@MOLECULE 58212050 50 54 1 SMALL USER_CHARGES @ATOM 1 N1 2.6446 0.7937 -1.1146 N.3 1 noname -0.3011 2 N2 3.7636 -6.0977 -3.2237 N.2 1 noname -0.1833 3 N3 4.1521 -6.9993 -4.1045 N.2 1 noname -0.1984 4 N4 5.2388 -7.5858 -6.0980 N.3 1 noname -0.1097 5 C1 2.0861 -1.0356 0.6198 C.3 1 noname 0.0491 6 C2 1.6460 0.2503 -0.1501 C.3 1 noname 0.0092 7 C3 2.6249 -2.0426 -0.3604 C.2 1 noname -0.0329 8 C4 3.3847 -1.5395 -1.4528 C.2 1 noname -0.0353 9 C5 3.6691 -0.1143 -1.6809 C.3 1 noname 0.0235 10 C6 1.0583 -1.6116 1.5559 C.2 1 noname -0.0471 11 C7 2.3797 -3.4432 -0.1931 C.2 1 noname -0.0459 12 C8 3.8503 -2.4026 -2.4504 C.2 1 noname -0.0234 13 C9 1.9487 1.4812 -2.2011 C.3 1 noname -0.0129 14 C10 -0.3343 -1.7449 1.2189 C.2 1 noname -0.0429 15 C11 1.5602 -2.1876 2.7677 C.2 1 noname -0.0521 16 C12 3.5733 -3.8043 -2.3226 C.2 1 noname -0.0289 17 C13 2.8622 -4.3114 -1.1860 C.2 1 noname -0.0314 18 C14 -1.1780 -2.4688 2.0984 C.2 1 noname -0.0400 19 C15 -0.6077 -3.0831 3.2921 C.2 1 noname -0.0425 20 C16 0.7556 -2.9357 3.6490 C.2 1 noname -0.0466 21 C17 4.0183 -4.7385 -3.3241 C.2 1 noname 0.0145 22 C18 -2.5710 -2.6009 1.8139 C.2 1 noname -0.0474 23 C19 -1.4169 -3.8449 4.1793 C.2 1 noname -0.0482 24 C20 -3.3678 -3.3554 2.7234 C.2 1 noname -0.0569 25 C21 -2.8022 -3.9691 3.8804 C.2 1 noname -0.0570 26 C22 4.7618 -4.3564 -4.4925 C.2 1 noname -0.0033 27 C23 5.1858 -5.2894 -5.4414 C.2 1 noname -0.0134 28 C24 4.8581 -6.6487 -5.2192 C.2 1 noname 0.0511 29 H1 2.9580 -0.6823 1.1870 H 1 noname 0.0415 30 H2 0.7064 0.0596 -0.6687 H 1 noname 0.0440 31 H3 1.3569 1.0359 0.5480 H 1 noname 0.0440 32 H4 3.7665 0.0701 -2.7507 H 1 noname 0.0481 33 H5 4.6415 0.0511 -1.2170 H 1 noname 0.0481 34 H6 1.8729 -3.7977 0.6180 H 1 noname 0.0626 35 H7 4.3739 -2.0441 -3.2490 H 1 noname 0.0633 36 H8 2.6788 1.8785 -2.9062 H 1 noname 0.0394 37 H9 1.2928 0.7783 -2.7147 H 1 noname 0.0394 38 H10 1.3557 2.2994 -1.7924 H 1 noname 0.0394 39 H11 -0.7062 -1.3276 0.3658 H 1 noname 0.0632 40 H12 2.5432 -2.0499 3.0026 H 1 noname 0.0625 41 H13 2.7046 -5.3153 -1.0972 H 1 noname 0.0629 42 H14 1.1348 -3.3501 4.5003 H 1 noname 0.0629 43 H15 -2.9826 -2.1693 0.9864 H 1 noname 0.0629 44 H16 -1.0159 -4.2891 5.0053 H 1 noname 0.0629 45 H17 -4.3663 -3.4590 2.5428 H 1 noname 0.0622 46 H18 -3.4025 -4.5072 4.5053 H 1 noname 0.0622 47 H19 4.9874 -3.3717 -4.6336 H 1 noname 0.0647 48 H20 5.7130 -5.0015 -6.2657 H 1 noname 0.0657 49 H21 4.9347 -8.4557 -5.7951 H 1 noname 0.1258 50 H22 4.8511 -7.3919 -6.9658 H 1 noname 0.1258 @BOND 1 1 6 1 2 1 9 1 3 1 13 1 4 2 3 1 5 2 21 2 6 3 28 2 7 4 28 1 8 4 49 1 9 4 50 1 10 5 6 1 11 5 7 1 12 5 10 1 13 5 29 1 14 6 30 1 15 6 31 1 16 7 8 2 17 7 11 1 18 8 9 1 19 8 12 1 20 9 32 1 21 9 33 1 22 10 14 2 23 10 15 1 24 11 17 2 25 11 34 1 26 12 16 2 27 12 35 1 28 13 36 1 29 13 37 1 30 13 38 1 31 14 18 1 32 14 39 1 33 15 20 2 34 15 40 1 35 16 17 1 36 16 21 1 37 17 41 1 38 18 19 1 39 18 22 2 40 19 20 1 41 19 23 2 42 20 42 1 43 21 26 1 44 22 24 1 45 22 43 1 46 23 25 1 47 23 44 1 48 24 25 2 49 24 45 1 50 25 46 1 51 26 27 2 52 26 47 1 53 27 28 1 54 27 48 1 @SUBSTRUCTURE 1 noname 1