@MOLECULE 57398987 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7073 0.5314 -6.2284 O.3 1 noname -0.3956 2 O2 1.9924 -0.7065 1.9175 O.3 1 noname -0.2260 3 O3 0.6186 0.2993 2.9377 O.2 1 noname -0.2573 4 N1 -1.8025 0.8364 -2.5372 N.3 1 noname -0.1419 5 N2 2.2961 1.1785 -2.3533 N.3 1 noname -0.3022 6 N3 0.7587 -0.5393 2.1412 N.2 1 noname -0.2153 7 C1 -1.2759 1.6491 -3.5934 C.3 1 noname 0.0204 8 C2 -1.7450 1.0664 -4.9366 C.3 1 noname 0.0036 9 C3 0.2689 1.7576 -3.6007 C.3 1 noname -0.0168 10 C4 0.9271 1.6831 -2.1933 C.3 1 noname 0.0374 11 C5 0.1996 0.8700 -1.1778 C.2 1 noname -0.0385 12 C6 -1.1635 0.4886 -1.3792 C.2 1 noname -0.0260 13 C7 -3.2741 1.0695 -4.9878 C.3 1 noname 0.0498 14 C8 -1.2330 -0.3686 -5.0767 C.3 1 noname -0.0562 15 C9 -1.1946 1.9183 -6.0821 C.3 1 noname -0.0562 16 C10 0.8699 0.5355 0.0516 C.2 1 noname -0.0031 17 C11 -1.8940 -0.2165 -0.3730 C.2 1 noname -0.0491 18 C12 3.0526 2.0861 -3.2144 C.3 1 noname -0.0130 19 C13 2.2575 -0.1508 -2.9609 C.3 1 noname -0.0130 20 C14 0.1590 -0.1931 1.0350 C.2 1 noname -0.0129 21 C15 -1.2069 -0.5531 0.8295 C.2 1 noname -0.0116 22 H1 -1.6889 2.6532 -3.4759 H 1 noname 0.0475 23 H2 0.5657 2.6842 -4.0921 H 1 noname 0.0302 24 H3 0.6291 0.8863 -4.1478 H 1 noname 0.0302 25 H4 0.9875 2.6893 -1.7853 H 1 noname 0.0519 26 H5 -2.7088 1.1167 -2.3347 H 1 noname 0.1284 27 H6 -3.6662 0.4626 -4.1717 H 1 noname 0.0569 28 H7 -3.6389 2.0919 -4.8880 H 1 noname 0.0569 29 H8 -1.5271 1.5052 -7.0344 H 1 noname 0.0237 30 H9 -1.5655 -0.7817 -6.0290 H 1 noname 0.0237 31 H10 -1.6251 -0.9755 -4.2606 H 1 noname 0.0237 32 H11 -0.1436 -0.3709 -5.0402 H 1 noname 0.0237 33 H12 -1.5593 2.9406 -5.9824 H 1 noname 0.0237 34 H13 -0.1052 1.9161 -6.0457 H 1 noname 0.0237 35 H14 1.8371 0.8176 0.2106 H 1 noname 0.0660 36 H15 -2.8725 -0.4697 -0.5107 H 1 noname 0.0640 37 H16 4.0692 1.7113 -3.3332 H 1 noname 0.0394 38 H17 3.2742 -0.5255 -3.0797 H 1 noname 0.0394 39 H18 1.6936 -0.8275 -2.3189 H 1 noname 0.0394 40 H19 1.7762 -0.0903 -3.9370 H 1 noname 0.0394 41 H20 3.0813 3.0771 -2.7614 H 1 noname 0.0394 42 H21 2.5712 2.1466 -4.1904 H 1 noname 0.0394 43 H22 -1.7029 -1.0633 1.5604 H 1 noname 0.0656 44 H23 -4.6868 0.5334 -6.2612 H 1 noname 0.2100 45 H24 2.4427 -0.9665 2.7482 H 1 noname 0.2597 46 H25 0.3888 -1.3367 2.4598 H 1 noname 0.2774 @BOND 1 1 13 1 2 1 44 1 3 2 6 1 4 2 45 1 5 3 6 2 6 4 7 1 7 4 12 1 8 4 26 1 9 10 5 1 10 5 18 1 11 5 19 1 12 6 20 1 13 6 46 1 14 7 8 1 15 7 9 1 16 7 22 1 17 8 13 1 18 8 14 1 19 8 15 1 20 9 10 1 21 9 23 1 22 9 24 1 23 10 11 1 24 10 25 1 25 11 12 2 26 11 16 1 27 12 17 1 28 13 27 1 29 13 28 1 30 14 30 1 31 14 31 1 32 14 32 1 33 15 29 1 34 15 33 1 35 15 34 1 36 16 20 2 37 16 35 1 38 17 21 2 39 17 36 1 40 18 37 1 41 18 41 1 42 18 42 1 43 19 38 1 44 19 39 1 45 19 40 1 46 20 21 1 47 21 43 1 @SUBSTRUCTURE 1 noname 1