@MOLECULE 50430339 53 57 1 SMALL USER_CHARGES @ATOM 1 N1 0.6374 0.9954 -0.1302 N.2 1 noname -0.2487 2 C1 0.7137 0.2787 -1.2848 C.2 1 noname 0.0427 3 C2 0.6709 2.3667 -0.0912 C.2 1 noname 0.0552 4 N2 0.6664 -1.0605 -1.2818 N.3 1 noname -0.0979 5 C3 0.8442 1.0058 -2.4802 C.2 1 noname -0.0284 6 N3 0.8617 3.0867 -1.2274 N.2 1 noname -0.2577 7 C4 0.4642 3.0547 1.1950 C.3 1 noname 0.0768 8 C5 -0.5544 -1.4864 -0.7193 C.3 1 noname -0.0073 9 C6 1.7379 -1.5669 -0.5179 C.3 1 noname -0.0073 10 C7 0.9478 2.4430 -2.4078 C.2 1 noname 0.0582 11 C8 0.7840 0.3761 -3.7541 C.2 1 noname -0.0035 12 C9 1.2792 4.3411 1.3593 C.3 1 noname 0.0428 13 C10 -0.9669 3.5304 1.4684 C.3 1 noname 0.0058 14 C11 1.1103 3.2780 -3.5334 C.2 1 noname -0.0025 15 C12 0.7530 1.2170 -4.9081 C.2 1 noname -0.0290 16 C13 2.7233 4.0716 1.5409 C.2 1 noname -0.0544 17 C14 0.5166 5.1445 2.4343 C.3 1 noname 0.0029 18 N4 -0.8062 4.4830 2.5864 N.3 1 noname -0.3153 19 C15 1.0261 2.6230 -4.7778 C.2 1 noname -0.0147 20 C16 0.2576 0.7448 -6.1912 C.2 1 noname 0.0099 21 C17 3.6284 4.5369 0.5316 C.2 1 noname -0.0596 22 C18 3.2047 3.3330 2.6755 C.2 1 noname -0.0596 23 C19 0.3560 1.3483 -7.4528 C.2 1 noname 0.0275 24 C20 -0.6548 -0.2957 -6.4188 C.2 1 noname -0.0744 25 C21 5.0366 4.2932 0.6595 C.2 1 noname -0.0619 26 C22 4.5949 3.0758 2.8272 C.2 1 noname -0.0619 27 N5 -0.4603 0.7213 -8.2979 N.2 1 noname -0.2990 28 N6 -1.0617 -0.2449 -7.6902 N.3 1 noname -0.0311 29 C23 5.4949 3.5692 1.8159 C.2 1 noname -0.0654 30 H1 0.7765 2.2352 1.8423 H 1 noname 0.0405 31 H2 -0.4818 -1.4611 0.3680 H 1 noname 0.0398 32 H3 -1.3557 -0.8234 -1.0455 H 1 noname 0.0398 33 H4 -0.7693 -2.5040 -1.0455 H 1 noname 0.0398 34 H5 1.5107 -1.4595 0.5427 H 1 noname 0.0398 35 H6 1.8855 -2.6210 -0.7529 H 1 noname 0.0398 36 H7 2.6460 -1.0116 -0.7529 H 1 noname 0.0398 37 H8 0.7625 -0.7101 -3.8427 H 1 noname 0.0637 38 H9 1.3882 4.9565 0.4662 H 1 noname 0.0373 39 H10 -1.3160 4.0957 0.6043 H 1 noname 0.0435 40 H11 -1.5487 2.6862 1.8386 H 1 noname 0.0435 41 H12 1.2878 4.3500 -3.4479 H 1 noname 0.0645 42 H13 1.0414 5.0237 3.3820 H 1 noname 0.0434 43 H14 0.3274 6.1426 2.0394 H 1 noname 0.0434 44 H15 -1.4785 4.6513 3.3212 H 1 noname 0.1222 45 H16 1.1778 3.2264 -5.6728 H 1 noname 0.0629 46 H17 3.2453 5.0768 -0.3343 H 1 noname 0.0625 47 H18 2.5084 2.9642 3.4287 H 1 noname 0.0625 48 H19 0.9835 2.1925 -7.7385 H 1 noname 0.0863 49 H20 -1.0007 -1.0426 -5.7042 H 1 noname 0.0813 50 H21 5.7362 4.6468 -0.0979 H 1 noname 0.0622 51 H22 4.9588 2.5185 3.6905 H 1 noname 0.0622 52 H23 -1.7339 -0.8551 -8.1327 H 1 noname 0.1747 53 H24 6.5636 3.3879 1.9301 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 7 3 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 2 11 6 10 1 12 12 7 1 13 7 13 1 14 10 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 1 19 14 19 1 20 15 20 1 21 15 19 2 22 16 21 2 23 16 22 1 24 17 18 1 25 20 23 1 26 20 24 2 27 21 25 1 28 22 26 2 29 23 27 2 30 24 28 1 31 25 29 2 32 26 29 1 33 27 28 1 34 7 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 9 34 1 39 9 35 1 40 9 36 1 41 11 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1