@MOLECULE 73425520 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 0.1445 3.4425 -3.9751 O.3 1 noname -0.3930 2 N1 -3.0585 2.1338 0.0552 N.3 1 noname -0.0048 3 N2 -3.9448 1.3437 -0.4886 N.2 1 noname -0.2888 4 N3 -2.2373 -0.6013 2.9958 N.2 1 noname -0.2434 5 N4 -4.4991 3.9238 2.7310 N.1 1 noname -0.1960 6 N5 -1.5900 -4.3888 1.8126 N.3 1 noname -0.0239 7 N6 -1.8032 -2.7975 3.6338 N.2 1 noname -0.2222 8 C1 -2.6919 3.6953 -1.7565 C.3 1 noname -0.0172 9 C2 -1.3985 2.9921 -2.1996 C.3 1 noname -0.0223 10 C3 -2.4096 5.1049 -2.3013 C.3 1 noname -0.0460 11 C4 -1.2349 3.4293 -3.6384 C.3 1 noname 0.0545 12 C5 -2.9450 3.5562 -0.2360 C.3 1 noname 0.0609 13 C6 -1.7882 4.8596 -3.6919 C.3 1 noname -0.0266 14 C7 -4.2423 4.2716 0.2585 C.3 1 noname 0.0559 15 C8 -2.2316 1.4324 0.8647 C.2 1 noname -0.0456 16 C9 -2.7006 0.1300 0.8269 C.2 1 noname 0.0227 17 C10 -4.3816 4.0828 1.6001 C.1 1 noname 0.0621 18 C11 -3.7792 0.0871 -0.0458 C.2 1 noname 0.0352 19 C12 -2.2724 -0.9128 1.6660 C.2 1 noname 0.0360 20 C13 -2.0063 -2.2618 1.2867 C.2 1 noname 0.0110 21 C14 -1.7917 -3.1637 2.3247 C.2 1 noname 0.0825 22 C15 -1.9209 -2.9625 0.0944 C.2 1 noname -0.0238 23 C16 -1.6602 -4.2863 0.4712 C.2 1 noname -0.1075 24 C17 -2.0147 -1.4996 3.9942 C.2 1 noname 0.0518 25 H1 -3.5625 3.2892 -2.2903 H 1 noname 0.0323 26 H2 -1.5409 1.9121 -2.1620 H 1 noname 0.0296 27 H3 -0.5607 3.3612 -1.6080 H 1 noname 0.0296 28 H4 -3.3491 5.6459 -2.4135 H 1 noname 0.0271 29 H5 -1.6787 5.5994 -1.6615 H 1 noname 0.0271 30 H6 -2.0983 4.0072 0.3137 H 1 noname 0.0540 31 H7 -1.8431 2.7883 -4.2765 H 1 noname 0.0600 32 H8 -2.5659 4.9200 -4.4532 H 1 noname 0.0293 33 H9 -1.0123 5.6048 -3.8677 H 1 noname 0.0293 34 H10 -5.1066 3.8550 -0.2587 H 1 noname 0.0444 35 H11 -4.1719 5.3386 0.0470 H 1 noname 0.0444 36 H12 0.2505 3.7258 -4.9073 H 1 noname 0.2104 37 H13 -1.4330 1.7873 1.3908 H 1 noname 0.0816 38 H14 -4.3327 -0.7315 -0.2989 H 1 noname 0.0863 39 H15 -2.0251 -2.5948 -0.8513 H 1 noname 0.0644 40 H16 -1.4238 -5.2004 2.3172 H 1 noname 0.1537 41 H17 -1.5405 -5.0633 -0.1786 H 1 noname 0.0789 42 H18 -2.0064 -1.2131 4.9730 H 1 noname 0.1062 @BOND 1 1 11 1 2 1 36 1 3 2 3 1 4 2 12 1 5 2 15 1 6 3 18 2 7 4 19 1 8 4 24 2 9 5 17 3 10 6 21 1 11 6 23 1 12 6 40 1 13 7 21 2 14 7 24 1 15 8 9 1 16 8 10 1 17 8 12 1 18 8 25 1 19 9 11 1 20 9 26 1 21 9 27 1 22 10 13 1 23 10 28 1 24 10 29 1 25 11 13 1 26 11 31 1 27 12 14 1 28 12 30 1 29 13 32 1 30 13 33 1 31 14 17 1 32 14 34 1 33 14 35 1 34 15 16 2 35 15 37 1 36 16 18 1 37 16 19 1 38 18 38 1 39 19 20 2 40 20 21 1 41 20 22 1 42 22 23 2 43 22 39 1 44 23 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1