@MOLECULE 127455 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2177 -1.6814 -0.4429 O.2 1 noname -0.2509 2 C1 -0.3799 -0.8459 -1.3584 C.2 1 noname 0.1314 3 N1 0.3713 -0.7938 -2.4922 N.3 1 noname -0.0966 4 N2 -1.3169 0.1143 -1.3492 N.3 1 noname -0.1028 5 C2 -0.1104 0.2336 -3.2178 C.2 1 noname 0.0661 6 C3 1.4620 -1.6682 -2.8912 C.3 1 noname 0.0238 7 C4 -1.1437 0.8144 -2.4760 C.2 1 noname 0.0538 8 C5 -2.2885 0.3402 -0.3527 C.3 1 noname 0.0008 9 C6 0.2261 0.7480 -4.4837 C.2 1 noname 0.0549 10 C7 2.8833 -1.0362 -2.6534 C.3 1 noname -0.0341 11 C8 1.2946 -3.1857 -2.5263 C.3 1 noname -0.0341 12 C9 -1.8247 1.9681 -2.9212 C.2 1 noname 0.0381 13 N3 1.1206 0.1875 -5.3289 N.2 1 noname -0.2147 14 C10 -0.4691 1.9255 -4.9004 C.2 1 noname 0.0291 15 C11 3.9941 -2.0039 -2.1349 C.3 1 noname -0.0255 16 C12 2.0169 -3.5385 -1.1943 C.3 1 noname -0.0255 17 N4 -1.4239 2.4731 -4.1208 N.2 1 noname -0.2294 18 C13 1.3754 0.7200 -6.5657 C.2 1 noname 0.0272 19 C14 -0.2054 2.5269 -6.1556 C.2 1 noname 0.0057 20 C15 3.5171 -3.0956 -1.1180 C.3 1 noname 0.0542 21 C16 2.3024 0.0495 -7.4276 C.2 1 noname -0.0031 22 C17 0.7328 1.9214 -6.9966 C.2 1 noname 0.0001 23 O2 4.3304 -4.2531 -1.2752 O.3 1 noname -0.3930 24 C18 3.3972 -0.6958 -6.8975 C.2 1 noname 0.0327 25 C19 2.2012 0.0710 -8.8593 C.2 1 noname 0.0327 26 N5 4.2753 -1.3228 -7.7282 N.2 1 noname -0.2294 27 N6 3.1067 -0.5594 -9.6534 N.2 1 noname -0.2294 28 C20 4.1514 -1.2632 -9.0970 C.2 1 noname 0.0888 29 N7 5.0406 -1.8854 -9.8830 N.3 1 noname -0.0796 30 H1 1.2869 -1.6562 -3.9670 H 1 noname 0.0476 31 H2 -1.8314 0.2340 0.6311 H 1 noname 0.0404 32 H3 -2.6911 1.3475 -0.4594 H 1 noname 0.0404 33 H4 -3.0941 -0.3862 -0.4594 H 1 noname 0.0404 34 H5 3.2247 -0.7115 -3.6363 H 1 noname 0.0284 35 H6 2.7465 -0.3063 -1.8555 H 1 noname 0.0284 36 H7 0.2314 -3.3449 -2.3461 H 1 noname 0.0284 37 H8 1.8055 -3.7495 -3.3069 H 1 noname 0.0284 38 H9 -2.6269 2.4491 -2.3616 H 1 noname 0.0857 39 H10 4.3338 -2.5523 -3.0135 H 1 noname 0.0293 40 H11 4.6914 -1.3747 -1.5817 H 1 noname 0.0293 41 H12 1.5006 -2.9664 -0.4234 H 1 noname 0.0293 42 H13 2.0280 -4.6275 -1.1493 H 1 noname 0.0293 43 H14 -0.7147 3.4385 -6.4685 H 1 noname 0.0646 44 H15 3.6845 -2.6896 -0.1203 H 1 noname 0.0600 45 H16 0.9572 2.3739 -7.9625 H 1 noname 0.0646 46 H17 4.5707 -4.5951 -0.4111 H 1 noname 0.2104 47 H18 3.5682 -0.7890 -5.8251 H 1 noname 0.0848 48 H19 1.3934 0.5942 -9.3709 H 1 noname 0.0848 49 H20 4.8743 -2.8365 -10.1792 H 1 noname 0.1273 50 H21 5.8772 -1.4032 -10.1792 H 1 noname 0.1273 @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 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 25 48 1 53 29 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1