@MOLECULE 76959818 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.3973 1.2979 2.2835 O.3 1 noname 0.0000 2 O2 0.7891 -0.9520 -4.0606 O.3 1 noname 0.0000 3 N1 0.0250 0.2335 -2.0374 N.3 1 noname 0.0000 4 N2 -0.2803 3.5203 -1.6389 N.3 1 noname 0.0000 5 C1 -0.0875 -0.0496 -0.5242 C.3 1 noname 0.0000 6 C2 1.3366 -0.0649 0.1615 C.3 1 noname 0.0000 7 C3 0.3757 2.1266 0.1817 C.3 1 noname 0.0000 8 C4 1.0281 1.3922 -2.2573 C.3 1 noname 0.0000 9 C5 2.3982 -0.3278 -0.9900 C.3 1 noname 0.0000 10 C6 0.7459 2.5924 -1.2807 C.3 1 noname 0.0000 11 C7 -0.7501 1.0724 0.2515 C.3 1 noname 0.0000 12 C8 1.5096 1.3354 0.8645 C.3 1 noname 0.0000 13 C9 2.5047 0.9129 -1.9395 C.3 1 noname 0.0000 14 C10 0.5533 -1.0578 -2.6479 C.3 1 noname 0.0000 15 C11 1.9155 -1.4906 -1.9439 C.3 1 noname 0.0000 16 C12 -1.2930 0.5353 -2.7091 C.3 1 noname 0.0000 17 C13 -0.2361 3.3733 0.6626 C.2 1 noname 0.0000 18 C14 -0.7459 4.0644 -0.4759 C.2 1 noname 0.0000 19 C15 1.7857 -2.8318 -1.1735 C.3 1 noname 0.0000 20 C16 -2.2347 -0.6593 -2.5441 C.3 1 noname 0.0000 21 C17 -0.6030 3.7039 2.0042 C.2 1 noname 0.0000 22 C18 0.2671 4.5374 -2.4475 C.3 1 noname 0.0000 23 C19 -1.7142 5.1032 -0.3616 C.2 1 noname 0.0000 24 C20 3.1450 -3.2158 -0.5854 C.3 1 noname 0.0000 25 C21 -3.5704 -0.3535 -3.2248 C.3 1 noname 0.0000 26 C22 -1.6255 4.6839 2.1155 C.2 1 noname 0.0000 27 C23 -2.1756 5.3553 0.9623 C.2 1 noname 0.0000 28 H1 -0.6228 -0.9714 -0.2932 H 1 noname 0.0000 29 H2 1.3631 -0.8651 0.9124 H 1 noname 0.0000 30 H3 1.0305 1.7651 -3.2901 H 1 noname 0.0000 31 H4 3.3756 -0.5699 -0.5578 H 1 noname 0.0000 32 H5 1.6320 3.2388 -1.2332 H 1 noname 0.0000 33 H6 -1.6190 1.4316 -0.2999 H 1 noname 0.0000 34 H7 -0.9534 0.8013 1.2875 H 1 noname 0.0000 35 H8 2.4667 1.7928 0.6447 H 1 noname 0.0000 36 H9 2.9989 0.6201 -2.8659 H 1 noname 0.0000 37 H10 3.0396 1.7396 -1.4720 H 1 noname 0.0000 38 H11 -0.1970 -1.8459 -2.5277 H 1 noname 0.0000 39 H12 2.6734 -1.6720 -2.7207 H 1 noname 0.0000 40 H13 -1.7409 1.4170 -2.2507 H 1 noname 0.0000 41 H14 -1.1258 0.7224 -3.7698 H 1 noname 0.0000 42 H15 1.0600 -2.7193 -0.3680 H 1 noname 0.0000 43 H16 1.4518 -3.6125 -1.8569 H 1 noname 0.0000 44 H17 2.0873 0.7064 2.6502 H 1 noname 0.0000 45 H18 -2.4019 -0.8464 -1.4834 H 1 noname 0.0000 46 H19 -1.7868 -1.5410 -3.0025 H 1 noname 0.0000 47 H20 1.1266 -1.8071 -4.4004 H 1 noname 0.0000 48 H21 -0.1653 3.2705 2.8172 H 1 noname 0.0000 49 H22 -0.5155 5.2451 -2.7207 H 1 noname 0.0000 50 H23 0.6892 4.0961 -3.3504 H 1 noname 0.0000 51 H24 1.0509 5.0573 -1.8966 H 1 noname 0.0000 52 H25 -2.0522 5.6278 -1.1684 H 1 noname 0.0000 53 H26 3.0538 -4.1576 -0.0444 H 1 noname 0.0000 54 H27 3.4788 -2.4350 0.0980 H 1 noname 0.0000 55 H28 3.8706 -3.3282 -1.3909 H 1 noname 0.0000 56 H29 -4.2413 -1.2045 -3.1073 H 1 noname 0.0000 57 H30 -4.0183 0.5282 -2.7665 H 1 noname 0.0000 58 H31 -3.4032 -0.1664 -4.2855 H 1 noname 0.0000 59 H32 -1.9827 4.9209 3.0411 H 1 noname 0.0000 60 H33 -2.9227 6.0358 1.1005 H 1 noname 0.0000 @BOND 1 12 1 1 2 1 44 1 3 14 2 1 4 2 47 1 5 3 5 1 6 3 8 1 7 3 14 1 8 3 16 1 9 4 10 1 10 4 18 1 11 4 22 1 12 5 6 1 13 5 11 1 14 5 28 1 15 6 9 1 16 6 12 1 17 6 29 1 18 7 10 1 19 7 11 1 20 7 12 1 21 7 17 1 22 8 10 1 23 8 13 1 24 8 30 1 25 9 13 1 26 9 15 1 27 9 31 1 28 10 32 1 29 11 33 1 30 11 34 1 31 12 35 1 32 13 36 1 33 13 37 1 34 14 15 1 35 14 38 1 36 15 19 1 37 15 39 1 38 16 20 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 21 2 43 18 23 2 44 19 24 1 45 19 42 1 46 19 43 1 47 20 25 1 48 20 45 1 49 20 46 1 50 21 26 1 51 21 48 1 52 22 49 1 53 22 50 1 54 22 51 1 55 23 27 1 56 23 52 1 57 24 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 25 58 1 63 26 27 2 64 26 59 1 65 27 60 1 @SUBSTRUCTURE 1 noname 1