@MOLECULE 115906 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 3.1951 2.8258 -0.4790 O.2 1 noname -0.2793 2 C1 2.0255 3.1964 -0.2396 C.2 1 noname 0.0625 3 N1 1.6489 4.6309 -0.4531 N.3 1 noname 0.0256 4 C2 1.0432 2.2185 0.2462 C.2 1 noname 0.0263 5 O2 2.7957 5.3474 -0.6726 O.3 1 noname -0.3005 6 C3 0.9509 5.3598 0.6322 C.3 1 noname 0.0350 7 C4 0.8174 1.0828 -0.5839 C.2 1 noname 0.0505 8 C5 0.4211 2.4097 1.5179 C.2 1 noname 0.0025 9 C6 3.2255 5.9264 0.5734 C.3 1 noname 0.0705 10 C7 1.9421 6.3117 1.2934 C.3 1 noname -0.0119 11 O3 1.4494 0.9456 -1.7689 O.3 1 noname -0.2678 12 C8 -0.0951 0.1021 -0.1203 C.2 1 noname 0.0115 13 C9 -0.5002 1.4243 1.9521 C.2 1 noname -0.0287 14 C10 0.6684 1.5423 -2.7938 C.3 1 noname 0.0423 15 C11 -0.7685 0.2504 1.1360 C.2 1 noname -0.0016 16 C12 -1.6988 -0.7725 1.5849 C.2 1 noname 0.0476 17 N2 -2.3420 -0.4742 2.7637 N.2 1 noname -0.2223 18 C13 -1.9941 -2.0366 0.9442 C.2 1 noname 0.0406 19 C14 -3.2381 -1.2887 3.3861 C.2 1 noname 0.0454 20 C15 -1.5201 -2.5635 -0.1794 C.1 1 noname -0.0101 21 C16 -2.9221 -2.8593 1.6047 C.2 1 noname 0.0370 22 N3 -3.5028 -2.4770 2.7744 N.2 1 noname -0.2310 23 C17 -1.1202 -3.0857 -1.1916 C.1 1 noname -0.0269 24 C18 -3.2710 -4.1523 1.0233 C.3 1 noname 0.0467 25 C19 -0.6719 -3.6448 -2.3114 C.2 1 noname -0.0258 26 C20 -2.9122 -5.2675 2.0074 C.3 1 noname -0.0597 27 C21 -0.2276 -2.8203 -3.3914 C.2 1 noname 0.0129 28 C22 -0.6158 -5.0704 -2.4638 C.2 1 noname -0.0243 29 N4 0.2336 -3.4511 -4.5304 N.2 1 noname -0.2633 30 C23 -0.1355 -5.6996 -3.6496 C.2 1 noname -0.0315 31 C24 0.2908 -4.8227 -4.6860 C.2 1 noname 0.0173 32 N5 0.7557 -5.3363 -5.8330 N.3 1 noname -0.1209 33 H1 0.1838 5.9679 0.1528 H 1 noname 0.0462 34 H2 0.6693 4.6134 1.3749 H 1 noname 0.0462 35 H3 0.6422 3.2793 2.1368 H 1 noname 0.0631 36 H4 3.7153 5.1330 1.1380 H 1 noname 0.0588 37 H5 3.7718 6.8368 0.3268 H 1 noname 0.0588 38 H6 1.6819 7.3334 1.0165 H 1 noname 0.0305 39 H7 2.0384 6.0397 2.3445 H 1 noname 0.0305 40 H8 -0.2813 -0.7769 -0.7375 H 1 noname 0.0657 41 H9 -1.0003 1.5686 2.9098 H 1 noname 0.0629 42 H10 0.2069 0.7624 -3.3995 H 1 noname 0.0535 43 H11 -0.1084 2.1612 -2.3449 H 1 noname 0.0535 44 H12 1.3074 2.1612 -3.4237 H 1 noname 0.0535 45 H13 -3.7174 -1.0050 4.3230 H 1 noname 0.1061 46 H14 -4.3552 -4.1480 0.9116 H 1 noname 0.0329 47 H15 -2.6333 -4.2688 0.1470 H 1 noname 0.0329 48 H16 -3.0294 -4.9030 3.0280 H 1 noname 0.0234 49 H17 -3.5729 -6.1195 1.8477 H 1 noname 0.0234 50 H18 -1.8785 -5.5743 1.8477 H 1 noname 0.0234 51 H19 -0.2403 -1.7313 -3.3474 H 1 noname 0.0853 52 H20 -0.9530 -5.7031 -1.6427 H 1 noname 0.0637 53 H21 -0.0965 -6.7836 -3.7571 H 1 noname 0.0656 54 H22 0.1203 -5.5298 -6.5939 H 1 noname 0.1257 55 H23 1.7416 -5.5298 -5.9367 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 10 1 14 11 14 1 15 12 15 2 16 13 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 6 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 14 44 1 48 19 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 30 53 1 57 32 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1