@MOLECULE 56965742 44 45 1 SMALL USER_CHARGES @ATOM 1 N1 1.3718 1.8034 1.2849 N.3 1 noname -0.1329 2 N2 2.5737 -1.9224 1.5836 N.3 1 noname -0.3238 3 C1 2.8217 1.6921 1.0844 C.3 1 noname 0.0031 4 C2 0.7038 2.9053 0.5890 C.3 1 noname 0.0031 5 C3 3.6406 3.0004 0.8334 C.3 1 noname -0.0400 6 C4 1.2968 4.2867 0.9811 C.3 1 noname -0.0400 7 C5 2.8425 4.3005 1.1836 C.3 1 noname -0.0508 8 C6 0.6744 0.9657 2.1759 C.2 1 noname -0.0251 9 C7 1.5219 -1.0883 1.0045 C.3 1 noname 0.0314 10 C8 0.7417 -0.4754 2.0756 C.2 1 noname -0.0551 11 C9 0.6053 -1.9529 0.1365 C.3 1 noname -0.0314 12 C10 1.4228 -2.5952 -0.9860 C.3 1 noname -0.0453 13 C11 -0.1072 1.5575 3.2333 C.2 1 noname -0.0655 14 C12 0.0540 -1.3063 3.0123 C.2 1 noname -0.0554 15 C13 0.5063 -3.4598 -1.8539 C.3 1 noname -0.0627 16 C14 2.0561 -1.5001 -1.8465 C.3 1 noname -0.0627 17 C15 -0.8004 0.7480 4.1755 C.2 1 noname -0.0641 18 C16 -0.7010 -0.6692 4.0478 C.2 1 noname -0.0893 19 H1 -0.3613 2.8883 0.8200 H 1 noname 0.0434 20 H2 0.9246 2.7916 -0.4723 H 1 noname 0.0434 21 H3 3.0244 0.9779 0.2863 H 1 noname 0.0434 22 H4 3.1914 1.2078 1.9882 H 1 noname 0.0434 23 H5 3.9557 3.0373 -0.2094 H 1 noname 0.0280 24 H6 4.5716 2.9712 1.3994 H 1 noname 0.0280 25 H7 0.8086 4.6481 1.8862 H 1 noname 0.0280 26 H8 1.0365 4.9664 0.1697 H 1 noname 0.0280 27 H9 3.0724 4.6039 2.2050 H 1 noname 0.0267 28 H10 3.2531 5.1183 0.5915 H 1 noname 0.0267 29 H11 1.9730 -0.3081 0.3914 H 1 noname 0.0514 30 H12 -0.1789 -1.3310 -0.2952 H 1 noname 0.0288 31 H13 0.1541 -2.7330 0.7496 H 1 noname 0.0288 32 H14 2.2070 -3.2170 -0.5542 H 1 noname 0.0298 33 H15 -0.1640 2.5732 3.3069 H 1 noname 0.0639 34 H16 0.0996 -2.3231 2.9451 H 1 noname 0.0626 35 H17 2.1507 -2.6539 2.1584 H 1 noname 0.1190 36 H18 3.1198 -2.3514 0.8338 H 1 noname 0.1190 37 H19 2.6385 -1.9577 -2.6462 H 1 noname 0.0233 38 H20 1.2719 -0.8782 -2.2783 H 1 noname 0.0233 39 H21 2.7091 -0.8841 -1.2282 H 1 noname 0.0233 40 H22 1.0887 -3.9174 -2.6536 H 1 noname 0.0233 41 H23 -0.2780 -2.8379 -2.2856 H 1 noname 0.0233 42 H24 0.0551 -4.2399 -1.2408 H 1 noname 0.0233 43 H25 -1.3533 1.1694 4.9219 H 1 noname 0.0623 44 H26 -1.1900 -1.2548 4.7248 H 1 noname 0.0622 @BOND 1 1 3 1 2 1 4 1 3 1 8 1 4 9 2 1 5 2 35 1 6 2 36 1 7 3 5 1 8 3 21 1 9 3 22 1 10 4 6 1 11 4 19 1 12 4 20 1 13 5 7 1 14 5 23 1 15 5 24 1 16 6 7 1 17 6 25 1 18 6 26 1 19 7 27 1 20 7 28 1 21 8 10 1 22 8 13 2 23 9 10 1 24 9 11 1 25 9 29 1 26 10 14 2 27 11 12 1 28 11 30 1 29 11 31 1 30 12 15 1 31 12 16 1 32 12 32 1 33 13 17 1 34 13 33 1 35 14 18 1 36 14 34 1 37 15 40 1 38 15 41 1 39 15 42 1 40 16 37 1 41 16 38 1 42 16 39 1 43 17 18 2 44 17 43 1 45 18 44 1 @SUBSTRUCTURE 1 noname 1