@MOLECULE DB02794 89 92 1 SMALL USER_CHARGES @ATOM 1 P1 9.8816 9.4961 -7.1931 P 1 noname 0.0149 2 O1 10.2397 10.8487 -6.8530 O.2 1 noname -0.1967 3 O2 8.6414 9.0744 -6.3833 O.3 1 noname -0.1525 4 O3 11.0552 8.5556 -6.8616 O.3 1 noname -0.1645 5 O4 9.5653 9.4116 -8.6978 O.3 1 noname -0.1645 6 C1 8.2882 7.7405 -6.7186 C.3 1 noname 0.0915 7 C2 7.0561 7.3216 -5.9142 C.3 1 noname 0.1133 8 O5 5.9639 8.1968 -6.2226 O.3 1 noname -0.3450 9 C3 6.6831 5.8747 -6.2657 C.3 1 noname 0.1130 10 C4 4.8805 7.3841 -5.7979 C.3 1 noname 0.1794 11 O6 6.9378 5.0356 -5.1489 O.3 1 noname -0.3873 12 C5 5.1832 6.0256 -6.4542 C.3 1 noname 0.1291 13 N1 3.6824 7.9500 -6.1923 N.2 1 noname -0.2023 14 O7 4.5109 4.9963 -5.7436 O.3 1 noname -0.3854 15 C6 2.5549 7.4514 -5.8847 C.2 1 noname 0.0355 16 O8 2.4929 6.3521 -5.1567 O.3 1 noname -0.2600 17 C7 1.3646 8.0800 -6.3263 C.3 1 noname 0.0604 18 N2 0.5778 8.1513 -5.1237 N.3 1 noname -0.3062 19 C8 -0.6831 8.8011 -5.4806 C.3 1 noname 0.0292 20 C9 -1.4373 9.2968 -4.2131 C.3 1 noname 0.1061 21 O9 -1.7497 8.0922 -3.5094 O.3 1 noname -0.3834 22 C10 -0.6727 10.2378 -3.2540 C.2 1 noname -0.0237 23 C11 -2.7793 9.9695 -4.6604 C.3 1 noname 0.0264 24 C12 0.6345 10.7634 -3.5660 C.2 1 noname -0.0322 25 C13 -1.2435 10.6003 -1.9725 C.2 1 noname -0.0322 26 C14 -3.6544 9.1720 -5.5156 C.2 1 noname -0.0462 27 C15 1.3701 11.5739 -2.6702 C.2 1 noname -0.0138 28 C16 -0.5504 11.4367 -1.0520 C.2 1 noname -0.0138 29 C17 -4.5381 8.2486 -4.8993 C.2 1 noname -0.0214 30 C18 -3.4709 9.2895 -6.9265 C.2 1 noname -0.0451 31 C19 0.7512 11.9008 -1.4197 C.2 1 noname -0.0102 32 C20 -5.2303 7.3955 -5.7850 C.2 1 noname -0.0103 33 C21 -4.1374 8.4132 -7.8074 C.2 1 noname -0.0410 34 C22 1.4471 12.7046 -0.5243 C.2 1 noname 0.0139 35 C23 -6.1578 6.4532 -5.3133 C.2 1 noname 0.0217 36 C24 -5.0238 7.4801 -7.2102 C.2 1 noname -0.0121 37 O10 2.5869 13.1255 -0.8178 O.2 1 noname -0.2956 38 N3 0.8961 13.0284 0.6534 N.3 1 noname -0.0690 39 O11 -6.3859 6.3063 -3.9909 O.3 1 noname -0.2572 40 N4 -6.8230 5.6890 -6.2293 N.2 1 noname -0.1828 41 N5 -5.7285 6.6764 -8.0573 N.3 1 noname 0.0794 42 C25 1.6020 13.8439 1.5617 C.3 1 noname 0.1007 43 C26 -6.6356 5.7792 -7.5829 C.2 1 noname 0.0339 44 C27 2.9170 13.1615 1.9440 C.2 1 noname 0.1440 45 C28 0.7941 14.0498 2.7602 C.3 1 noname -0.0184 46 N6 -7.3128 5.0208 -8.4011 N.2 1 noname -0.2403 47 O12 4.0064 13.7263 1.7058 O.2 1 noname -0.2494 48 O13 2.9006 11.9496 2.5384 O.3 1 noname -0.2138 49 C29 -0.5209 14.7321 2.3779 C.3 1 noname 0.0355 50 C30 -1.3287 14.9380 3.5765 C.2 1 noname 0.1348 51 O14 -2.4496 15.4842 3.4885 O.2 1 noname -0.2559 52 O15 -0.8651 14.5385 4.7798 O.3 1 noname -0.2189 53 H1 11.1470 8.4820 -5.9089 H 1 noname 0.2283 54 H2 9.5098 8.4903 -8.9620 H 1 noname 0.2283 55 H3 8.0099 7.7694 -7.7721 H 1 noname 0.0605 56 H4 9.1284 7.1268 -6.3936 H 1 noname 0.0605 57 H5 7.2264 7.4332 -4.8434 H 1 noname 0.0657 58 H6 7.2345 5.3953 -7.0746 H 1 noname 0.0657 59 H7 4.7427 7.3692 -4.7167 H 1 noname 0.0894 60 H8 6.8763 4.1163 -5.4187 H 1 noname 0.2106 61 H9 4.8366 5.9080 -7.4810 H 1 noname 0.0677 62 H10 4.6071 5.1436 -4.7999 H 1 noname 0.2107 63 H11 2.5060 6.5840 -4.2252 H 1 noname 0.2196 64 H12 1.6150 9.0950 -6.6346 H 1 noname 0.0517 65 H13 0.8673 7.4057 -7.0236 H 1 noname 0.0517 66 H14 0.8546 7.8134 -4.2131 H 1 noname 0.1228 67 H15 -0.3999 9.6806 -6.0588 H 1 noname 0.0461 68 H16 -1.2897 8.0198 -5.9387 H 1 noname 0.0461 69 H17 -1.7078 8.2537 -2.5641 H 1 noname 0.2114 70 H18 -3.3685 10.1230 -3.7562 H 1 noname 0.0349 71 H19 -2.5092 10.8204 -5.2858 H 1 noname 0.0349 72 H20 1.0906 10.5362 -4.5295 H 1 noname 0.0626 73 H21 -2.2294 10.2305 -1.6908 H 1 noname 0.0626 74 H22 2.3668 11.9297 -2.9312 H 1 noname 0.0630 75 H23 -1.0008 11.7124 -0.0985 H 1 noname 0.0630 76 H24 -4.6759 8.1982 -3.8192 H 1 noname 0.0633 77 H25 -2.8142 10.0572 -7.3358 H 1 noname 0.0625 78 H26 -3.9771 8.4546 -8.8847 H 1 noname 0.0629 79 H27 -0.0263 12.6676 0.8512 H 1 noname 0.1322 80 H28 -6.4233 5.3718 -3.7744 H 1 noname 0.2199 81 H29 -5.5759 6.7468 -9.0532 H 1 noname 0.0668 82 H30 1.7494 14.8018 1.0629 H 1 noname 0.0578 83 H31 0.5523 13.0546 3.1334 H 1 noname 0.0293 84 H32 1.3560 14.7443 3.3847 H 1 noname 0.0293 85 H33 -7.8850 4.3799 -7.8702 H 1 noname 0.1893 86 H34 2.9021 12.0609 3.4920 H 1 noname 0.2213 87 H35 -0.2791 15.7273 2.0048 H 1 noname 0.0373 88 H36 -1.0827 14.0375 1.7534 H 1 noname 0.0373 89 H37 -0.8516 13.5792 4.8151 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 1 13 10 12 1 14 12 14 1 15 13 15 2 16 15 16 1 17 15 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 20 22 1 23 20 23 1 24 22 24 2 25 22 25 1 26 23 26 1 27 24 27 1 28 25 28 2 29 26 29 2 30 26 30 1 31 27 31 2 32 28 31 1 33 29 32 1 34 30 33 2 35 31 34 1 36 32 35 1 37 32 36 2 38 33 36 1 39 34 37 2 40 34 38 1 41 35 39 1 42 35 40 2 43 36 41 1 44 42 38 1 45 40 43 1 46 41 43 1 47 42 44 1 48 42 45 1 49 43 46 2 50 44 47 2 51 44 48 1 52 45 49 1 53 49 50 1 54 50 51 2 55 50 52 1 56 4 53 1 57 5 54 1 58 6 55 1 59 6 56 1 60 7 57 1 61 9 58 1 62 10 59 1 63 11 60 1 64 12 61 1 65 14 62 1 66 16 63 1 67 17 64 1 68 17 65 1 69 18 66 1 70 19 67 1 71 19 68 1 72 21 69 1 73 23 70 1 74 23 71 1 75 24 72 1 76 25 73 1 77 27 74 1 78 28 75 1 79 29 76 1 80 30 77 1 81 33 78 1 82 38 79 1 83 39 80 1 84 41 81 1 85 42 82 1 86 45 83 1 87 45 84 1 88 46 85 1 89 48 86 1 90 49 87 1 91 49 88 1 92 52 89 1 @SUBSTRUCTURE 1 noname 1