@MOLECULE 125489 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 4.6656 -9.0975 3.3041 O.3 1 noname -0.2686 2 C1 3.9682 -8.6658 4.3764 C.2 1 noname 0.0315 3 C2 3.7997 -9.8077 2.4310 C.3 1 noname 0.0424 4 C3 3.8298 -9.4468 5.5636 C.2 1 noname 0.0011 5 C4 3.3142 -7.3909 4.4041 C.2 1 noname -0.0085 6 N1 3.1138 -8.9887 6.6480 N.2 1 noname -0.2480 7 C5 2.5657 -6.9097 5.5347 C.2 1 noname 0.0119 8 C6 2.4962 -7.7667 6.6536 C.2 1 noname -0.0149 9 N2 1.9613 -5.6805 5.5028 N.3 1 noname 0.0175 10 C7 1.1874 -4.7506 6.1860 C.2 1 noname 0.0637 11 N3 1.0840 -3.7335 5.2735 N.2 1 noname -0.2440 12 C8 0.5226 -4.5753 7.4740 C.2 1 noname 0.0147 13 C9 0.4070 -2.5647 5.4716 C.2 1 noname 0.0221 14 C10 0.4300 -5.4166 8.6265 C.2 1 noname 0.0827 15 C11 -0.1801 -3.3366 7.6509 C.2 1 noname 0.0078 16 C12 -0.2583 -2.3244 6.6874 C.2 1 noname -0.0223 17 N4 -0.2719 -5.0174 9.7456 N.2 1 noname -0.2171 18 N5 1.0225 -6.6339 8.6717 N.2 1 noname -0.2385 19 C13 -0.9911 -1.0854 6.9313 C.3 1 noname 0.0856 20 C14 -0.3752 -5.7937 10.8492 C.2 1 noname 0.0964 21 C15 0.9424 -7.4440 9.7614 C.2 1 noname 0.0686 22 O2 -2.3545 -1.3852 7.1913 O.3 1 noname -0.3856 23 C16 -0.3880 -0.3654 8.1391 C.3 1 noname -0.0320 24 C17 -0.8932 -0.1839 5.6990 C.3 1 noname -0.0320 25 N6 0.2401 -7.0060 10.8378 N.2 1 noname -0.2273 26 N7 -1.0637 -5.3797 11.9216 N.3 1 noname -0.0771 27 C18 1.5946 -8.7502 9.7733 C.3 1 noname 0.0696 28 H1 3.0897 -10.3902 3.0181 H 1 noname 0.0535 29 H2 3.2580 -9.1010 1.8024 H 1 noname 0.0535 30 H3 4.3869 -10.4772 1.8024 H 1 noname 0.0535 31 H4 4.2891 -10.4319 5.6453 H 1 noname 0.0867 32 H5 3.3896 -6.7558 3.5215 H 1 noname 0.0668 33 H6 1.9485 -7.4758 7.5499 H 1 noname 0.0856 34 H7 2.1770 -5.2995 4.5926 H 1 noname 0.1358 35 H8 0.3977 -1.8301 4.6664 H 1 noname 0.0843 36 H9 -0.6959 -3.1497 8.5928 H 1 noname 0.0635 37 H10 -2.4999 -1.4172 8.1396 H 1 noname 0.2112 38 H11 -0.0287 -1.1013 8.8586 H 1 noname 0.0263 39 H12 0.4435 0.2589 7.8120 H 1 noname 0.0263 40 H13 -1.1490 0.2589 8.6072 H 1 noname 0.0263 41 H14 -0.8219 -0.8001 4.8027 H 1 noname 0.0263 42 H15 -1.7811 0.4453 5.6376 H 1 noname 0.0263 43 H16 -0.0067 0.4453 5.7787 H 1 noname 0.0263 44 H17 -0.5872 -5.2237 12.7983 H 1 noname 0.1273 45 H18 -2.0593 -5.2237 11.8533 H 1 noname 0.1273 46 H19 1.7531 -9.0677 10.8039 H 1 noname 0.0312 47 H20 0.9625 -9.4766 9.2625 H 1 noname 0.0312 48 H21 2.5550 -8.6815 9.2625 H 1 noname 0.0312 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 1 29 21 25 1 30 3 28 1 31 3 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 8 33 1 36 9 34 1 37 13 35 1 38 15 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @SUBSTRUCTURE 1 noname 1