@MOLECULE 71587468 79 78 1 SMALL USER_CHARGES @ATOM 1 O1 -9.1537 2.9457 14.6649 O.3 1 noname 0.0000 2 O2 -0.7029 4.1637 1.1488 O.2 1 noname 0.0000 3 N1 4.2311 3.9584 4.9194 N.3 1 noname 0.0000 4 N2 -0.1402 5.0402 3.1358 N.3 1 noname 0.0000 5 C1 3.5044 4.4936 3.7692 C.3 1 noname 0.0000 6 C2 -7.6957 2.8472 11.2128 C.3 1 noname 0.0000 7 C3 -7.7861 3.2036 12.6980 C.3 1 noname 0.0000 8 C4 -6.4119 3.4358 10.6243 C.3 1 noname 0.0000 9 C5 -9.0699 2.6150 13.2865 C.3 1 noname 0.0000 10 C6 -6.3215 3.0795 9.1391 C.3 1 noname 0.0000 11 C7 -5.0377 3.6681 8.5506 C.3 1 noname 0.0000 12 C8 -10.2801 3.1916 12.5491 C.3 1 noname 0.0000 13 C9 2.0035 4.4866 4.0660 C.3 1 noname 0.0000 14 C10 -4.9474 3.3117 7.0654 C.3 1 noname 0.0000 15 C11 -3.6636 3.9003 6.4769 C.3 1 noname 0.0000 16 C12 -11.5639 2.6030 13.1376 C.3 1 noname 0.0000 17 C13 5.6653 3.9652 4.6358 C.3 1 noname 0.0000 18 C14 3.7921 2.5882 5.1786 C.3 1 noname 0.0000 19 C15 3.9627 4.7866 6.0939 C.3 1 noname 0.0000 20 C16 -3.5732 3.5440 4.9918 C.3 1 noname 0.0000 21 C17 1.2430 5.0467 2.8623 C.3 1 noname 0.0000 22 C18 -12.7741 3.1797 12.4002 C.3 1 noname 0.0000 23 C19 -2.2894 4.1326 4.4033 C.3 1 noname 0.0000 24 C20 -14.0579 2.5911 12.9887 C.3 1 noname 0.0000 25 C21 -2.1990 3.7762 2.9181 C.3 1 noname 0.0000 26 C22 -0.9740 4.3379 2.3565 C.2 1 noname 0.0000 27 C23 -15.2681 3.1677 12.2513 C.3 1 noname 0.0000 28 C24 -16.5519 2.5791 12.8398 C.3 1 noname 0.0000 29 H1 3.7046 3.8762 2.8936 H 1 noname 0.0000 30 H2 3.8318 5.5152 3.5760 H 1 noname 0.0000 31 H3 -8.5579 3.2580 10.6875 H 1 noname 0.0000 32 H4 -7.6837 1.7632 11.0993 H 1 noname 0.0000 33 H5 -7.7980 4.2876 12.8114 H 1 noname 0.0000 34 H6 -6.9239 2.7927 13.2233 H 1 noname 0.0000 35 H7 -6.4239 4.5198 10.7378 H 1 noname 0.0000 36 H8 -5.5497 3.0250 11.1496 H 1 noname 0.0000 37 H9 -9.0579 1.5310 13.1730 H 1 noname 0.0000 38 H10 -7.1837 3.4903 8.6138 H 1 noname 0.0000 39 H11 -6.3096 1.9955 9.0256 H 1 noname 0.0000 40 H12 -5.0497 4.7521 8.6641 H 1 noname 0.0000 41 H13 -4.1755 3.2573 9.0760 H 1 noname 0.0000 42 H14 -10.2920 4.2756 12.6625 H 1 noname 0.0000 43 H15 -10.2157 2.9377 11.4910 H 1 noname 0.0000 44 H16 1.6761 3.4650 4.2593 H 1 noname 0.0000 45 H17 1.8033 5.1040 4.9416 H 1 noname 0.0000 46 H18 -5.8095 3.7225 6.5401 H 1 noname 0.0000 47 H19 -4.9354 2.2277 6.9520 H 1 noname 0.0000 48 H20 -3.6755 4.9843 6.5904 H 1 noname 0.0000 49 H21 -2.8014 3.4895 7.0023 H 1 noname 0.0000 50 H22 -11.6283 2.8569 14.1956 H 1 noname 0.0000 51 H23 -11.5519 1.5190 13.0241 H 1 noname 0.0000 52 H24 4.5044 4.3876 6.9514 H 1 noname 0.0000 53 H25 2.8934 4.7816 6.3053 H 1 noname 0.0000 54 H26 4.2900 5.8082 5.9006 H 1 noname 0.0000 55 H27 4.3339 2.1891 6.0361 H 1 noname 0.0000 56 H28 2.7228 2.5831 5.3900 H 1 noname 0.0000 57 H29 3.9922 1.9707 4.3030 H 1 noname 0.0000 58 H30 6.2071 3.5661 5.4933 H 1 noname 0.0000 59 H31 5.8655 3.3477 3.7602 H 1 noname 0.0000 60 H32 5.9927 4.9867 4.4426 H 1 noname 0.0000 61 H33 -4.4354 3.9548 4.4664 H 1 noname 0.0000 62 H34 -3.5612 2.4600 4.8783 H 1 noname 0.0000 63 H35 1.4431 4.4292 1.9867 H 1 noname 0.0000 64 H36 1.5703 6.0683 2.6691 H 1 noname 0.0000 65 H37 -12.7861 4.2637 12.5136 H 1 noname 0.0000 66 H38 -12.7097 2.9258 11.3421 H 1 noname 0.0000 67 H39 -2.3014 5.2166 4.5167 H 1 noname 0.0000 68 H40 -1.4272 3.7218 4.9286 H 1 noname 0.0000 69 H41 -14.1223 2.8449 14.0467 H 1 noname 0.0000 70 H42 -14.0459 1.5070 12.8752 H 1 noname 0.0000 71 H43 -3.0612 4.1870 2.3928 H 1 noname 0.0000 72 H44 -2.1870 2.6922 2.8046 H 1 noname 0.0000 73 H45 -0.4883 5.5440 3.8881 H 1 noname 0.0000 74 H46 -8.3786 2.5763 15.1372 H 1 noname 0.0000 75 H47 -15.2801 4.2517 12.3647 H 1 noname 0.0000 76 H48 -15.2037 2.9138 11.1932 H 1 noname 0.0000 77 H49 -17.4141 2.9899 12.3144 H 1 noname 0.0000 78 H50 -16.6163 2.8330 13.8978 H 1 noname 0.0000 79 H51 -16.5399 1.4951 12.7263 H 1 noname 0.0000 @BOND 1 1 9 1 2 1 74 1 3 2 26 2 4 3 5 1 5 3 17 1 6 3 18 1 7 3 19 1 8 4 21 1 9 4 26 1 10 4 73 1 11 5 13 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 8 1 16 6 31 1 17 6 32 1 18 7 9 1 19 7 33 1 20 7 34 1 21 8 10 1 22 8 35 1 23 8 36 1 24 9 12 1 25 9 37 1 26 10 11 1 27 10 38 1 28 10 39 1 29 11 14 1 30 11 40 1 31 11 41 1 32 12 16 1 33 12 42 1 34 12 43 1 35 13 21 1 36 13 44 1 37 13 45 1 38 14 15 1 39 14 46 1 40 14 47 1 41 15 20 1 42 15 48 1 43 15 49 1 44 16 22 1 45 16 50 1 46 16 51 1 47 17 58 1 48 17 59 1 49 17 60 1 50 18 55 1 51 18 56 1 52 18 57 1 53 19 52 1 54 19 53 1 55 19 54 1 56 20 23 1 57 20 61 1 58 20 62 1 59 21 63 1 60 21 64 1 61 22 24 1 62 22 65 1 63 22 66 1 64 23 25 1 65 23 67 1 66 23 68 1 67 24 27 1 68 24 69 1 69 24 70 1 70 25 26 1 71 25 71 1 72 25 72 1 73 27 28 1 74 27 75 1 75 27 76 1 76 28 77 1 77 28 78 1 78 28 79 1 @SUBSTRUCTURE 1 noname 1