@MOLECULE DB02754 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.5531 4.0638 2.0862 O.3 1 noname -0.2577 2 C1 2.5204 5.2306 1.4080 C.2 1 noname 0.0485 3 C2 2.8549 3.0040 1.1906 C.3 1 noname 0.0425 4 C3 3.6783 5.9871 1.2702 C.2 1 noname 0.0341 5 C4 1.3288 5.6755 0.8474 C.2 1 noname 0.0341 6 O2 4.8357 5.5551 1.8146 O.3 1 noname -0.2654 7 C5 3.6446 7.1885 0.5719 C.2 1 noname -0.0281 8 O3 0.2042 4.9407 0.9812 O.3 1 noname -0.2654 9 C6 1.2951 6.8768 0.1491 C.2 1 noname -0.0281 10 C7 4.9512 6.0543 3.1390 C.3 1 noname 0.0424 11 C8 2.4530 7.6333 0.0113 C.2 1 noname -0.0458 12 C9 -0.4804 5.3338 2.1616 C.3 1 noname 0.0424 13 C10 2.4176 8.8952 -0.7222 C.3 1 noname 0.0652 14 C11 1.0625 9.1377 -1.2084 C.2 1 noname -0.0369 15 N1 0.5964 8.7222 -2.4068 N.2 1 noname -0.2216 16 N2 0.1120 9.8069 -0.5176 N.3 1 noname 0.0140 17 C12 -0.6732 9.1442 -2.4732 C.2 1 noname 0.0209 18 C13 -1.0018 9.7812 -1.2756 C.2 1 noname 0.1098 19 C14 0.2577 10.4127 0.7473 C.3 1 noname -0.0410 20 C15 -1.6673 9.0102 -3.4726 C.2 1 noname 0.0720 21 N3 -2.2688 10.2485 -1.0274 N.2 1 noname -0.2488 22 C16 0.7146 11.8620 0.5691 C.3 1 noname -0.0372 23 N4 -2.9085 9.5084 -3.1817 N.2 1 noname -0.2586 24 N5 -1.4051 8.4232 -4.6483 N.3 1 noname -0.1031 25 C17 -3.2417 10.1039 -1.9845 C.2 1 noname 0.0494 26 C18 0.8727 12.5193 1.9417 C.3 1 noname -0.0546 27 C19 1.3296 13.9685 1.7635 C.3 1 noname -0.0653 28 H1 3.1096 2.1094 1.7589 H 1 noname 0.0535 29 H2 1.9874 2.8008 0.5627 H 1 noname 0.0535 30 H3 3.6993 3.2882 0.5627 H 1 noname 0.0535 31 H4 4.5526 7.7817 0.4638 H 1 noname 0.0654 32 H5 0.3606 7.2257 -0.2905 H 1 noname 0.0654 33 H6 5.0121 5.2199 3.8377 H 1 noname 0.0535 34 H7 5.8516 6.6630 3.2205 H 1 noname 0.0535 35 H8 4.0784 6.6630 3.3752 H 1 noname 0.0535 36 H9 -0.7983 4.4469 2.7097 H 1 noname 0.0535 37 H10 0.1857 5.9281 2.7870 H 1 noname 0.0535 38 H11 -1.3541 5.9281 1.8940 H 1 noname 0.0535 39 H12 2.6396 9.6836 -0.0029 H 1 noname 0.0395 40 H13 3.0489 8.7660 -1.6013 H 1 noname 0.0395 41 H14 -0.7429 10.4226 1.1794 H 1 noname 0.0473 42 H15 1.0588 9.8620 1.2403 H 1 noname 0.0473 43 H16 1.7076 11.8260 0.1212 H 1 noname 0.0282 44 H17 -0.0941 12.3865 0.0603 H 1 noname 0.0282 45 H18 -2.1600 8.2019 -5.2817 H 1 noname 0.1258 46 H19 -0.4526 8.2019 -4.9010 H 1 noname 0.1258 47 H20 -4.2568 10.4545 -1.7978 H 1 noname 0.1062 48 H21 -0.1203 12.5552 2.3896 H 1 noname 0.0264 49 H22 1.6814 11.9947 2.4505 H 1 noname 0.0264 50 H23 1.4741 14.4268 2.7418 H 1 noname 0.0230 51 H24 2.2689 13.9880 1.2108 H 1 noname 0.0230 52 H25 0.5713 14.5232 1.2108 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 11 2 11 8 12 1 12 9 11 1 13 11 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 1 21 17 18 2 22 18 21 1 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 2 27 22 26 1 28 23 25 1 29 26 27 1 30 3 28 1 31 3 29 1 32 3 30 1 33 7 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 10 35 1 38 12 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 19 41 1 44 19 42 1 45 22 43 1 46 22 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 27 52 1 @SUBSTRUCTURE 1 noname 1