@MOLECULE 127461 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9198 2.1311 3.2399 O.2 1 noname -0.2508 2 C1 -2.0101 1.4818 2.1755 C.2 1 noname 0.1318 3 N1 -1.5213 0.2387 1.9991 N.3 1 noname -0.0957 4 N2 -2.6102 1.9359 1.0540 N.3 1 noname -0.1027 5 C2 -1.8376 -0.0905 0.7311 C.2 1 noname 0.0662 6 C3 -0.8273 -0.5493 2.9401 C.3 1 noname 0.0439 7 C4 -2.5001 0.9811 0.1304 C.2 1 noname 0.0539 8 C5 -3.2372 3.1882 0.8904 C.3 1 noname 0.0008 9 C6 -1.6933 -1.3004 0.0300 C.2 1 noname 0.0550 10 C7 0.6740 -0.2780 2.8241 C.3 1 noname 0.0594 11 C8 -1.3020 -0.1955 4.3508 C.3 1 noname -0.0464 12 C9 -2.8823 0.9702 -1.2350 C.2 1 noname 0.0381 13 N3 -1.4134 -2.4735 0.6429 N.2 1 noname -0.2147 14 C10 -2.0710 -1.3006 -1.3501 C.2 1 noname 0.0292 15 O2 1.1147 -0.6064 1.5148 O.3 1 noname -0.3946 16 N4 -2.6303 -0.1826 -1.9266 N.2 1 noname -0.2293 17 C11 -1.4926 -3.6784 -0.0043 C.2 1 noname 0.0272 18 C12 -1.9615 -2.4935 -2.1061 C.2 1 noname 0.0057 19 C13 -1.6114 -4.8535 0.8216 C.2 1 noname -0.0031 20 C14 -1.6464 -3.6861 -1.4188 C.2 1 noname 0.0001 21 C15 -2.1741 -4.7757 2.1406 C.2 1 noname 0.0327 22 C16 -1.3311 -6.1862 0.3933 C.2 1 noname 0.0327 23 N5 -2.3945 -5.8786 2.9195 N.2 1 noname -0.2294 24 N6 -1.5608 -7.2694 1.2016 N.2 1 noname -0.2294 25 C17 -2.0802 -7.1273 2.4578 C.2 1 noname 0.0888 26 N7 -2.2800 -8.2031 3.2314 N.3 1 noname -0.0796 27 H1 -1.0698 -1.5802 2.6819 H 1 noname 0.0497 28 H2 -3.4521 3.6175 1.8689 H 1 noname 0.0404 29 H3 -2.5762 3.8560 0.3378 H 1 noname 0.0404 30 H4 -4.1678 3.0591 0.3378 H 1 noname 0.0404 31 H5 0.8317 0.7960 2.9232 H 1 noname 0.0580 32 H6 1.1942 -0.9687 3.4878 H 1 noname 0.0580 33 H7 -1.4906 -1.1113 4.9111 H 1 noname 0.0247 34 H8 -0.5333 0.3884 4.8571 H 1 noname 0.0247 35 H9 -2.2204 0.3884 4.2894 H 1 noname 0.0247 36 H10 -3.3528 1.8170 -1.7347 H 1 noname 0.0857 37 H11 1.1472 -1.5610 1.4181 H 1 noname 0.2100 38 H12 -2.1151 -2.4937 -3.1852 H 1 noname 0.0646 39 H13 -1.5218 -4.6123 -1.9799 H 1 noname 0.0646 40 H14 -2.4521 -3.8173 2.5791 H 1 noname 0.0848 41 H15 -0.9225 -6.3861 -0.5973 H 1 noname 0.0848 42 H16 -3.2153 -8.4488 3.5229 H 1 noname 0.1273 43 H17 -1.4953 -8.7683 3.5229 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 6 27 1 31 8 28 1 32 8 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 15 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 26 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1