@MOLECULE 127395 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.0315 5.2988 -2.7556 O.2 1 noname -0.2509 2 C1 -0.1925 4.1013 -3.0357 C.2 1 noname 0.1314 3 N1 0.4157 3.4213 -4.0496 N.3 1 noname -0.0966 4 N2 -1.0628 3.3192 -2.3772 N.3 1 noname -0.1028 5 C2 -0.0898 2.1723 -4.0114 C.2 1 noname 0.0662 6 C3 1.3789 3.9272 -5.0094 C.3 1 noname 0.0237 7 C4 -1.0168 2.1210 -2.9743 C.2 1 noname 0.0538 8 C5 -1.8648 3.6858 -1.2771 C.3 1 noname 0.0008 9 C6 0.1401 1.0095 -4.7936 C.2 1 noname 0.0553 10 C7 0.6886 4.3214 -6.3715 C.3 1 noname -0.0359 11 C8 2.4524 4.9300 -4.4447 C.3 1 noname -0.0359 12 C9 -1.7541 0.9561 -2.6760 C.2 1 noname 0.0381 13 N3 1.0570 0.9437 -5.7789 N.2 1 noname -0.2122 14 C10 -0.6118 -0.1624 -4.4856 C.2 1 noname 0.0314 15 C11 1.2871 5.5620 -7.0939 C.3 1 noname -0.0406 16 C12 2.0499 6.4120 -4.6894 C.3 1 noname -0.0406 17 N4 -1.5094 -0.1356 -3.4590 N.2 1 noname -0.2292 18 C13 1.3240 -0.1924 -6.4745 C.2 1 noname 0.0276 19 C14 -0.4295 -1.3539 -5.2372 C.2 1 noname 0.0061 20 C15 1.6289 6.7663 -6.1557 C.3 1 noname 0.0325 21 C16 2.4940 -0.0637 -7.2596 C.2 1 noname 0.0215 22 C17 0.5584 -1.3857 -6.2510 C.2 1 noname 0.0024 23 C18 2.7627 7.5781 -6.7969 C.2 1 noname 0.0340 24 C19 2.8229 1.0005 -8.1054 C.2 1 noname 0.0345 25 C20 3.6493 -0.8331 -7.1680 C.2 1 noname -0.0506 26 O2 2.5833 8.7805 -7.0878 O.2 1 noname -0.2974 27 N5 3.9448 6.9979 -7.0449 N.3 1 noname -0.0899 28 N6 4.0869 0.8349 -8.4619 N.2 1 noname -0.2916 29 N7 4.5794 -0.2368 -7.9111 N.3 1 noname -0.0118 30 C21 5.9015 -0.6978 -8.0767 C.3 1 noname -0.0358 31 H1 1.9668 3.0243 -5.1740 H 1 noname 0.0476 32 H2 -2.2289 2.7880 -0.7776 H 1 noname 0.0404 33 H3 -1.2736 4.2764 -0.5772 H 1 noname 0.0404 34 H4 -2.7120 4.2764 -1.6258 H 1 noname 0.0404 35 H5 0.8673 3.4844 -7.0464 H 1 noname 0.0283 36 H6 -0.3317 4.6057 -6.1142 H 1 noname 0.0283 37 H7 2.4618 4.7955 -3.3630 H 1 noname 0.0283 38 H8 3.3622 4.7660 -5.0222 H 1 noname 0.0283 39 H9 -2.4859 0.9016 -1.8701 H 1 noname 0.0857 40 H10 2.2395 5.2283 -7.5056 H 1 noname 0.0275 41 H11 0.5010 5.9193 -7.7592 H 1 noname 0.0275 42 H12 1.1590 6.5722 -4.0821 H 1 noname 0.0275 43 H13 2.9528 6.9911 -4.4959 H 1 noname 0.0275 44 H14 -1.0409 -2.2342 -5.0383 H 1 noname 0.0646 45 H15 0.7037 7.3360 -6.0693 H 1 noname 0.0397 46 H16 0.7226 -2.2912 -6.8351 H 1 noname 0.0646 47 H17 2.1939 1.8276 -8.4344 H 1 noname 0.0863 48 H18 3.8012 -1.7541 -6.6052 H 1 noname 0.0816 49 H19 4.0050 5.9940 -7.1384 H 1 noname 0.1271 50 H20 4.7757 7.5644 -7.1384 H 1 noname 0.1271 51 H21 6.3563 -0.8564 -7.0989 H 1 noname 0.0453 52 H22 5.8922 -1.6371 -8.6297 H 1 noname 0.0453 53 H23 6.4782 0.0436 -8.6297 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 28 29 1 34 29 30 1 35 6 31 1 36 8 32 1 37 8 33 1 38 8 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 19 44 1 49 20 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 30 51 1 56 30 52 1 57 30 53 1 @SUBSTRUCTURE 1 noname 1