@MOLECULE 50343242 49 52 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 0.0406 15 N3 -4.7592 -1.2427 1.0557 N.2 1 noname -0.1876 16 C11 -2.7543 -1.7304 2.3467 C.2 1 noname -0.0032 17 C12 -5.5825 -1.3069 2.1405 C.2 1 noname 0.1226 18 C13 -3.5862 -1.7995 3.4689 C.2 1 noname 0.0246 19 O2 -6.9163 -1.1112 2.0683 O.3 1 noname -0.2067 20 N4 -4.9293 -1.5882 3.3092 N.2 1 noname -0.2007 21 C14 -7.5644 -2.3518 1.8286 C.3 1 noname 0.0570 22 C15 -9.0760 -2.1301 1.7468 C.3 1 noname -0.0249 23 C16 -9.7743 -3.4667 1.4886 C.3 1 noname 0.0066 24 C17 -11.2168 -3.2551 1.4104 C.2 1 noname -0.0578 25 C18 -12.0657 -4.3316 1.1806 C.2 1 noname -0.0650 26 C19 -11.7412 -1.9773 1.5659 C.2 1 noname -0.0650 27 C20 -13.4390 -4.1301 1.1062 C.2 1 noname -0.0635 28 C21 -13.1145 -1.7759 1.4916 C.2 1 noname -0.0635 29 C22 -13.9634 -2.8523 1.2617 C.2 1 noname -0.0694 30 H1 2.9201 -1.4145 -4.1576 H 1 noname 0.1394 31 H2 -0.6389 -1.7764 0.8010 H 1 noname 0.0645 32 H3 -3.0669 -0.7108 -3.5627 H 1 noname 0.0646 33 H4 -0.3511 -0.5895 -5.1324 H 1 noname 0.0324 34 H5 0.1858 0.2159 -6.6262 H 1 noname 0.0324 35 H6 -0.1393 -1.5341 -6.6262 H 1 noname 0.0324 36 H7 -4.3607 -0.8985 -1.4083 H 1 noname 0.0630 37 H8 -1.6814 -1.8945 2.4467 H 1 noname 0.0661 38 H9 -3.1904 -2.0165 4.4610 H 1 noname 0.0841 39 H10 -7.2172 -2.6766 0.8478 H 1 noname 0.0573 40 H11 -7.3597 -2.9615 2.7086 H 1 noname 0.0573 41 H12 -9.3982 -1.7918 2.7316 H 1 noname 0.0293 42 H13 -9.2557 -1.5068 0.8707 H 1 noname 0.0293 43 H14 -9.4682 -3.8128 0.5013 H 1 noname 0.0316 44 H15 -9.6108 -4.0977 2.3622 H 1 noname 0.0316 45 H16 -11.6544 -5.3336 1.0586 H 1 noname 0.0625 46 H17 -11.0755 -1.1332 1.7462 H 1 noname 0.0625 47 H18 -14.1046 -4.9742 0.9259 H 1 noname 0.0622 48 H19 -13.5258 -0.7738 1.6135 H 1 noname 0.0622 49 H20 -15.0403 -2.6943 1.2033 H 1 noname 0.0622 @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 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 5 30 1 34 7 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1