@MOLECULE 50343237 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 1.1781 -1.6159 -1.7392 S.3 1 noname -0.1494 2 C1 1.0036 -1.2756 -3.4673 C.2 1 noname 0.1125 3 C2 -0.5170 -1.4413 -1.3234 C.2 1 noname 0.0502 4 N1 -0.3317 -1.0644 -3.6118 N.2 1 noname -0.1898 5 N2 1.9579 -1.2357 -4.4071 N.3 1 noname -0.0936 6 C3 -1.1701 -1.1400 -2.5379 C.2 1 noname 0.0420 7 C4 -1.1919 -1.5477 -0.1100 C.2 1 noname 0.0149 8 C5 1.6356 -0.9586 -5.6779 C.2 1 noname 0.1372 9 C6 -2.5704 -0.9364 -2.6190 C.2 1 noname -0.0003 10 C7 -2.6186 -1.3434 -0.1349 C.2 1 noname -0.0142 11 O1 2.5258 -0.9214 -6.5546 O.2 1 noname -0.2752 12 C8 0.2446 -0.7002 -6.0385 C.3 1 noname 0.0099 13 C9 -3.2809 -1.0461 -1.3891 C.2 1 noname -0.0153 14 C10 -3.3926 -1.4363 1.0874 C.2 1 noname 0.0408 15 N3 -4.7592 -1.2427 1.0557 N.2 1 noname -0.1871 16 C11 -2.7543 -1.7304 2.3467 C.2 1 noname -0.0029 17 C12 -5.5825 -1.3069 2.1405 C.2 1 noname 0.1229 18 C13 -3.5862 -1.7995 3.4689 C.2 1 noname 0.0247 19 O2 -6.9163 -1.1112 2.0683 O.3 1 noname -0.2034 20 N4 -4.9293 -1.5882 3.3092 N.2 1 noname -0.2002 21 C14 -7.5644 -2.3518 1.8286 C.3 1 noname 0.0817 22 C15 -9.0069 -2.1402 1.7505 C.2 1 noname -0.0522 23 C16 -9.8558 -3.2166 1.5206 C.2 1 noname -0.0516 24 C17 -9.5313 -0.8624 1.9060 C.2 1 noname -0.0516 25 C18 -11.2291 -3.0152 1.4462 C.2 1 noname -0.0634 26 C19 -10.9046 -0.6609 1.8316 C.2 1 noname -0.0634 27 C20 -11.7535 -1.7373 1.6017 C.2 1 noname -0.0585 28 C21 -13.1960 -1.5258 1.5236 C.3 1 noname -0.0023 29 H1 2.9201 -1.4145 -4.1576 H 1 noname 0.1394 30 H2 -0.6389 -1.7764 0.8010 H 1 noname 0.0645 31 H3 -3.0669 -0.7108 -3.5627 H 1 noname 0.0646 32 H4 -0.3511 -0.5895 -5.1324 H 1 noname 0.0324 33 H5 0.1858 0.2159 -6.6262 H 1 noname 0.0324 34 H6 -0.1393 -1.5341 -6.6262 H 1 noname 0.0324 35 H7 -4.3607 -0.8985 -1.4083 H 1 noname 0.0630 36 H8 -1.6814 -1.8945 2.4467 H 1 noname 0.0661 37 H9 -3.1904 -2.0165 4.4610 H 1 noname 0.0841 38 H10 -7.2328 -2.6852 0.8453 H 1 noname 0.0624 39 H11 -7.3754 -2.9701 2.7061 H 1 noname 0.0624 40 H12 -9.4445 -4.2187 1.3987 H 1 noname 0.0626 41 H13 -8.8656 -0.0183 2.0863 H 1 noname 0.0626 42 H14 -11.8947 -3.8593 1.2660 H 1 noname 0.0625 43 H15 -11.3159 0.3411 1.9536 H 1 noname 0.0625 44 H16 -13.6094 -1.4651 2.5304 H 1 noname 0.0279 45 H17 -13.3986 -0.5965 0.9911 H 1 noname 0.0279 46 H18 -13.6569 -2.3577 0.9911 H 1 noname 0.0279 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 5 29 1 33 7 30 1 34 9 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 16 36 1 40 18 37 1 41 21 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 28 44 1 48 28 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1