@MOLECULE 57369780 44 47 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0757 2.3844 2.2872 O.3 1 noname -0.3866 2 N1 0.4116 -0.1637 0.9304 N.3 1 noname -0.2968 3 N2 -4.5315 -1.6716 0.8019 N.2 1 noname -0.2476 4 C1 2.1148 1.7701 1.2055 C.3 1 noname -0.0311 5 C2 -0.1418 0.9063 1.8826 C.3 1 noname 0.0402 6 C3 0.8418 2.1234 2.0457 C.3 1 noname -0.0312 7 C4 2.7336 0.3688 1.6559 C.3 1 noname -0.0078 8 C5 1.6424 1.6667 -0.2964 C.3 1 noname -0.0369 9 C6 1.6588 -0.7664 1.5169 C.3 1 noname 0.0052 10 C7 0.7409 0.3841 -0.4475 C.3 1 noname -0.0011 11 C8 -1.5402 1.3937 1.4140 C.3 1 noname 0.0953 12 C9 3.3396 0.3040 3.0720 C.2 1 noname -0.0924 13 C10 -2.5944 0.3228 1.2277 C.2 1 noname -0.0150 14 C11 4.3512 1.1029 3.3997 C.2 1 noname -0.0973 15 C12 -3.8251 0.6565 0.5690 C.2 1 noname 0.0094 16 C13 -2.3605 -1.0428 1.5976 C.2 1 noname -0.0202 17 C14 -4.7910 -0.4079 0.3500 C.2 1 noname 0.0321 18 C15 -4.0991 1.9714 0.0631 C.2 1 noname -0.0364 19 C16 -3.3465 -2.0427 1.3957 C.2 1 noname -0.0044 20 C17 -5.9958 -0.1678 -0.3791 C.2 1 noname -0.0151 21 C18 -5.2455 2.1788 -0.7395 C.2 1 noname -0.0581 22 C19 -6.1629 1.1209 -0.9464 C.2 1 noname -0.0504 23 H1 2.8345 2.5848 1.2941 H 1 noname 0.0310 24 H2 -0.3071 0.4934 2.8802 H 1 noname 0.0497 25 H3 0.3773 3.0226 1.6409 H 1 noname 0.0286 26 H4 1.0088 2.2973 3.1086 H 1 noname 0.0286 27 H5 3.5487 0.1169 0.9736 H 1 noname 0.0361 28 H6 1.0617 2.5517 -0.5563 H 1 noname 0.0282 29 H7 2.4881 1.5660 -0.9767 H 1 noname 0.0282 30 H8 2.0348 -1.5432 0.8510 H 1 noname 0.0436 31 H9 1.4183 -1.1434 2.5109 H 1 noname 0.0436 32 H10 -0.1821 0.6476 -0.9639 H 1 noname 0.0430 33 H11 1.2902 -0.3863 -0.9886 H 1 noname 0.0430 34 H12 -1.4102 1.8884 0.4455 H 1 noname 0.0668 35 H13 2.9758 -0.3323 3.7375 H 1 noname 0.0573 36 H14 -2.1665 2.0108 3.1886 H 1 noname 0.2109 37 H15 4.7150 1.7392 2.7342 H 1 noname 0.0534 38 H16 4.7403 1.0613 4.3090 H 1 noname 0.0534 39 H17 -1.4661 -1.3008 2.0147 H 1 noname 0.0642 40 H18 -3.4741 2.7478 0.2800 H 1 noname 0.0629 41 H19 -3.1822 -3.0078 1.6821 H 1 noname 0.0839 42 H20 -6.7055 -0.8924 -0.4870 H 1 noname 0.0645 43 H21 -5.4106 3.0893 -1.1685 H 1 noname 0.0622 44 H22 -6.9814 1.2935 -1.5301 H 1 noname 0.0623 @BOND 1 11 1 1 2 1 36 1 3 2 5 1 4 2 9 1 5 2 10 1 6 3 17 1 7 3 19 2 8 4 6 1 9 4 7 1 10 4 8 1 11 4 23 1 12 5 6 1 13 5 11 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 12 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 12 14 2 30 12 35 1 31 13 15 1 32 13 16 2 33 14 37 1 34 14 38 1 35 15 17 1 36 15 18 2 37 16 19 1 38 16 39 1 39 17 20 2 40 18 21 1 41 18 40 1 42 19 41 1 43 20 22 1 44 20 42 1 45 21 22 2 46 21 43 1 47 22 44 1 @SUBSTRUCTURE 1 noname 1