@MOLECULE 111709 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.8221 -5.6032 1.2403 O.2 1 noname -0.2980 2 C1 5.7145 -4.8958 2.2652 C.2 1 noname 0.0357 3 N1 4.5431 -4.3149 2.5586 N.3 1 noname -0.0813 4 C2 6.8652 -4.7024 3.1428 C.3 1 noname 0.0095 5 C3 4.4219 -3.5169 3.7147 C.3 1 noname 0.0056 6 C4 2.9935 -2.9776 3.8146 C.3 1 noname -0.0259 7 C5 1.9891 -4.1740 3.8990 C.3 1 noname -0.0358 8 C6 2.9345 -1.8573 4.9035 C.3 1 noname -0.0358 9 C7 0.7330 -3.9545 4.8147 C.3 1 noname 0.0048 10 C8 1.9546 -2.1586 6.0731 C.3 1 noname 0.0048 11 N2 0.7203 -2.7156 5.5717 N.3 1 noname -0.0900 12 C9 -0.3970 -1.9398 5.7093 C.2 1 noname 0.0559 13 N3 -0.4917 -0.8682 4.8559 N.2 1 noname -0.2414 14 C10 -1.3658 -2.1394 6.7399 C.2 1 noname 0.0211 15 C11 -1.4678 0.0751 4.9629 C.2 1 noname 0.0406 16 C12 -1.3305 -3.1570 7.5545 C.1 1 noname -0.0116 17 C13 -2.3707 -1.1452 6.8400 C.2 1 noname 0.0305 18 N4 -2.3768 -0.0926 5.9661 N.2 1 noname -0.2628 19 C14 -1.2859 -4.0946 8.2834 C.1 1 noname -0.0264 20 C15 -3.3972 -1.2440 7.8734 C.3 1 noname 0.0410 21 C16 -1.2351 -5.1034 9.0648 C.2 1 noname -0.0258 22 C17 -0.2759 -6.1305 8.8314 C.2 1 noname 0.0130 23 C18 -2.1433 -5.1906 10.1677 C.2 1 noname -0.0243 24 N5 -0.2620 -7.1968 9.7030 N.2 1 noname -0.2633 25 C19 -2.1054 -6.3092 11.0556 C.2 1 noname -0.0315 26 C20 -1.1294 -7.3106 10.7817 C.2 1 noname 0.0173 27 N6 -1.0468 -8.3832 11.5806 N.3 1 noname -0.1209 28 H1 3.7725 -4.4743 1.9254 H 1 noname 0.1309 29 H2 6.5425 -4.7566 4.1825 H 1 noname 0.0324 30 H3 7.6037 -5.4807 2.9505 H 1 noname 0.0324 31 H4 7.3087 -3.7254 2.9505 H 1 noname 0.0324 32 H5 4.5884 -4.1948 4.5519 H 1 noname 0.0435 33 H6 5.0932 -2.6732 3.5546 H 1 noname 0.0435 34 H7 2.6853 -2.4576 2.9076 H 1 noname 0.0317 35 H8 1.5953 -4.2906 2.8894 H 1 noname 0.0283 36 H9 2.5481 -4.9866 4.3632 H 1 noname 0.0283 37 H10 3.9273 -1.8250 5.3522 H 1 noname 0.0283 38 H11 2.5335 -0.9759 4.4031 H 1 noname 0.0283 39 H12 -0.1307 -3.8674 4.1555 H 1 noname 0.0435 40 H13 0.7579 -4.7293 5.5810 H 1 noname 0.0435 41 H14 2.3961 -2.9461 6.6839 H 1 noname 0.0435 42 H15 1.6753 -1.2082 6.5277 H 1 noname 0.0435 43 H16 -1.5190 0.9225 4.2793 H 1 noname 0.1062 44 H17 -3.6036 -2.2939 8.0813 H 1 noname 0.0296 45 H18 -3.0458 -0.7560 8.7825 H 1 noname 0.0296 46 H19 -4.3086 -0.7560 7.5281 H 1 noname 0.0296 47 H20 0.4324 -6.1012 8.0035 H 1 noname 0.0853 48 H21 -2.8715 -4.3967 10.3333 H 1 noname 0.0637 49 H22 -2.7881 -6.3944 11.9011 H 1 noname 0.0656 50 H23 -1.8877 -8.8546 11.8817 H 1 noname 0.1257 51 H24 -0.1435 -8.7203 11.8817 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 15 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 22 47 1 50 23 48 1 51 25 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1