@MOLECULE 76965058 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6762 -0.2422 0.4145 O.3 1 noname -0.1992 2 O2 -3.8727 -0.3726 0.7643 O.2 1 noname -0.2545 3 N1 -0.0857 0.3577 3.8202 N.3 1 noname -0.3089 4 C1 -0.2240 -0.0386 0.5139 C.3 1 noname 0.1106 5 C2 0.2736 -1.0747 1.6516 C.3 1 noname 0.0030 6 C3 0.1304 1.5288 0.6925 C.3 1 noname 0.0067 7 C4 -0.3096 -0.9577 3.1256 C.3 1 noname 0.0033 8 C5 0.5205 -0.3393 -0.8090 C.2 1 noname -0.0405 9 C6 0.1677 -2.6011 1.2635 C.3 1 noname -0.0582 10 C7 -0.6460 2.5877 -0.0472 C.2 1 noname -0.0536 11 C8 1.9442 -0.4916 -0.8223 C.2 1 noname -0.0477 12 C9 -0.0795 -0.3498 -2.0947 C.2 1 noname -0.0477 13 C10 -0.7842 0.4097 5.1594 C.3 1 noname -0.0136 14 C11 1.3548 0.7978 3.9273 C.3 1 noname -0.0136 15 C12 -0.4691 3.9680 0.2560 C.2 1 noname -0.0563 16 C13 -1.5303 2.3221 -1.1157 C.2 1 noname -0.0563 17 C14 -2.7935 0.1253 1.1177 C.2 1 noname 0.1417 18 C15 2.7005 -0.5657 -1.9979 C.2 1 noname -0.0580 19 C16 0.6730 -0.3384 -3.2815 C.2 1 noname -0.0580 20 C17 2.0721 -0.4443 -3.2407 C.2 1 noname -0.0610 21 C18 -0.9124 4.9825 -0.6280 C.2 1 noname -0.0603 22 C19 -1.9064 3.2957 -2.0438 C.2 1 noname -0.0603 23 C20 -2.8379 1.0549 2.2700 C.3 1 noname 0.0221 24 C21 -1.5698 4.6338 -1.8197 C.2 1 noname -0.0616 25 H1 1.3509 -0.9227 1.7823 H 1 noname 0.0346 26 H2 0.0399 1.8466 1.7242 H 1 noname 0.0349 27 H3 1.1903 1.7353 0.4428 H 1 noname 0.0349 28 H4 -1.3734 -1.2227 3.0988 H 1 noname 0.0434 29 H5 0.1284 -1.7498 3.7554 H 1 noname 0.0434 30 H6 0.5810 -3.2322 2.0578 H 1 noname 0.0235 31 H7 -0.8681 -2.9061 1.0969 H 1 noname 0.0235 32 H8 0.7680 -2.8357 0.3811 H 1 noname 0.0235 33 H9 2.4830 -0.5124 0.0364 H 1 noname 0.0626 34 H10 -1.1038 -0.3308 -2.1952 H 1 noname 0.0626 35 H11 -0.7458 1.4317 5.5403 H 1 noname 0.0394 36 H12 -1.8475 0.1546 5.0911 H 1 noname 0.0394 37 H13 -0.3436 -0.2617 5.9184 H 1 noname 0.0394 38 H14 1.3894 1.7882 4.3896 H 1 noname 0.0394 39 H15 1.8484 0.8766 2.9494 H 1 noname 0.0394 40 H16 1.9802 0.1200 4.5233 H 1 noname 0.0394 41 H17 0.0042 4.2115 1.1267 H 1 noname 0.0625 42 H18 -1.9120 1.4095 -1.2558 H 1 noname 0.0625 43 H19 3.7166 -0.6786 -1.9445 H 1 noname 0.0622 44 H20 0.2238 -0.2485 -4.2051 H 1 noname 0.0622 45 H21 2.6371 -0.4417 -4.0957 H 1 noname 0.0622 46 H22 -0.7425 5.9744 -0.4283 H 1 noname 0.0622 47 H23 -2.4155 3.0167 -2.8911 H 1 noname 0.0622 48 H24 -3.3602 1.9869 2.0527 H 1 noname 0.0336 49 H25 -3.2897 0.5985 3.1368 H 1 noname 0.0336 50 H26 -1.8428 1.3576 2.5527 H 1 noname 0.0336 51 H27 -1.8065 5.3452 -2.5330 H 1 noname 0.0622 @BOND 1 4 1 1 2 1 17 1 3 2 17 2 4 3 7 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 5 25 1 13 6 10 1 14 6 26 1 15 6 27 1 16 7 28 1 17 7 29 1 18 8 11 2 19 8 12 1 20 9 30 1 21 9 31 1 22 9 32 1 23 10 15 2 24 10 16 1 25 11 18 1 26 11 33 1 27 12 19 2 28 12 34 1 29 13 35 1 30 13 36 1 31 13 37 1 32 14 38 1 33 14 39 1 34 14 40 1 35 15 21 1 36 15 41 1 37 16 22 2 38 16 42 1 39 17 23 1 40 18 20 2 41 18 43 1 42 19 20 1 43 19 44 1 44 20 45 1 45 21 24 2 46 21 46 1 47 22 24 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 24 51 1 @SUBSTRUCTURE 1 noname 1