@MOLECULE 127497 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 6.7874 0.0614 1.4972 O.2 1 noname -0.2509 2 C1 5.5624 0.3049 1.5481 C.2 1 noname 0.1315 3 N1 4.9061 1.1830 0.7436 N.3 1 noname -0.0966 4 N2 4.6978 -0.2615 2.4057 N.3 1 noname -0.1028 5 C2 3.6051 1.1900 1.1045 C.2 1 noname 0.0660 6 C3 5.4300 1.9395 -0.3781 C.3 1 noname 0.0261 7 C4 3.5004 0.2993 2.1803 C.2 1 noname 0.0538 8 C5 4.9927 -1.2560 3.3608 C.3 1 noname 0.0008 9 C6 2.4670 1.8601 0.6008 C.2 1 noname 0.0538 10 C7 5.6992 3.4393 -0.0434 C.3 1 noname -0.0232 11 C8 6.5015 1.2067 -1.2404 C.3 1 noname -0.0232 12 C9 2.2950 0.1247 2.8856 C.2 1 noname 0.0380 13 N3 2.4251 2.5990 -0.5617 N.2 1 noname -0.2184 14 C10 1.2531 1.6644 1.3480 C.2 1 noname 0.0266 15 C11 7.0019 4.0374 -0.6402 C.3 1 noname 0.0074 16 C12 7.9140 1.5996 -0.7999 C.3 1 noname 0.0074 17 N4 1.2249 0.8483 2.4462 N.2 1 noname -0.2299 18 C13 1.2788 3.1791 -1.0414 C.2 1 noname 0.0249 19 C14 0.0658 2.2986 0.8859 C.2 1 noname 0.0043 20 N5 8.1611 3.0843 -0.7419 N.3 1 noname -0.0608 21 C15 1.3053 3.8893 -2.2360 C.2 1 noname -0.0206 22 C16 0.0679 3.0535 -0.3175 C.2 1 noname -0.0033 23 C17 9.4145 3.5565 -0.7809 C.2 1 noname 0.0563 24 C18 2.4654 4.5472 -2.6278 C.2 1 noname -0.0051 25 C19 0.1718 3.9415 -3.0387 C.2 1 noname -0.0460 26 O2 10.3782 2.7649 -0.8654 O.2 1 noname -0.2853 27 C20 9.6546 4.9955 -0.7247 C.3 1 noname 0.1247 28 C21 2.4918 5.2574 -3.8224 C.2 1 noname 0.0077 29 C22 0.1982 4.6517 -4.2333 C.2 1 noname -0.0438 30 O3 10.4485 5.2989 0.4128 O.3 1 noname -0.3840 31 C23 10.3881 5.4401 -1.9918 C.3 1 noname -0.0303 32 O4 3.6185 5.8963 -4.2030 O.3 1 noname -0.2767 33 C24 1.3583 5.3096 -4.6252 C.2 1 noname -0.0222 34 C25 4.4197 5.0199 -4.9817 C.3 1 noname 0.0423 35 H1 4.5486 1.9280 -1.0191 H 1 noname 0.0477 36 H2 4.8708 -0.8449 4.3629 H 1 noname 0.0404 37 H3 4.3143 -2.0989 3.2289 H 1 noname 0.0404 38 H4 6.0208 -1.5930 3.2289 H 1 noname 0.0404 39 H5 4.8862 3.9936 -0.5122 H 1 noname 0.0296 40 H6 5.8329 3.4779 1.0376 H 1 noname 0.0296 41 H7 6.4024 0.1420 -1.0289 H 1 noname 0.0296 42 H8 6.3889 1.5723 -2.2611 H 1 noname 0.0296 43 H9 2.1941 -0.5454 3.7393 H 1 noname 0.0857 44 H10 6.7681 4.3043 -1.6708 H 1 noname 0.0436 45 H11 7.3313 4.8048 0.0603 H 1 noname 0.0436 46 H12 8.0167 1.2493 0.2272 H 1 noname 0.0436 47 H13 8.5849 1.2251 -1.5730 H 1 noname 0.0436 48 H14 -0.8559 2.2052 1.4603 H 1 noname 0.0646 49 H15 -0.8441 3.5282 -0.6793 H 1 noname 0.0646 50 H16 3.3543 4.5062 -1.9983 H 1 noname 0.0657 51 H17 -0.7379 3.4256 -2.7314 H 1 noname 0.0629 52 H18 8.7019 5.5070 -0.5874 H 1 noname 0.0695 53 H19 -0.6907 4.6927 -4.8628 H 1 noname 0.0623 54 H20 10.7381 4.4831 0.8278 H 1 noname 0.2111 55 H21 10.7118 4.5623 -2.5511 H 1 noname 0.0262 56 H22 9.7172 6.0373 -2.6093 H 1 noname 0.0262 57 H23 11.2577 6.0373 -1.7176 H 1 noname 0.0262 58 H24 1.3790 5.8665 -5.5620 H 1 noname 0.0650 59 H25 5.0049 4.3797 -4.3215 H 1 noname 0.0535 60 H26 3.7777 4.4031 -5.6106 H 1 noname 0.0535 61 H27 5.0915 5.6041 -5.6106 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 27 23 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 28 32 1 36 28 33 2 37 29 33 1 38 32 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 31 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1