@MOLECULE 71586908 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.8786 2.5555 -2.2177 O.3 1 noname -0.2414 2 O2 3.4236 -1.3127 -0.3457 O.2 1 noname -0.2949 3 N1 -0.0978 -5.7924 -0.3541 N.3 1 noname -0.3025 4 N2 2.1306 -2.9078 0.2579 N.3 1 noname -0.0760 5 N3 -0.6208 1.5473 -0.7124 N.2 1 noname -0.2075 6 C1 1.0462 -4.9067 -0.5647 C.3 1 noname 0.0112 7 C2 1.0109 -3.7747 0.4640 C.3 1 noname 0.0158 8 C3 -0.0641 -6.8741 -1.3371 C.3 1 noname -0.0046 9 C4 -1.3373 -5.0326 -0.5079 C.3 1 noname -0.0046 10 C5 1.2331 -7.6693 -1.1761 C.3 1 noname -0.0524 11 C6 -2.5344 -5.9595 -0.2875 C.3 1 noname -0.0524 12 C7 1.2344 -0.5195 -0.1193 C.2 1 noname 0.0210 13 C8 2.2364 -1.5753 -0.0395 C.2 1 noname 0.0193 14 C9 0.0065 -0.4015 0.5903 C.2 1 noname 0.0106 15 C10 -0.9386 0.6128 0.2168 C.2 1 noname 0.0422 16 C11 1.4968 0.5104 -1.0684 C.2 1 noname 0.0363 17 C12 0.5851 1.5570 -1.3272 C.2 1 noname 0.0668 18 C13 1.7825 4.7688 -2.6257 C.3 1 noname -0.0293 19 C14 1.4818 3.6954 -1.5777 C.3 1 noname 0.0551 20 C15 -0.3440 -1.2124 1.6920 C.2 1 noname -0.0289 21 C16 2.4236 5.9802 -1.9456 C.3 1 noname -0.0539 22 C17 -2.2209 0.6675 0.7944 C.2 1 noname -0.0082 23 C18 -1.6595 -1.2329 2.1924 C.2 1 noname -0.0524 24 C19 -2.5934 -0.2888 1.7504 C.2 1 noname -0.0439 25 C20 2.7243 7.0536 -2.9936 C.3 1 noname -0.0653 26 H1 1.0001 -4.4863 -1.5693 H 1 noname 0.0443 27 H2 1.9703 -5.4733 -0.4500 H 1 noname 0.0443 28 H3 0.0868 -3.2082 0.3493 H 1 noname 0.0446 29 H4 1.0571 -4.1952 1.4686 H 1 noname 0.0446 30 H5 -0.9169 -7.5345 -1.1801 H 1 noname 0.0427 31 H6 -0.1102 -6.4537 -2.3417 H 1 noname 0.0427 32 H7 -1.3834 -4.6121 -1.5125 H 1 noname 0.0427 33 H8 -1.3624 -4.2261 0.2250 H 1 noname 0.0427 34 H9 2.9873 -3.3540 0.3466 H 1 noname 0.1313 35 H10 -3.4585 -5.3929 -0.4022 H 1 noname 0.0243 36 H11 -2.5093 -6.7659 -1.0204 H 1 noname 0.0243 37 H12 -2.4883 -6.3799 0.7171 H 1 noname 0.0243 38 H13 1.2582 -8.4758 -1.9090 H 1 noname 0.0243 39 H14 1.2792 -8.0898 -0.1715 H 1 noname 0.0243 40 H15 2.0860 -7.0090 -1.3331 H 1 noname 0.0243 41 H16 2.3638 0.5285 -1.5973 H 1 noname 0.0675 42 H17 0.8550 5.0730 -3.1107 H 1 noname 0.0290 43 H18 2.4677 4.3663 -3.3718 H 1 noname 0.0290 44 H19 0.7967 4.0980 -0.8316 H 1 noname 0.0572 45 H20 2.4093 3.3912 -1.0927 H 1 noname 0.0572 46 H21 0.3538 -1.7999 2.1230 H 1 noname 0.0629 47 H22 1.7385 6.3827 -1.1995 H 1 noname 0.0264 48 H23 3.3511 5.6760 -1.4606 H 1 noname 0.0264 49 H24 -2.9060 1.3996 0.5234 H 1 noname 0.0645 50 H25 -1.9370 -1.9351 2.8680 H 1 noname 0.0622 51 H26 -3.5626 -0.3068 2.0937 H 1 noname 0.0623 52 H27 3.1810 7.9166 -2.5091 H 1 noname 0.0230 53 H28 1.7968 7.3578 -3.4786 H 1 noname 0.0230 54 H29 3.4094 6.6510 -3.7397 H 1 noname 0.0230 @BOND 1 1 17 1 2 1 19 1 3 2 13 2 4 3 6 1 5 3 8 1 6 3 9 1 7 4 7 1 8 4 13 1 9 4 34 1 10 5 15 1 11 5 17 2 12 6 7 1 13 6 26 1 14 6 27 1 15 7 28 1 16 7 29 1 17 8 10 1 18 8 30 1 19 8 31 1 20 9 11 1 21 9 32 1 22 9 33 1 23 10 38 1 24 10 39 1 25 10 40 1 26 11 35 1 27 11 36 1 28 11 37 1 29 12 13 1 30 12 14 1 31 12 16 2 32 14 15 1 33 14 20 2 34 15 22 2 35 16 17 1 36 16 41 1 37 18 19 1 38 18 21 1 39 18 42 1 40 18 43 1 41 19 44 1 42 19 45 1 43 20 23 1 44 20 46 1 45 21 25 1 46 21 47 1 47 21 48 1 48 22 24 1 49 22 49 1 50 23 24 2 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1