@MOLECULE DB04040 75 78 1 SMALL USER_CHARGES @ATOM 1 O1 -7.7065 5.0037 -5.4437 O.2 1 noname -0.1443 2 N1 -7.1210 5.7536 -6.1161 N.2 1 noname -0.0118 3 O2 -7.7503 6.5660 -6.8539 O.3 1 noname -0.1443 4 C1 -5.8161 5.7555 -6.1084 C.2 1 noname 0.0572 5 C2 -5.0756 6.6613 -6.9205 C.2 1 noname 0.0680 6 C3 -5.0832 4.8524 -5.2881 C.2 1 noname 0.0507 7 C4 -3.6392 6.6896 -6.8957 C.2 1 noname 0.0421 8 C5 -3.6462 4.8967 -5.2227 C.2 1 noname 0.0208 9 O3 -2.8854 7.3454 -7.8364 O.3 1 noname -0.2484 10 C6 -2.9398 5.8931 -5.9485 C.2 1 noname 0.0394 11 C7 -2.9671 3.8805 -4.5874 C.2 1 noname 0.0083 12 C8 -2.7873 6.6436 -9.1203 C.3 1 noname 0.1922 13 O4 -3.5728 3.1765 -3.6494 O.3 1 noname -0.2605 14 N2 -1.7448 3.6100 -4.8999 N.2 1 noname -0.2222 15 O5 -2.2210 7.6089 -10.0739 O.3 1 noname -0.3409 16 C9 -2.0282 5.2558 -9.1469 C.3 1 noname 0.1338 17 C10 -0.9663 2.5997 -4.3810 C.3 1 noname 0.0783 18 C11 -1.3767 7.1626 -11.1917 C.3 1 noname 0.1124 19 O6 -2.3340 4.2721 -8.1736 O.3 1 noname -0.3849 20 C12 -0.5201 5.5377 -9.3074 C.3 1 noname 0.1134 21 C13 0.5355 2.9068 -4.3323 C.3 1 noname 0.0223 22 C14 -1.3073 1.2147 -4.9585 C.3 1 noname 0.0223 23 C15 -0.2551 6.1463 -10.7198 C.3 1 noname 0.1112 24 C16 -2.2645 6.6926 -12.3706 C.3 1 noname 0.0722 25 O7 0.2643 4.3716 -9.0631 O.3 1 noname -0.3873 26 N3 0.7998 4.1140 -3.5176 N.3 1 noname -0.2965 27 N4 -2.6715 0.8360 -4.5658 N.3 1 noname -0.2965 28 O8 0.0419 5.1040 -11.6565 O.3 1 noname -0.3874 29 O9 -3.0839 7.7682 -12.8042 O.3 1 noname -0.3934 30 C17 2.1629 4.5549 -3.9371 C.3 1 noname 0.0219 31 C18 0.4448 3.9734 -2.0532 C.3 1 noname 0.0219 32 C19 -3.1129 -0.3222 -5.3871 C.3 1 noname 0.0219 33 C20 -2.9399 0.8454 -3.0839 C.3 1 noname 0.0219 34 C21 3.0214 5.1424 -2.7842 C.3 1 noname 0.0595 35 C22 1.6830 3.6676 -1.1770 C.3 1 noname 0.0595 36 C23 -4.0624 -1.3136 -4.6173 C.3 1 noname 0.0595 37 C24 -2.9196 -0.5753 -2.4657 C.3 1 noname 0.0595 38 O10 2.8026 4.5578 -1.4597 O.3 1 noname -0.3786 39 O11 -3.7826 -1.5040 -3.1870 O.3 1 noname -0.3786 40 H1 -5.6181 7.3454 -7.5729 H 1 noname 0.0674 41 H2 -5.6311 4.1155 -4.7008 H 1 noname 0.0654 42 H3 -1.8736 6.0448 -5.7805 H 1 noname 0.0658 43 H4 -3.8205 6.4085 -9.3758 H 1 noname 0.0956 44 H5 -3.4578 2.2402 -3.8276 H 1 noname 0.2199 45 H6 -2.4409 4.6175 -9.9282 H 1 noname 0.0682 46 H7 -1.3392 2.6656 -3.3589 H 1 noname 0.0579 47 H8 -0.8544 8.0524 -11.5433 H 1 noname 0.0657 48 H9 -2.2185 4.6435 -7.2959 H 1 noname 0.2108 49 H10 -0.1600 6.1961 -8.5169 H 1 noname 0.0658 50 H11 1.0147 2.0815 -3.8057 H 1 noname 0.0453 51 H12 0.8445 3.1588 -5.3467 H 1 noname 0.0453 52 H13 -1.3236 1.3070 -6.0445 H 1 noname 0.0453 53 H14 -0.6471 0.4893 -4.4831 H 1 noname 0.0453 54 H15 0.6868 6.6948 -10.7231 H 1 noname 0.0657 55 H16 -1.6162 6.4666 -13.2172 H 1 noname 0.0591 56 H17 -2.9562 5.9376 -11.9970 H 1 noname 0.0591 57 H18 0.3537 4.2386 -8.1166 H 1 noname 0.2106 58 H19 0.2705 4.3020 -11.1810 H 1 noname 0.2106 59 H20 -3.4361 8.2304 -12.0400 H 1 noname 0.2101 60 H21 2.6654 3.6451 -4.2656 H 1 noname 0.0454 61 H22 1.9921 5.3682 -4.6424 H 1 noname 0.0454 62 H23 0.0774 4.9514 -1.7421 H 1 noname 0.0454 63 H24 -0.2055 3.1011 -1.9883 H 1 noname 0.0454 64 H25 -3.6987 0.1164 -6.1950 H 1 noname 0.0454 65 H26 -2.1973 -0.8690 -5.6124 H 1 noname 0.0454 66 H27 -2.1077 1.3910 -2.6392 H 1 noname 0.0454 67 H28 -3.9579 1.2191 -2.9732 H 1 noname 0.0454 68 H29 4.0586 4.8997 -3.0150 H 1 noname 0.0579 69 H30 2.7175 6.1829 -2.6703 H 1 noname 0.0579 70 H31 1.4075 3.8802 -0.1441 H 1 noname 0.0579 71 H32 2.0360 2.6740 -1.4535 H 1 noname 0.0579 72 H33 -5.0574 -0.8689 -4.6326 H 1 noname 0.0579 73 H34 -3.9000 -2.3010 -5.0496 H 1 noname 0.0579 74 H35 -1.9112 -0.9692 -2.5927 H 1 noname 0.0579 75 H36 -3.3542 -0.5010 -1.4689 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 11 1 11 8 10 1 12 12 9 1 13 11 13 1 14 11 14 2 15 12 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 18 24 1 25 20 25 1 26 20 23 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 27 32 1 34 27 33 1 35 30 34 1 36 31 35 1 37 32 36 1 38 33 37 1 39 34 38 1 40 35 38 1 41 36 39 1 42 37 39 1 43 5 40 1 44 6 41 1 45 10 42 1 46 12 43 1 47 13 44 1 48 16 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 24 56 1 60 25 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 35 70 1 74 35 71 1 75 36 72 1 76 36 73 1 77 37 74 1 78 37 75 1 @SUBSTRUCTURE 1 noname 1