@MOLECULE 50352608 40 43 1 SMALL USER_CHARGES @ATOM 1 S1 3.1777 -5.9217 -1.5297 S.3 1 noname -0.1744 2 C1 2.7214 -4.2235 -1.6943 C.2 1 noname 0.0871 3 C2 2.9134 -6.4788 -3.1788 C.2 1 noname 0.0608 4 N1 2.7211 -3.3873 -0.6059 N.3 1 noname -0.1094 5 C3 2.4631 -4.0801 -3.0909 C.2 1 noname 0.0663 6 C4 2.5017 -5.3002 -3.8194 C.2 1 noname 0.0577 7 C5 2.3002 -2.0528 -0.6894 C.2 1 noname 0.1410 8 C6 2.3579 -2.8754 -3.8462 C.2 1 noname 0.0178 9 C7 2.1594 -5.3238 -5.0650 C.1 1 noname 0.0762 10 O1 2.1843 -1.5404 -1.8236 O.2 1 noname -0.2699 11 C8 1.9740 -1.1869 0.5330 C.3 1 noname 0.0851 12 N2 1.8996 -2.7231 -5.1082 N.2 1 noname -0.1573 13 N3 2.9482 -1.7152 -3.4967 N.3 1 noname 0.0006 14 N4 1.8552 -5.3448 -6.1718 N.1 1 noname -0.1814 15 N5 1.6271 0.1216 0.0349 N.3 1 noname -0.1189 16 N6 2.1699 -1.5343 -5.5091 N.2 1 noname -0.1675 17 C9 2.8269 -0.8796 -4.5379 C.2 1 noname -0.0052 18 C10 0.4182 0.4818 -0.5989 C.2 1 noname 0.0188 19 C11 2.7245 1.0458 0.2266 C.2 1 noname 0.1361 20 C12 0.2185 1.8251 -1.0700 C.2 1 noname 0.0295 21 C13 -0.6866 -0.4162 -0.8068 C.2 1 noname -0.0138 22 O2 3.7774 0.6689 0.7850 O.2 1 noname -0.2738 23 C14 2.5806 2.5043 -0.2669 C.3 1 noname 0.0274 24 N7 -0.9675 2.1951 -1.6567 N.2 1 noname -0.2421 25 C15 1.2527 2.8759 -0.9614 C.3 1 noname -0.0005 26 C16 -1.8941 -0.0156 -1.4235 C.2 1 noname -0.0186 27 C17 -2.0088 1.3315 -1.8459 C.2 1 noname -0.0028 28 H1 2.9933 -7.4188 -3.7249 H 1 noname 0.0754 29 H2 3.0380 -3.7626 0.2766 H 1 noname 0.1379 30 H3 1.0751 -1.5841 1.0044 H 1 noname 0.0536 31 H4 2.8857 -1.0611 1.1171 H 1 noname 0.0536 32 H5 3.3986 -1.5097 -2.6163 H 1 noname 0.1553 33 H6 3.1952 0.1452 -4.5862 H 1 noname 0.1033 34 H7 -0.6048 -1.4530 -0.4804 H 1 noname 0.0640 35 H8 2.6117 3.1159 0.6347 H 1 noname 0.0365 36 H9 3.3464 2.6240 -1.0333 H 1 noname 0.0365 37 H10 1.5100 3.1029 -1.9960 H 1 noname 0.0337 38 H11 0.7911 3.6389 -0.3347 H 1 noname 0.0337 39 H12 -2.7107 -0.7228 -1.5688 H 1 noname 0.0639 40 H13 -2.9124 1.7095 -2.3240 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 10 2 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 3 15 11 15 1 16 12 16 1 17 13 17 1 18 15 18 1 19 15 19 1 20 16 17 2 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 23 25 1 29 24 27 2 30 26 27 1 31 3 28 1 32 4 29 1 33 11 30 1 34 11 31 1 35 13 32 1 36 17 33 1 37 21 34 1 38 23 35 1 39 23 36 1 40 25 37 1 41 25 38 1 42 26 39 1 43 27 40 1 @SUBSTRUCTURE 1 noname 1