@MOLECULE DB00966 69 74 1 SMALL USER_CHARGES @ATOM 1 O1 7.4709 4.0771 -1.7361 O.2 1 noname -0.2591 2 C1 6.7721 3.0775 -2.0280 C.2 1 noname 0.0868 3 O2 5.8744 3.0886 -1.0016 O.3 1 noname -0.2187 4 C2 6.9741 2.1761 -3.2326 C.2 1 noname 0.0052 5 C3 6.2606 0.9719 -3.7331 C.2 1 noname 0.0116 6 C4 8.1031 2.6459 -3.9995 C.2 1 noname -0.0036 7 C5 5.0905 0.3213 -3.1146 C.2 1 noname -0.0454 8 C6 6.7396 0.3410 -4.9531 C.2 1 noname -0.0335 9 C7 8.5420 2.0057 -5.1887 C.2 1 noname -0.0462 10 C8 4.3637 -0.8508 -3.5654 C.2 1 noname -0.0413 11 C9 4.6655 0.9408 -1.9183 C.2 1 noname -0.0413 12 C10 7.8612 0.8570 -5.6614 C.2 1 noname -0.0331 13 C11 3.2465 -1.3495 -2.8253 C.2 1 noname -0.0531 14 C12 3.6045 0.4850 -1.1406 C.2 1 noname -0.0531 15 C13 2.8989 -0.6521 -1.6254 C.2 1 noname -0.0424 16 C14 1.7642 -1.0747 -0.8114 C.3 1 noname -0.0146 17 N1 0.8012 -0.0059 -0.7119 N.3 1 noname -0.0385 18 C15 -0.1856 0.2370 -1.5941 C.2 1 noname -0.0568 19 C16 0.7125 0.9651 0.2440 C.2 1 noname -0.0462 20 C17 -0.8986 1.3555 -1.1528 C.2 1 noname 0.0068 21 C18 -0.5654 -0.3903 -2.7993 C.2 1 noname -0.0124 22 N2 -0.3144 1.7883 -0.0236 N.2 1 noname -0.2392 23 C19 1.5305 1.2013 1.4474 C.3 1 noname 0.0490 24 C20 -2.0336 1.8508 -1.8459 C.2 1 noname 0.0022 25 C21 -1.6235 0.1393 -3.5873 C.2 1 noname -0.0092 26 C22 0.9249 0.4457 2.6320 C.3 1 noname -0.0493 27 C23 -2.3842 1.2348 -3.0734 C.2 1 noname -0.0163 28 C24 -2.8322 2.9729 -1.3636 C.3 1 noname 0.0129 29 C25 -1.8014 -0.2941 -4.9436 C.2 1 noname -0.0222 30 C26 1.7738 0.6908 3.8811 C.3 1 noname -0.0650 31 N3 -2.9313 0.0026 -5.6383 N.2 1 noname -0.2251 32 N4 -0.8662 -0.8400 -5.7994 N.3 1 noname -0.0269 33 C27 -2.6925 -0.2460 -6.9296 C.2 1 noname 0.0088 34 C28 -1.3930 -0.7887 -7.0390 C.2 1 noname -0.0597 35 C29 0.4897 -1.2741 -5.5505 C.3 1 noname -0.0564 36 C30 -3.4974 0.0392 -8.0698 C.2 1 noname -0.0106 37 C31 -0.8260 -1.0956 -8.3193 C.2 1 noname -0.0348 38 C32 -2.9128 -0.2431 -9.3434 C.2 1 noname -0.0439 39 C33 -1.6040 -0.8022 -9.4701 C.2 1 noname -0.0475 40 H1 5.6589 2.1862 -0.7551 H 1 noname 0.2216 41 H2 8.6508 3.5267 -3.6644 H 1 noname 0.0631 42 H3 6.2431 -0.5451 -5.3485 H 1 noname 0.0629 43 H4 9.3996 2.3952 -5.7373 H 1 noname 0.0622 44 H5 4.6628 -1.3666 -4.4778 H 1 noname 0.0629 45 H6 5.1917 1.8304 -1.5720 H 1 noname 0.0629 46 H7 8.2017 0.3679 -6.5740 H 1 noname 0.0622 47 H8 2.6852 -2.2217 -3.1604 H 1 noname 0.0626 48 H9 3.3423 0.9874 -0.2095 H 1 noname 0.0626 49 H10 1.2723 -1.8841 -1.3508 H 1 noname 0.0523 50 H11 2.1436 -1.2431 0.1965 H 1 noname 0.0523 51 H12 -0.0389 -1.2881 -3.1231 H 1 noname 0.0650 52 H13 2.5055 0.7592 1.2425 H 1 noname 0.0345 53 H14 1.4497 2.2665 1.6642 H 1 noname 0.0345 54 H15 -0.0517 0.8906 2.8230 H 1 noname 0.0268 55 H16 1.0041 -0.6167 2.4012 H 1 noname 0.0268 56 H17 -3.2464 1.6067 -3.6269 H 1 noname 0.0633 57 H18 -2.8341 2.9755 -0.2736 H 1 noname 0.0280 58 H19 -2.4044 3.9067 -1.7285 H 1 noname 0.0280 59 H20 -3.8546 2.8746 -1.7285 H 1 noname 0.0280 60 H21 2.0679 -0.2654 4.3139 H 1 noname 0.0230 61 H22 2.6652 1.2562 3.6093 H 1 noname 0.0230 62 H23 1.1931 1.2562 4.6099 H 1 noname 0.0230 63 H24 0.6620 -1.3293 -4.4756 H 1 noname 0.0436 64 H25 0.6434 -2.2578 -5.9941 H 1 noname 0.0436 65 H26 1.1862 -0.5626 -5.9941 H 1 noname 0.0436 66 H27 -4.5026 0.4496 -7.9732 H 1 noname 0.0645 67 H28 0.1655 -1.5382 -8.4147 H 1 noname 0.0643 68 H29 -3.4830 -0.0250 -10.2465 H 1 noname 0.0623 69 H30 -1.1933 -1.0078 -10.4586 H 1 noname 0.0623 @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 5 8 1 8 6 9 2 9 7 10 2 10 7 11 1 11 8 12 2 12 9 12 1 13 10 13 1 14 11 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 20 22 1 27 21 25 2 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 25 27 1 33 26 30 1 34 29 31 2 35 29 32 1 36 31 33 1 37 32 34 1 38 32 35 1 39 33 36 1 40 33 34 2 41 34 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 3 40 1 46 6 41 1 47 8 42 1 48 9 43 1 49 10 44 1 50 11 45 1 51 12 46 1 52 13 47 1 53 14 48 1 54 16 49 1 55 16 50 1 56 21 51 1 57 23 52 1 58 23 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 28 57 1 63 28 58 1 64 28 59 1 65 30 60 1 66 30 61 1 67 30 62 1 68 35 63 1 69 35 64 1 70 35 65 1 71 36 66 1 72 37 67 1 73 38 68 1 74 39 69 1 @SUBSTRUCTURE 1 noname 1