@MOLECULE 174423 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 -8.3496 2.9590 -3.6250 O.2 1 noname -0.2955 2 C1 -7.5972 2.0722 -3.1667 C.2 1 noname 0.0158 3 N1 -7.0070 0.9176 -3.8824 N.3 1 noname -0.0744 4 C2 -7.0995 1.9357 -1.8094 C.2 1 noname 0.0059 5 C3 -5.8798 0.3728 -3.1002 C.3 1 noname 0.0289 6 C4 -6.1102 0.9425 -1.7924 C.2 1 noname 0.0025 7 C5 -7.5176 2.6688 -0.6723 C.2 1 noname -0.0076 8 C6 -5.4606 0.5877 -0.5942 C.2 1 noname -0.0107 9 C7 -6.8676 2.2974 0.5320 C.2 1 noname -0.0187 10 C8 -5.8576 1.2612 0.6052 C.2 1 noname -0.0119 11 C9 -5.2707 0.9216 1.8751 C.2 1 noname 0.0305 12 N2 -5.5824 1.7309 2.9323 N.2 1 noname -0.2017 13 C10 -4.3754 -0.1808 2.1299 C.2 1 noname -0.0079 14 C11 -5.0974 1.5935 4.1848 C.2 1 noname 0.0517 15 C12 -3.8335 -0.3624 3.4166 C.2 1 noname -0.0131 16 N3 -5.4813 2.4701 5.1266 N.2 1 noname -0.2299 17 C13 -4.1752 0.5426 4.4605 C.2 1 noname -0.0095 18 C14 -4.9564 2.3999 6.3840 C.2 1 noname 0.0954 19 C15 -3.6871 0.4758 5.7868 C.2 1 noname 0.0568 20 N4 -4.0878 1.4185 6.6866 N.2 1 noname -0.2365 21 N5 -5.2686 3.3313 7.3254 N.3 1 noname -0.0528 22 N6 -2.8869 -0.5192 6.3061 N.3 1 noname -0.0852 23 C16 -4.2689 4.1086 8.0939 C.3 1 noname 0.0380 24 C17 -6.6840 3.5614 7.5205 C.3 1 noname 0.0299 25 C18 -1.4308 -0.5253 6.1333 C.3 1 noname 0.0365 26 C19 -3.5256 -1.5306 7.1371 C.3 1 noname 0.0284 27 C20 -4.7292 5.5934 8.2212 C.3 1 noname 0.0625 28 C21 -2.8163 4.1768 7.5602 C.3 1 noname -0.0468 29 C22 -6.9440 5.0619 7.1909 C.3 1 noname 0.0600 30 C23 -0.6619 -0.9513 7.4311 C.3 1 noname 0.0625 31 C24 -0.9633 0.8645 5.6966 C.3 1 noname -0.0469 32 C25 -2.9263 -1.4814 8.5760 C.3 1 noname 0.0599 33 O2 -5.7366 5.8967 7.2117 O.3 1 noname -0.3783 34 O3 -1.5204 -1.0611 8.6099 O.3 1 noname -0.3783 35 H1 -7.3254 0.5562 -4.7702 H 1 noname 0.1317 36 H2 -6.0006 -0.7077 -3.0225 H 1 noname 0.0483 37 H3 -4.9518 0.7907 -3.4904 H 1 noname 0.0483 38 H4 -8.2745 3.4516 -0.7199 H 1 noname 0.0631 39 H5 -4.6831 -0.1763 -0.5951 H 1 noname 0.0633 40 H6 -7.1561 2.8301 1.4382 H 1 noname 0.0629 41 H7 -4.1057 -0.8838 1.3418 H 1 noname 0.0645 42 H8 -3.1558 -1.1957 3.6028 H 1 noname 0.0632 43 H9 -4.2630 3.5080 9.0034 H 1 noname 0.0493 44 H10 -7.1958 2.9497 6.7776 H 1 noname 0.0459 45 H11 -6.8736 3.4019 8.5820 H 1 noname 0.0459 46 H12 -1.2640 -1.2622 5.3477 H 1 noname 0.0492 47 H13 -4.5736 -1.2375 7.2003 H 1 noname 0.0459 48 H14 -3.2533 -2.4881 6.6932 H 1 noname 0.0459 49 H15 -5.2368 5.7037 9.1795 H 1 noname 0.0582 50 H16 -3.8766 6.2283 7.9798 H 1 noname 0.0582 51 H17 -2.1219 4.2094 8.3998 H 1 noname 0.0247 52 H18 -2.6107 3.2955 6.9527 H 1 noname 0.0247 53 H19 -2.6941 5.0735 6.9527 H 1 noname 0.0247 54 H20 -7.2906 5.1045 6.1584 H 1 noname 0.0580 55 H21 -7.5674 5.4593 7.9919 H 1 noname 0.0580 56 H22 -0.2899 -1.9628 7.2679 H 1 noname 0.0582 57 H23 0.0334 -0.1472 7.6724 H 1 noname 0.0582 58 H24 -0.7587 1.4726 6.5778 H 1 noname 0.0247 59 H25 -0.0555 0.7718 5.1004 H 1 noname 0.0247 60 H26 -1.7426 1.3393 5.1004 H 1 noname 0.0247 61 H27 -3.4620 -0.7026 9.1188 H 1 noname 0.0580 62 H28 -2.9197 -2.5035 8.9545 H 1 noname 0.0580 @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 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 2 23 18 21 1 24 19 22 1 25 19 20 1 26 23 21 1 27 21 24 1 28 25 22 1 29 22 26 1 30 23 27 1 31 23 28 1 32 24 29 1 33 25 30 1 34 25 31 1 35 26 32 1 36 27 33 1 37 29 33 1 38 30 34 1 39 32 34 1 40 3 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 8 39 1 45 9 40 1 46 13 41 1 47 15 42 1 48 23 43 1 49 24 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 @SUBSTRUCTURE 1 noname 1