@MOLECULE 67539781 45 48 1 SMALL USER_CHARGES @ATOM 1 N1 1.9937 2.8809 -0.2010 N.3 1 noname -0.0887 2 N2 0.6956 5.1893 0.3780 N.3 1 noname -0.0589 3 N3 0.6923 1.5436 -1.6229 N.2 1 noname -0.1972 4 N4 -0.4719 6.8751 1.6886 N.2 1 noname -0.2340 5 N5 1.1018 7.4528 0.0274 N.2 1 noname -0.2340 6 N6 0.4960 0.5041 -2.4141 N.2 1 noname -0.1947 7 C1 1.6923 3.0067 1.2174 C.3 1 noname 0.0179 8 C2 2.3199 4.0227 -1.0227 C.3 1 noname 0.0179 9 C3 0.7424 4.2272 1.4840 C.3 1 noname 0.0193 10 C4 0.9931 4.8302 -1.0177 C.3 1 noname 0.0193 11 C5 1.8315 1.7141 -0.8721 C.2 1 noname 0.0453 12 C6 0.3949 6.4882 0.6923 C.2 1 noname 0.0857 13 C7 2.8277 0.6983 -0.9421 C.2 1 noname -0.0086 14 C8 2.6163 -0.4173 -1.7917 C.2 1 noname -0.0091 15 C9 4.0496 0.8042 -0.1500 C.3 1 noname 0.0138 16 C10 1.4192 -0.4986 -2.5470 C.2 1 noname 0.0142 17 C11 1.1882 -1.5701 -3.4017 C.2 1 noname -0.0287 18 C12 -0.5689 8.1950 2.0735 C.2 1 noname 0.0096 19 C13 1.0496 8.7706 0.3620 C.2 1 noname 0.0096 20 C14 0.2108 9.1788 1.4266 C.2 1 noname -0.0296 21 C15 0.4143 -1.3945 -4.5429 C.2 1 noname -0.0332 22 C16 1.7312 -2.8172 -3.1153 C.2 1 noname -0.0332 23 C17 0.1834 -2.4660 -5.3977 C.2 1 noname -0.0526 24 C18 1.5002 -3.8887 -3.9700 C.2 1 noname -0.0526 25 C19 0.7263 -3.7131 -5.1112 C.2 1 noname -0.0513 26 H1 2.5387 3.6896 -2.0372 H 1 noname 0.0448 27 H2 3.0829 4.6299 -0.5356 H 1 noname 0.0448 28 H3 1.2162 2.0918 1.5702 H 1 noname 0.0448 29 H4 2.6372 3.1737 1.7343 H 1 noname 0.0448 30 H5 0.1886 4.2098 -1.4127 H 1 noname 0.0449 31 H6 1.0332 5.7377 -1.6202 H 1 noname 0.0449 32 H7 -0.2642 3.8652 1.6935 H 1 noname 0.0449 33 H8 1.0033 4.7388 2.4104 H 1 noname 0.0449 34 H9 3.3186 -1.1540 -1.8587 H 1 noname 0.0650 35 H10 4.1219 -0.0506 0.5225 H 1 noname 0.0281 36 H11 4.0256 1.7246 0.4335 H 1 noname 0.0281 37 H12 4.9134 0.8178 -0.8146 H 1 noname 0.0281 38 H13 1.6078 9.4554 -0.1476 H 1 noname 0.0841 39 H14 -1.2041 8.4613 2.8259 H 1 noname 0.0841 40 H15 0.1706 10.1555 1.7180 H 1 noname 0.0655 41 H16 0.0159 -0.4794 -4.7532 H 1 noname 0.0629 42 H17 2.2991 -2.9460 -2.2778 H 1 noname 0.0629 43 H18 -0.3845 -2.3372 -6.2351 H 1 noname 0.0622 44 H19 1.8987 -4.8038 -3.7598 H 1 noname 0.0622 45 H20 0.5569 -4.4994 -5.7384 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 8 1 3 1 11 1 4 2 9 1 5 2 10 1 6 2 12 1 7 3 6 1 8 3 11 2 9 4 12 2 10 4 18 1 11 5 12 1 12 5 19 2 13 6 16 2 14 7 9 1 15 7 28 1 16 7 29 1 17 8 10 1 18 8 26 1 19 8 27 1 20 9 32 1 21 9 33 1 22 10 30 1 23 10 31 1 24 11 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 14 34 1 29 15 35 1 30 15 36 1 31 15 37 1 32 16 17 1 33 17 21 2 34 17 22 1 35 18 20 2 36 18 39 1 37 19 20 1 38 19 38 1 39 20 40 1 40 21 23 1 41 21 41 1 42 22 24 2 43 22 42 1 44 23 25 2 45 23 43 1 46 24 25 1 47 24 44 1 48 25 45 1 @SUBSTRUCTURE 1 noname 1