@MOLECULE 91667953 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3195 2.1528 -2.8465 O.3 1 noname -0.1975 2 O2 -2.3476 1.6799 -4.8533 O.2 1 noname -0.2521 3 N1 2.3673 -0.4596 -2.4284 N.3 1 noname -0.3089 4 C1 -3.0522 3.7057 -3.8704 C.3 1 noname 0.0452 5 C2 -4.1289 3.9011 -4.9656 C.3 1 noname -0.0403 6 C3 -2.7637 4.5750 -5.1103 C.3 1 noname -0.0403 7 C4 -0.3374 1.0522 -2.7323 C.3 1 noname 0.1107 8 C5 0.7481 1.1546 -1.5242 C.3 1 noname 0.0030 9 C6 -2.2342 2.4550 -3.8737 C.2 1 noname 0.1450 10 C7 0.5097 1.1796 -4.0526 C.3 1 noname 0.0067 11 C8 1.5977 -0.1076 -1.2362 C.3 1 noname 0.0033 12 C9 -1.2067 -0.2037 -2.6912 C.2 1 noname -0.0405 13 C10 0.2728 1.7716 -0.1966 C.3 1 noname -0.0582 14 C11 1.2573 2.4365 -4.3593 C.2 1 noname -0.0536 15 C12 -1.6651 -0.7348 -1.4316 C.2 1 noname -0.0477 16 C13 -1.7013 -0.9045 -3.8563 C.2 1 noname -0.0477 17 C14 2.1072 2.4746 -5.5103 C.2 1 noname -0.0563 18 C15 1.2437 3.5934 -3.5089 C.2 1 noname -0.0563 19 C16 3.1694 -1.6512 -2.1565 C.3 1 noname -0.0136 20 C17 3.2493 0.6507 -2.7845 C.3 1 noname -0.0136 21 C18 -2.5052 -1.8659 -1.3104 C.2 1 noname -0.0580 22 C19 -2.5676 -2.0255 -3.7578 C.2 1 noname -0.0580 23 C20 -2.9595 -2.5075 -2.4808 C.2 1 noname -0.0610 24 C21 3.0143 3.5498 -5.7063 C.2 1 noname -0.0603 25 C22 2.1534 4.6536 -3.7070 C.2 1 noname -0.0603 26 C23 3.0495 4.6289 -4.7962 C.2 1 noname -0.0616 27 H1 -2.9500 4.4187 -3.0523 H 1 noname 0.0409 28 H2 -4.8619 4.6338 -4.6280 H 1 noname 0.0275 29 H3 -4.2597 3.2023 -5.7919 H 1 noname 0.0275 30 H4 -2.8483 5.6284 -4.8432 H 1 noname 0.0275 31 H5 -2.0847 4.1630 -5.8569 H 1 noname 0.0275 32 H6 1.5381 1.8414 -1.7222 H 1 noname 0.0346 33 H7 -0.1078 0.9061 -4.9082 H 1 noname 0.0349 34 H8 1.2618 0.3907 -4.0512 H 1 noname 0.0349 35 H9 0.9402 -0.9354 -0.9707 H 1 noname 0.0434 36 H10 2.2796 0.0941 -0.4101 H 1 noname 0.0434 37 H11 1.0966 1.7769 0.5171 H 1 noname 0.0235 38 H12 -0.5512 1.1812 0.2040 H 1 noname 0.0235 39 H13 -0.0635 2.7937 -0.3708 H 1 noname 0.0235 40 H14 -1.4042 -0.3062 -0.5393 H 1 noname 0.0626 41 H15 -1.4668 -0.6149 -4.7922 H 1 noname 0.0626 42 H16 2.1303 1.7203 -6.1988 H 1 noname 0.0625 43 H17 0.6148 3.6662 -2.7015 H 1 noname 0.0625 44 H18 3.7432 -1.9136 -3.0453 H 1 noname 0.0394 45 H19 2.5119 -2.4790 -1.8910 H 1 noname 0.0394 46 H20 3.8513 -1.4495 -1.3303 H 1 noname 0.0394 47 H21 3.8230 0.3884 -3.6733 H 1 noname 0.0394 48 H22 2.6512 1.5392 -2.9872 H 1 noname 0.0394 49 H23 3.9311 0.8525 -1.9583 H 1 noname 0.0394 50 H24 -2.7781 -2.2123 -0.3907 H 1 noname 0.0622 51 H25 -2.9079 -2.4838 -4.6031 H 1 noname 0.0622 52 H26 -3.5716 -3.3203 -2.4101 H 1 noname 0.0622 53 H27 3.6437 3.5425 -6.5089 H 1 noname 0.0622 54 H28 2.1631 5.4417 -3.0595 H 1 noname 0.0622 55 H29 3.7197 5.3868 -4.9257 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 9 1 3 2 9 2 4 3 11 1 5 3 19 1 6 3 20 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 27 1 11 5 6 1 12 5 28 1 13 5 29 1 14 6 30 1 15 6 31 1 16 7 8 1 17 7 10 1 18 7 12 1 19 8 11 1 20 8 13 1 21 8 32 1 22 10 14 1 23 10 33 1 24 10 34 1 25 11 35 1 26 11 36 1 27 12 15 2 28 12 16 1 29 13 37 1 30 13 38 1 31 13 39 1 32 14 17 2 33 14 18 1 34 15 21 1 35 15 40 1 36 16 22 2 37 16 41 1 38 17 24 1 39 17 42 1 40 18 25 2 41 18 43 1 42 19 44 1 43 19 45 1 44 19 46 1 45 20 47 1 46 20 48 1 47 20 49 1 48 21 23 2 49 21 50 1 50 22 23 1 51 22 51 1 52 23 52 1 53 24 26 2 54 24 53 1 55 25 26 1 56 25 54 1 57 26 55 1 @SUBSTRUCTURE 1 noname 1