@MOLECULE 91667649 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.4140 6.6565 -1.4614 O.2 1 noname -0.2505 2 O2 7.3996 5.8491 -6.0470 O.2 1 noname -0.2919 3 N1 5.6157 6.1314 2.2791 N.3 1 noname -0.2958 4 N2 7.8311 4.9261 -0.8407 N.3 1 noname -0.1093 5 N3 8.1125 5.8822 -2.8226 N.3 1 noname -0.1072 6 N4 5.7690 5.8183 -4.5065 N.3 1 noname -0.0778 7 C1 4.9085 7.4443 2.0237 C.3 1 noname 0.0395 8 C2 7.5119 4.7248 0.5403 C.3 1 noname 0.0259 9 C3 6.1888 3.9779 0.8739 C.3 1 noname -0.0237 10 C4 8.0014 5.9443 1.3882 C.3 1 noname -0.0237 11 C5 5.1458 4.9581 1.4469 C.3 1 noname 0.0004 12 C6 7.0906 6.2064 2.5991 C.3 1 noname 0.0004 13 C7 5.1841 8.4798 3.1813 C.3 1 noname 0.0216 14 C8 3.4168 7.3585 2.0320 C.2 1 noname -0.0328 15 C9 2.9176 8.0265 3.1496 C.2 1 noname -0.0350 16 C10 3.9170 8.6537 3.8805 C.2 1 noname -0.0397 17 C11 8.8447 4.2842 -1.4377 C.2 1 noname 0.0077 18 C12 1.5351 8.0788 3.5045 C.2 1 noname -0.0396 19 C13 7.3723 5.8877 -1.6918 C.2 1 noname 0.1312 20 C14 2.4798 6.7286 1.1581 C.2 1 noname -0.0467 21 C15 9.0379 4.9197 -2.6846 C.2 1 noname 0.0074 22 C16 3.5871 9.3511 5.0723 C.2 1 noname -0.0579 23 C17 0.6174 7.4278 2.6331 C.2 1 noname -0.0467 24 C18 1.0852 6.7592 1.4607 C.2 1 noname -0.0539 25 C19 1.1977 8.7821 4.6977 C.2 1 noname -0.0536 26 C20 2.2194 9.4065 5.4794 C.2 1 noname -0.0576 27 C21 9.7132 3.2433 -0.9730 C.2 1 noname -0.0253 28 C22 7.9443 6.7286 -3.9377 C.3 1 noname 0.0860 29 C23 10.1391 4.5987 -3.5272 C.2 1 noname -0.0249 30 C24 10.8008 2.9030 -1.8166 C.2 1 noname -0.0519 31 C25 11.0276 3.5911 -3.0443 C.2 1 noname -0.0522 32 C26 7.0214 6.1088 -4.8842 C.2 1 noname 0.0439 33 C27 5.0924 4.7267 -5.0883 C.3 1 noname -0.0088 34 H1 5.2414 7.8850 1.0787 H 1 noname 0.0521 35 H2 8.1746 3.8983 0.7966 H 1 noname 0.0477 36 H3 8.0347 6.8340 0.7594 H 1 noname 0.0296 37 H4 9.0305 5.7919 1.7133 H 1 noname 0.0296 38 H5 5.7944 3.5157 -0.0310 H 1 noname 0.0296 39 H6 6.4132 3.2485 1.6522 H 1 noname 0.0296 40 H7 7.3269 5.4965 3.3918 H 1 noname 0.0431 41 H8 7.3295 7.1938 2.9940 H 1 noname 0.0431 42 H9 4.3886 4.4012 1.9988 H 1 noname 0.0431 43 H10 4.5991 5.4111 0.6199 H 1 noname 0.0431 44 H11 5.4952 9.4317 2.7509 H 1 noname 0.0335 45 H12 5.9936 8.1929 3.8525 H 1 noname 0.0335 46 H13 2.8076 6.2558 0.3158 H 1 noname 0.0626 47 H14 4.3132 9.8039 5.6272 H 1 noname 0.0625 48 H15 -0.3799 7.4388 2.8469 H 1 noname 0.0629 49 H16 0.4201 6.3017 0.8373 H 1 noname 0.0622 50 H17 0.2237 8.8401 4.9951 H 1 noname 0.0629 51 H18 1.9685 9.8973 6.3377 H 1 noname 0.0622 52 H19 9.5571 2.7719 -0.0820 H 1 noname 0.0640 53 H20 7.5395 7.6859 -3.6095 H 1 noname 0.0537 54 H21 8.9080 6.8882 -4.4214 H 1 noname 0.0537 55 H22 10.2850 5.0619 -4.4242 H 1 noname 0.0640 56 H23 11.4328 2.1517 -1.5399 H 1 noname 0.0623 57 H24 11.8524 3.3556 -3.5962 H 1 noname 0.0623 58 H25 5.3279 6.3591 -3.8327 H 1 noname 0.1306 59 H26 4.1896 5.0819 -5.5853 H 1 noname 0.0396 60 H27 4.8221 4.0111 -4.3119 H 1 noname 0.0396 61 H28 5.7423 4.2433 -5.8177 H 1 noname 0.0396 @BOND 1 1 19 2 2 2 32 2 3 7 3 1 4 3 11 1 5 3 12 1 6 4 8 1 7 4 17 1 8 4 19 1 9 5 19 1 10 5 21 1 11 5 28 1 12 6 32 1 13 6 33 1 14 6 58 1 15 7 13 1 16 7 14 1 17 7 34 1 18 8 9 1 19 8 10 1 20 8 35 1 21 9 11 1 22 9 38 1 23 9 39 1 24 10 12 1 25 10 36 1 26 10 37 1 27 11 42 1 28 11 43 1 29 12 40 1 30 12 41 1 31 13 16 1 32 13 44 1 33 13 45 1 34 14 15 1 35 14 20 2 36 15 16 1 37 15 18 2 38 16 22 2 39 17 21 1 40 17 27 2 41 18 23 1 42 18 25 1 43 20 24 1 44 20 46 1 45 21 29 2 46 22 26 1 47 22 47 1 48 23 24 2 49 23 48 1 50 24 49 1 51 25 26 2 52 25 50 1 53 26 51 1 54 27 30 1 55 27 52 1 56 28 32 1 57 28 53 1 58 28 54 1 59 29 31 1 60 29 55 1 61 30 31 2 62 30 56 1 63 31 57 1 64 33 59 1 65 33 60 1 66 33 61 1 @SUBSTRUCTURE 1 noname 1