@MOLECULE 127418 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 6.7289 0.0860 1.6854 O.2 1 noname -0.2509 2 C1 5.5040 0.3342 1.7051 C.2 1 noname 0.1315 3 N1 4.8722 1.1476 0.8175 N.3 1 noname -0.0966 4 N2 4.6410 -0.1703 2.6087 N.3 1 noname -0.1028 5 C2 3.5719 1.1496 1.1747 C.2 1 noname 0.0662 6 C3 5.4412 1.8669 -0.3048 C.3 1 noname 0.0260 7 C4 3.4482 0.3482 2.3118 C.2 1 noname 0.0538 8 C5 4.9386 -1.0655 3.6566 C.3 1 noname 0.0008 9 C6 2.4344 1.7678 0.6230 C.2 1 noname 0.0551 10 C7 5.6747 3.3927 0.0029 C.3 1 noname -0.0239 11 C8 6.5473 1.1029 -1.1149 C.3 1 noname -0.0239 12 C9 2.2196 0.1883 2.9803 C.2 1 noname 0.0381 13 N3 2.4212 2.4625 -0.5390 N.2 1 noname -0.2133 14 C10 1.2019 1.6081 1.3268 C.2 1 noname 0.0304 15 C11 6.9904 3.9732 -0.5892 C.3 1 noname -0.0033 16 C12 7.9537 1.5566 -0.6435 C.3 1 noname -0.0033 17 N4 1.1541 0.8467 2.4577 N.2 1 noname -0.2293 18 C13 1.2644 3.0139 -1.0523 C.2 1 noname 0.0274 19 C14 0.0044 2.1819 0.8810 C.2 1 noname 0.0059 20 N5 8.1643 3.0401 -0.5870 N.3 1 noname -0.3165 21 C15 1.3156 3.6814 -2.3113 C.2 1 noname 0.0192 22 C16 0.0324 2.8998 -0.3228 C.2 1 noname 0.0014 23 C17 2.4859 4.3648 -2.7434 C.2 1 noname 0.0454 24 C18 0.2189 3.7231 -3.2327 C.2 1 noname 0.0454 25 N6 2.5238 5.0168 -3.9489 N.2 1 noname -0.1854 26 N7 0.2889 4.3925 -4.4242 N.2 1 noname -0.1854 27 C19 1.4371 5.0415 -4.7874 C.2 1 noname 0.1257 28 O2 1.5011 5.7021 -5.9630 O.3 1 noname -0.2089 29 C20 1.0848 7.0464 -5.7738 C.3 1 noname 0.0456 30 H1 4.5927 1.8200 -0.9875 H 1 noname 0.0477 31 H2 4.8370 -2.0902 3.2989 H 1 noname 0.0404 32 H3 5.9606 -0.8993 3.9973 H 1 noname 0.0404 33 H4 4.2483 -0.8993 4.4836 H 1 noname 0.0404 34 H5 4.8687 3.9265 -0.5006 H 1 noname 0.0296 35 H6 5.7849 3.4666 1.0847 H 1 noname 0.0296 36 H7 6.4591 0.0481 -0.8545 H 1 noname 0.0296 37 H8 6.4530 1.4174 -2.1543 H 1 noname 0.0296 38 H9 2.0973 -0.4249 3.8731 H 1 noname 0.0857 39 H10 6.7907 4.1658 -1.6433 H 1 noname 0.0428 40 H11 7.2848 4.7914 0.0681 H 1 noname 0.0428 41 H12 8.0505 1.2215 0.3892 H 1 noname 0.0428 42 H13 8.6556 1.2037 -1.3991 H 1 noname 0.0428 43 H14 -0.9180 2.0735 1.4515 H 1 noname 0.0646 44 H15 9.1020 3.4131 -0.5472 H 1 noname 0.1222 45 H16 -0.8867 3.3606 -0.6848 H 1 noname 0.0646 46 H17 3.3857 4.3898 -2.1287 H 1 noname 0.0848 47 H18 -0.7216 3.2170 -3.0150 H 1 noname 0.0848 48 H19 1.0188 7.2596 -4.7069 H 1 noname 0.0536 49 H20 1.8082 7.7191 -6.2346 H 1 noname 0.0536 50 H21 0.1079 7.1926 -6.2346 H 1 noname 0.0536 @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 21 23 2 27 21 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 16 42 1 47 19 43 1 48 20 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 29 48 1 53 29 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1