@MOLECULE DB02010 61 68 1 SMALL USER_CHARGES @ATOM 1 O1 -5.7867 -3.4570 -5.0035 O.2 1 noname -0.2945 2 C1 -5.8671 -3.6985 -3.7797 C.2 1 noname 0.0212 3 N1 -6.5266 -4.8568 -3.1378 N.3 1 noname -0.0736 4 C2 -5.3302 -2.8970 -2.6849 C.2 1 noname 0.0243 5 C3 -6.4003 -4.7363 -1.6756 C.3 1 noname 0.0296 6 C4 -4.5683 -1.7097 -2.6924 C.2 1 noname 0.0128 7 C5 -5.6641 -3.4887 -1.4596 C.2 1 noname 0.0168 8 C6 -4.1588 -1.1173 -1.4848 C.2 1 noname -0.0482 9 C7 -4.0301 -0.9221 -3.7045 C.2 1 noname -0.0124 10 C8 -5.1896 -2.9383 -0.2628 C.2 1 noname 0.0020 11 N2 -3.4807 0.0323 -1.7235 N.3 1 noname -0.0266 12 C9 -4.4255 -1.7681 -0.2426 C.2 1 noname -0.0516 13 C10 -3.3990 0.1850 -3.0709 C.2 1 noname -0.0674 14 C11 -3.9905 -1.1386 -5.1085 C.2 1 noname -0.0324 15 C12 -5.2406 -3.3826 1.0453 C.2 1 noname -0.0158 16 C13 -2.9078 0.8539 -0.6975 C.3 1 noname 0.1321 17 N3 -3.9265 -1.5303 1.0021 N.3 1 noname -0.0332 18 C14 -2.7635 1.1954 -3.8608 C.2 1 noname -0.0386 19 C15 -3.3048 -0.1578 -5.8831 C.2 1 noname -0.0517 20 C16 -4.4971 -2.4592 1.8247 C.2 1 noname -0.0701 21 C17 -5.8033 -4.5645 1.5895 C.2 1 noname -0.0347 22 O2 -2.1236 0.0080 0.1805 O.3 1 noname -0.3328 23 C18 -3.9564 1.7489 0.0322 C.3 1 noname 0.0088 24 C19 -2.8092 -0.6226 1.3222 C.3 1 noname 0.1661 25 C20 -2.7205 0.9960 -5.2758 C.2 1 noname -0.0474 26 C21 -4.3225 -2.6830 3.2238 C.2 1 noname -0.0371 27 C22 -5.6177 -4.7832 2.9944 C.2 1 noname -0.0502 28 C23 -4.0600 1.6485 1.5755 C.3 1 noname 0.0415 29 C24 -3.2214 0.5460 2.2808 C.3 1 noname 0.1185 30 C25 -1.5958 -1.3575 1.9567 C.3 1 noname -0.0155 31 C26 -4.8860 -3.8614 3.7985 C.2 1 noname -0.0489 32 N4 -5.4856 1.5809 1.9136 N.3 1 noname -0.3141 33 O3 -3.8770 0.1764 3.4937 O.3 1 noname -0.3749 34 C27 -6.1584 2.7861 1.4317 C.3 1 noname -0.0160 35 C28 -4.1806 1.3441 4.2424 C.3 1 noname 0.0363 36 H1 -6.9906 -5.6118 -3.6223 H 1 noname 0.1317 37 H2 -7.4012 -4.6045 -1.2645 H 1 noname 0.0483 38 H3 -5.7714 -5.5554 -1.3269 H 1 noname 0.0483 39 H4 -4.4603 -2.0093 -5.5661 H 1 noname 0.0629 40 H5 -2.1943 1.5122 -1.1931 H 1 noname 0.0824 41 H6 -2.3287 2.0834 -3.4019 H 1 noname 0.0642 42 H7 -3.2257 -0.2928 -6.9619 H 1 noname 0.0622 43 H8 -6.3496 -5.2678 0.9610 H 1 noname 0.0629 44 H9 -3.6343 2.7728 -0.1580 H 1 noname 0.0327 45 H10 -4.9239 1.4052 -0.3336 H 1 noname 0.0327 46 H11 -2.2317 1.7396 -5.9052 H 1 noname 0.0623 47 H12 -3.7719 -1.9711 3.8387 H 1 noname 0.0642 48 H13 -6.0430 -5.6712 3.4622 H 1 noname 0.0622 49 H14 -3.6472 2.5624 2.0026 H 1 noname 0.0495 50 H15 -2.2783 0.9256 2.6739 H 1 noname 0.0668 51 H16 -1.6710 -1.3120 3.0431 H 1 noname 0.0278 52 H17 -1.5938 -2.3993 1.6360 H 1 noname 0.0278 53 H18 -0.6716 -0.8768 1.6360 H 1 noname 0.0278 54 H19 -4.7563 -4.0595 4.8625 H 1 noname 0.0623 55 H20 -5.9352 0.8207 2.4035 H 1 noname 0.1222 56 H21 -6.4907 3.3814 2.2821 H 1 noname 0.0391 57 H22 -5.4659 3.3716 0.8268 H 1 noname 0.0391 58 H23 -7.0201 2.5039 0.8268 H 1 noname 0.0391 59 H24 -4.1219 1.1185 5.3072 H 1 noname 0.0529 60 H25 -3.4651 2.1291 3.9974 H 1 noname 0.0529 61 H26 -5.1878 1.6812 3.9974 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 8 11 1 12 8 12 2 13 9 13 2 14 9 14 1 15 10 15 1 16 10 12 1 17 11 16 1 18 11 13 1 19 12 17 1 20 13 18 1 21 14 19 2 22 15 20 2 23 15 21 1 24 16 22 1 25 16 23 1 26 17 24 1 27 17 20 1 28 18 25 2 29 19 25 1 30 20 26 1 31 21 27 2 32 22 24 1 33 23 28 1 34 24 29 1 35 24 30 1 36 26 31 2 37 27 31 1 38 28 32 1 39 28 29 1 40 29 33 1 41 32 34 1 42 33 35 1 43 3 36 1 44 5 37 1 45 5 38 1 46 14 39 1 47 16 40 1 48 18 41 1 49 19 42 1 50 21 43 1 51 23 44 1 52 23 45 1 53 25 46 1 54 26 47 1 55 27 48 1 56 28 49 1 57 29 50 1 58 30 51 1 59 30 52 1 60 30 53 1 61 31 54 1 62 32 55 1 63 34 56 1 64 34 57 1 65 34 58 1 66 35 59 1 67 35 60 1 68 35 61 1 @SUBSTRUCTURE 1 noname 1