@MOLECULE 127471 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 6.7911 0.0604 1.6098 O.2 1 noname -0.2509 2 C1 5.5663 0.3087 1.6383 C.2 1 noname 0.1315 3 N1 4.9229 1.1656 0.8012 N.3 1 noname -0.0966 4 N2 4.6892 -0.2311 2.5004 N.3 1 noname -0.1028 5 C2 3.6175 1.1864 1.1453 C.2 1 noname 0.0660 6 C3 5.4633 1.8889 -0.3344 C.3 1 noname 0.0261 7 C4 3.4964 0.3264 2.2442 C.2 1 noname 0.0538 8 C5 4.9688 -1.1993 3.4866 C.3 1 noname 0.0008 9 C6 2.4879 1.8453 0.6086 C.2 1 noname 0.0536 10 C7 5.7330 3.3968 -0.0385 C.3 1 noname -0.0232 11 C8 6.5433 1.1293 -1.1623 C.3 1 noname -0.0232 12 C9 2.2817 0.1750 2.9387 C.2 1 noname 0.0380 13 N3 2.4630 2.5514 -0.5745 N.2 1 noname -0.2194 14 C10 1.2641 1.6740 1.3456 C.2 1 noname 0.0257 15 C11 7.0449 3.9742 -0.6352 C.3 1 noname 0.0073 16 C12 7.9514 1.5304 -0.7149 C.3 1 noname 0.0073 17 N4 1.2195 0.8891 2.4657 N.2 1 noname -0.2301 18 C13 1.3247 3.1210 -1.0848 C.2 1 noname 0.0247 19 C14 0.0847 2.2983 0.8509 C.2 1 noname 0.0041 20 N5 8.2023 3.0155 -0.6954 N.3 1 noname -0.0617 21 C15 1.3685 3.7974 -2.2984 C.2 1 noname -0.0295 22 C16 0.1044 3.0191 -0.3731 C.2 1 noname -0.0043 23 C17 9.4576 3.4829 -0.7317 C.2 1 noname 0.0549 24 C18 2.5355 4.4408 -2.6937 C.2 1 noname -0.0259 25 C19 0.2453 3.8302 -3.1166 C.2 1 noname -0.0259 26 O2 10.4199 2.6866 -0.7818 O.2 1 noname -0.2864 27 C20 9.7015 4.9223 -0.7128 C.3 1 noname 0.1169 28 C21 2.5792 5.1171 -3.9073 C.2 1 noname -0.0265 29 C22 0.2891 4.5066 -4.3302 C.2 1 noname -0.0265 30 O3 10.4819 5.2552 0.4258 O.3 1 noname -0.3870 31 C23 1.4560 5.1500 -4.7255 C.2 1 noname -0.0118 32 N6 1.4982 5.8020 -5.8955 N.3 1 noname -0.1357 33 C24 0.3853 6.3582 -6.3930 C.2 1 noname 0.0374 34 O4 0.4247 6.9664 -7.4844 O.2 1 noname -0.2749 35 N7 -0.7698 6.2624 -5.7207 N.3 1 noname -0.0607 36 C25 -1.9409 6.8477 -6.2442 C.3 1 noname -0.0076 37 H1 4.5900 1.8620 -0.9860 H 1 noname 0.0477 38 H2 4.8414 -0.7582 4.4752 H 1 noname 0.0404 39 H3 4.2856 -2.0410 3.3735 H 1 noname 0.0404 40 H4 5.9956 -1.5471 3.3735 H 1 noname 0.0404 41 H5 4.9276 3.9400 -0.5329 H 1 noname 0.0296 42 H6 5.8531 3.4653 1.0427 H 1 noname 0.0296 43 H7 6.4381 0.0712 -0.9223 H 1 noname 0.0296 44 H8 6.4447 1.4665 -2.1941 H 1 noname 0.0296 45 H9 2.1679 -0.4705 3.8095 H 1 noname 0.0857 46 H10 6.8250 4.2129 -1.6757 H 1 noname 0.0436 47 H11 7.3679 4.7601 0.0477 H 1 noname 0.0436 48 H12 8.0400 1.2088 0.3228 H 1 noname 0.0436 49 H13 8.6308 1.1325 -1.4687 H 1 noname 0.0436 50 H14 -0.8444 2.2235 1.4159 H 1 noname 0.0646 51 H15 -0.8015 3.4860 -0.7596 H 1 noname 0.0646 52 H16 3.4162 4.4150 -2.0521 H 1 noname 0.0630 53 H17 -0.6698 3.3257 -2.8066 H 1 noname 0.0630 54 H18 10.3141 5.1579 -1.5831 H 1 noname 0.0661 55 H19 8.7372 5.4119 -0.5765 H 1 noname 0.0661 56 H20 3.4943 5.6217 -4.2173 H 1 noname 0.0639 57 H21 -0.5917 4.5323 -4.9718 H 1 noname 0.0639 58 H22 10.7778 4.4504 0.8574 H 1 noname 0.2107 59 H23 2.3689 5.8742 -6.4022 H 1 noname 0.1384 60 H24 -0.7581 5.7627 -4.8431 H 1 noname 0.1320 61 H25 -2.5840 7.1691 -5.4249 H 1 noname 0.0397 62 H26 -1.6742 7.7093 -6.8562 H 1 noname 0.0397 63 H27 -2.4699 6.1171 -6.8562 H 1 noname 0.0397 @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 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 6 37 1 42 8 38 1 43 8 39 1 44 8 40 1 45 10 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 19 50 1 55 22 51 1 56 24 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 32 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1