@MOLECULE 50306625 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.1662 6.0906 -10.0214 O.2 1 noname -0.2749 2 C1 1.5190 5.3001 -9.1198 C.2 1 noname 0.0375 3 N1 0.8284 4.1709 -8.9107 N.3 1 noname -0.1344 4 N2 2.5879 5.5817 -8.3622 N.3 1 noname -0.0607 5 C2 1.2067 3.3234 -7.9441 C.2 1 noname -0.0033 6 C3 2.9336 6.9236 -8.1019 C.3 1 noname -0.0076 7 C4 2.5470 3.2286 -7.5883 C.2 1 noname -0.0222 8 C5 0.2587 2.5392 -7.2973 C.2 1 noname -0.0222 9 C6 2.9393 2.3495 -6.5856 C.2 1 noname -0.0118 10 C7 0.6510 1.6601 -6.2946 C.2 1 noname -0.0118 11 C8 1.9914 1.5652 -5.9388 C.2 1 noname -0.0184 12 C9 2.3837 0.6861 -4.9361 C.2 1 noname 0.0745 13 N3 1.4626 -0.1046 -4.2773 N.2 1 noname -0.2583 14 N4 3.6929 0.5734 -4.5674 N.2 1 noname -0.2428 15 C10 1.7537 -0.9544 -3.2287 C.2 1 noname 0.0576 16 C11 4.0507 -0.3218 -3.6058 C.2 1 noname 0.1131 17 N5 0.7143 -1.4823 -2.4580 N.3 1 noname -0.0864 18 C12 3.1374 -1.1232 -2.9311 C.2 1 noname -0.0168 19 N6 5.2628 -0.5740 -3.0972 N.3 1 noname 0.0473 20 C13 -0.4696 -0.6394 -2.1930 C.3 1 noname 0.0310 21 C14 0.8957 -2.8099 -1.8653 C.3 1 noname 0.0310 22 C15 3.8759 -1.8582 -1.9978 C.2 1 noname 0.0334 23 N7 5.1510 -1.4708 -2.1624 N.2 1 noname -0.2886 24 C16 6.4664 0.0345 -3.5085 C.3 1 noname 0.0009 25 C17 -1.3180 -1.1605 -0.9760 C.3 1 noname 0.0713 26 C18 -0.0063 -3.0250 -0.5993 C.3 1 noname 0.0713 27 C19 6.7085 1.2976 -2.6798 C.3 1 noname 0.0610 28 O2 -0.3954 -1.7500 -0.0276 O.3 1 noname -0.3721 29 C20 -2.2123 -2.3620 -1.3576 C.3 1 noname -0.0229 30 C21 -1.3598 -3.6048 -1.0169 C.3 1 noname -0.0229 31 O3 7.9206 1.9105 -3.0941 O.3 1 noname -0.3945 32 H1 0.0228 3.9587 -9.4816 H 1 noname 0.1384 33 H2 3.1186 4.8036 -7.9974 H 1 noname 0.1320 34 H3 2.9754 7.0857 -7.0248 H 1 noname 0.0397 35 H4 3.9082 7.1393 -8.5398 H 1 noname 0.0397 36 H5 2.1846 7.5834 -8.5398 H 1 noname 0.0397 37 H6 3.2904 3.8436 -8.0955 H 1 noname 0.0639 38 H7 -0.7924 2.6136 -7.5763 H 1 noname 0.0639 39 H8 3.9904 2.2751 -6.3066 H 1 noname 0.0630 40 H9 -0.0924 1.0451 -5.7874 H 1 noname 0.0630 41 H10 -0.0655 0.3335 -1.9130 H 1 noname 0.0462 42 H11 -1.0892 -0.7360 -3.0846 H 1 noname 0.0462 43 H12 0.5553 -3.5073 -2.6307 H 1 noname 0.0462 44 H13 1.9338 -2.8291 -1.5333 H 1 noname 0.0462 45 H14 3.5234 -2.5956 -1.2766 H 1 noname 0.0865 46 H15 7.2498 -0.6845 -3.2689 H 1 noname 0.0514 47 H16 6.2994 0.3339 -4.5432 H 1 noname 0.0514 48 H17 -1.8885 -0.3338 -0.5527 H 1 noname 0.0616 49 H18 0.5441 -3.6210 0.1287 H 1 noname 0.0616 50 H19 5.9234 2.0146 -2.9198 H 1 noname 0.0580 51 H20 6.8738 0.9963 -1.6454 H 1 noname 0.0580 52 H21 -3.0767 -2.3586 -0.6936 H 1 noname 0.0294 53 H22 -2.3550 -2.3418 -2.4380 H 1 noname 0.0294 54 H23 -1.2093 -4.1732 -1.9347 H 1 noname 0.0294 55 H24 -1.7990 -4.0866 -0.1433 H 1 noname 0.0294 56 H25 8.4294 2.1677 -2.3217 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 30 1 36 3 32 1 37 4 33 1 38 6 34 1 39 6 35 1 40 6 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 20 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 @SUBSTRUCTURE 1 noname 1