@MOLECULE 76972550 59 58 1 SMALL USER_CHARGES @ATOM 1 O1 6.7807 -6.2697 -0.4941 O.2 1 noname -0.2963 2 O2 8.8921 -1.8461 -0.9190 O.3 1 noname -0.2148 3 O3 6.6572 -1.8895 -0.6435 O.2 1 noname -0.2506 4 N1 6.5260 -4.2295 0.4036 N.3 1 noname -0.0734 5 C1 1.6806 -3.0470 0.4154 C.3 1 noname -0.0533 6 C2 0.1717 -3.1723 0.1952 C.3 1 noname -0.0530 7 C3 2.3759 -4.3149 -0.0844 C.3 1 noname -0.0528 8 C4 -0.5237 -1.9044 0.6950 C.3 1 noname -0.0498 9 C5 3.8848 -4.1896 0.1358 C.3 1 noname -0.0450 10 C6 -2.0326 -2.0297 0.4749 C.3 1 noname -0.0350 11 C7 4.5801 -5.4576 -0.3640 C.3 1 noname 0.0212 12 C8 -2.6824 -0.8446 0.9420 C.2 1 noname -0.0870 13 C9 -5.9434 -4.4162 -2.2794 C.3 1 noname -0.0498 14 C10 -6.0923 -5.8760 -1.8464 C.3 1 noname -0.0532 15 C11 -6.4079 -3.4983 -1.1468 C.3 1 noname -0.0350 16 C12 6.0200 -5.3380 -0.1539 C.2 1 noname 0.0399 17 C13 -5.6279 -6.7938 -2.9790 C.3 1 noname -0.0561 18 C14 -4.0044 -0.7310 0.8504 C.2 1 noname -0.0859 19 C15 -4.7759 -1.7940 0.2848 C.3 1 noname -0.0169 20 C16 -6.2686 -2.1339 -1.5515 C.2 1 noname -0.0870 21 C17 -5.4822 -1.3126 -0.8616 C.2 1 noname -0.0859 22 C18 -5.7768 -8.2537 -2.5460 C.3 1 noname -0.0654 23 C19 7.8258 -3.8004 0.0652 C.3 1 noname 0.0888 24 C20 7.7607 -2.4631 -0.5171 C.2 1 noname 0.1423 25 H1 1.8830 -2.9166 1.4784 H 1 noname 0.0266 26 H2 2.0577 -2.1849 -0.1348 H 1 noname 0.0266 27 H3 -0.2054 -4.0344 0.7454 H 1 noname 0.0267 28 H4 -0.0308 -3.3027 -0.8678 H 1 noname 0.0267 29 H5 1.9988 -5.1770 0.4658 H 1 noname 0.0267 30 H6 2.1734 -4.4454 -1.1474 H 1 noname 0.0267 31 H7 -0.3212 -1.7739 1.7581 H 1 noname 0.0270 32 H8 -0.1466 -1.0423 0.1449 H 1 noname 0.0270 33 H9 4.0873 -4.0592 1.1988 H 1 noname 0.0271 34 H10 4.2619 -3.3275 -0.4144 H 1 noname 0.0271 35 H11 -2.4097 -2.8918 1.0250 H 1 noname 0.0309 36 H12 -2.2350 -2.1601 -0.5882 H 1 noname 0.0309 37 H13 4.2030 -6.3197 0.1861 H 1 noname 0.0361 38 H14 4.3776 -5.5880 -1.4271 H 1 noname 0.0361 39 H15 -6.5519 -4.2361 -3.1656 H 1 noname 0.0270 40 H16 -4.8979 -4.2100 -2.5085 H 1 noname 0.0270 41 H17 -2.1483 -0.1087 1.3335 H 1 noname 0.0572 42 H18 -7.1379 -6.0822 -1.6173 H 1 noname 0.0266 43 H19 -5.4838 -6.0561 -0.9602 H 1 noname 0.0266 44 H20 -7.4534 -3.7045 -0.9176 H 1 noname 0.0309 45 H21 -5.7993 -3.6784 -0.2606 H 1 noname 0.0309 46 H22 -6.2364 -6.6138 -3.8652 H 1 noname 0.0264 47 H23 -4.5824 -6.5877 -3.2082 H 1 noname 0.0264 48 H24 -4.4543 0.0894 1.1738 H 1 noname 0.0575 49 H25 -5.4889 -2.1587 1.0242 H 1 noname 0.0353 50 H26 -4.1125 -2.6064 -0.0119 H 1 noname 0.0353 51 H27 -6.7576 -1.8006 -2.3451 H 1 noname 0.0572 52 H28 -5.3859 -0.3680 -1.1418 H 1 noname 0.0575 53 H29 5.9980 -3.7223 1.0399 H 1 noname 0.1315 54 H30 -5.4460 -8.9076 -3.3529 H 1 noname 0.0230 55 H31 -6.8224 -8.4599 -2.3169 H 1 noname 0.0230 56 H32 -5.1683 -8.4337 -1.6598 H 1 noname 0.0230 57 H33 8.2596 -4.4909 -0.6580 H 1 noname 0.0541 58 H34 8.4454 -3.7766 0.9617 H 1 noname 0.0541 59 H35 8.8650 -1.2091 -1.6632 H 1 noname 0.2213 @BOND 1 1 16 2 2 2 24 1 3 2 59 1 4 3 24 2 5 4 16 1 6 4 23 1 7 4 53 1 8 5 6 1 9 5 7 1 10 5 25 1 11 5 26 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 10 1 19 8 31 1 20 8 32 1 21 9 11 1 22 9 33 1 23 9 34 1 24 10 12 1 25 10 35 1 26 10 36 1 27 11 16 1 28 11 37 1 29 11 38 1 30 12 18 2 31 12 41 1 32 13 14 1 33 13 15 1 34 13 39 1 35 13 40 1 36 14 17 1 37 14 42 1 38 14 43 1 39 15 20 1 40 15 44 1 41 15 45 1 42 17 22 1 43 17 46 1 44 17 47 1 45 18 19 1 46 18 48 1 47 19 21 1 48 19 49 1 49 19 50 1 50 20 21 2 51 20 51 1 52 21 52 1 53 22 54 1 54 22 55 1 55 22 56 1 56 23 24 1 57 23 57 1 58 23 58 1 @SUBSTRUCTURE 1 noname 1