C14 -2.7875 -5.4463 3.2767 C.3 1 noname -0.0533 19 O5 3.6214 3.8306 2.7388 O.3 1 noname -0.3934 20 O6 -2.3944 -0.0494 3.5751 O.3 1 noname -0.2523 21 N1 -2.6145 -0.2988 1.3906 N.2 1 noname -0.1753 22 C15 -4.2242 -5.8206 3.6466 C.3 1 noname -0.0533 23 O7 -3.4464 -1.2247 1.6161 O.3 1 noname -0.2006 24 C16 -4.2073 -6.8720 4.7580 C.3 1 noname -0.0533 25 C17 -5.6439 -7.2462 5.1279 C.3 1 noname -0.0533 26 C18 -5.6270 -8.2977 6.2392 C.3 1 noname -0.0533 27 C19 -7.0637 -8.6719 6.6092 C.3 1 noname -0.0533 28 C20 -7.0468 -9.7233 7.7205 C.3 1 noname -0.0535 29 C21 -8.4834 -10.0976 8.0904 C.3 1 noname -0.0561 30 C22 -8.4665 -11.1490 9.2018 C.3 1 noname -0.0654 31 H1 0.5065 -3.4999 -0.0950 H 1 noname 0.0372 32 H2 0.4834 -2.1287 1.2026 H 1 noname 0.0372 33 H3 0.3434 -0.3539 1.4019 H 1 noname 0.0642 34 H4 -1.8457 -2.0758 1.1053 H 1 noname 0.0272 35 H5 -1.8226 -3.4470 -0.1923 H 1 noname 0.0272 36 H6 2.7919 0.8302 0.2508 H 1 noname 0.0656 37 H7 -1.2457 1.4151 0.0576 H 1 noname 0.0359 38 H8 -0.9078 -4.9151 1.3754 H 1 noname 0.0267 39 H9 -0.9309 -3.5440 2.6730 H 1 noname 0.0267 40 H10 2.5477 -0.1386 2.8112 H 1 noname 0.2106 41 H11 1.7151 1.8781 2.8709 H 1 noname 0.0655 42 H12 0.6082 2.8648 -0.4835 H 1 noname 0.0570 43 H13 -0.5348 3.6628 0.7897 H 1 noname 0.0570 44 H14 -0.3609 1.1814 2.9112 H 1 noname 0.0359 45 H15 -1.7423 2.3222 2.3157 H 1 noname 0.0359 46 H16 -3.2644 -3.5004 2.5854 H 1 noname 0.0266 47 H17 -3.2413 -4.8716 1.2878 H 1 noname 0.0266 48 H18 4.1783 1.9063 2.6114 H 1 noname 0.0591 49 H19 3.9473 2.8719 1.0056 H 1 noname 0.0591 50 H20 -2.3275 -6.3408 2.8567 H 1 noname 0.0266 51 H21 -2.3506 -4.9696 4.1542 H 1 noname 0.0266 52 H22 3.6193 3.6395 3.6796 H 1 noname 0.2101 53 H23 -2.4019 -1.0088 3.6065 H 1 noname 0.2196 54 H24 -4.6841 -4.9261 4.0667 H 1 noname 0.0266 55 H25 -4.6610 -6.2972 2.7691 H 1 noname 0.0266 56 H26 -3.5490 -1.3389 2.5638 H 1 noname 0.2482 57 H27 -3.7473 -7.7665 4.3379 H 1 noname 0.0266 58 H28 -3.7704 -6.3953 5.6355 H 1 noname 0.0266 59 H29 -6.1039 -6.3517 5.5479 H 1 noname 0.0266 60 H30 -6.0808 -7.7229 4.2504 H 1 noname 0.0266 61 H31 -5.1671 -9.1921 5.8192 H 1 noname 0.0266 62 H32 -5.1902 -7.8210 7.1168 H 1 noname 0.0266 63 H33 -7.5236 -7.7774 7.0292 H 1 noname 0.0266 64 H34 -7.5005 -9.1486 5.7316 H 1 noname 0.0266 65 H35 -6.5868 -10.6178 7.3005 H 1 noname 0.0266 66 H36 -6.6099 -9.2466 8.5980 H 1 noname 0.0266 67 H37 -8.9434 -9.2031 8.5105 H 1 noname 0.0264 68 H38 -8.9203 -10.5743 7.2129 H 1 noname 0.0264 69 H39 -8.4733 -12.1452 8.7596 H 1 noname 0.0230 70 H40 -7.5673 -11.0254 9.8052 H 1 noname 0.0230 71 H41 -9.3470 -11.0254 9.8323 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 11 15 1 15 11 16 1 16 12 15 1 17 13 17 1 18 14 18 1 19 16 19 1 20 17 20 1 21 17 21 2 22 18 22 1 23 21 23 1 24 22 24 1 25 24 25 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 29 30 1 31 4 31 1 32 4 32 1 33 5 33 1 34 6 34 1 35 6 35 1 36 7 36 1 37 8 37 1 38 9 38 1 39 9 39 1 40 10 40 1 41 11 41 1 42 12 42 1 43 12 43 1 44 13 44 1 45 13 45 1 46 14 46 1 47 14 47 1 48 16 48 1 49 16 49 1 50 18 50 1 51 18 51 1 52 19 52 1 53 20 53 1 54 22 54 1 55 22 55 1 56 23 56 1 57 24 57 1 58 24 58 1 59 25 59 1 60 25 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 28 65 1 66 28 66 1 67 29 67 1 68 29 68 1 69 30 69 1 70 30 70 1 71 30 71 1 @SUBSTRUCTURE 1 noname 1