@MOLECULE 127491 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9583 2.2848 3.0957 O.2 1 noname -0.2510 2 C1 -1.4808 2.2385 4.2500 C.2 1 noname 0.1310 3 N1 -0.3560 1.6020 4.6145 N.3 1 noname -0.0976 4 N2 -2.0019 2.8162 5.3434 N.3 1 noname -0.1029 5 C2 -0.1001 1.8141 5.9211 C.2 1 noname 0.0660 6 C3 0.3332 0.8625 3.6462 C.3 1 noname 0.0251 7 C4 -1.1889 2.5501 6.3709 C.2 1 noname 0.0536 8 C5 -3.1929 3.5688 5.3987 C.3 1 noname 0.0008 9 C6 0.9817 1.5130 6.7747 C.2 1 noname 0.0541 10 C7 0.0119 -0.6476 3.7147 C.3 1 noname 0.0121 11 C8 -1.3126 2.9189 7.7301 C.2 1 noname 0.0380 12 N3 2.1885 1.0801 6.3341 N.2 1 noname -0.2168 13 C9 0.8309 1.8579 8.1574 C.2 1 noname 0.0277 14 N4 0.9779 -1.4396 2.9650 N.3 1 noname -0.2974 15 N5 -0.2997 2.5281 8.5608 N.2 1 noname -0.2298 16 C10 3.2970 0.9926 7.1411 C.2 1 noname 0.0260 17 C11 1.8811 1.5803 9.0610 C.2 1 noname 0.0049 18 C12 0.3877 -2.7781 2.6715 C.3 1 noname 0.0219 19 C13 2.3578 -1.3192 3.5513 C.3 1 noname 0.0219 20 C14 4.5817 0.9371 6.4950 C.2 1 noname -0.0106 21 C15 3.1318 1.1498 8.5539 C.2 1 noname -0.0018 22 C16 1.4524 -3.9255 2.7247 C.3 1 noname 0.0595 23 C17 2.7393 -2.5480 4.4119 C.3 1 noname 0.0595 24 C18 4.7220 1.4981 5.1815 C.2 1 noname 0.0294 25 C19 5.7838 0.4514 7.1245 C.2 1 noname -0.0064 26 O2 2.4873 -3.8217 3.7594 O.3 1 noname -0.3786 27 N6 5.9657 1.5623 4.6008 N.2 1 noname -0.2195 28 C20 7.0702 0.5213 6.5153 C.2 1 noname 0.0114 29 C21 7.1085 1.1054 5.2226 C.2 1 noname 0.0652 30 O3 8.2936 1.2164 4.5855 O.3 1 noname -0.2437 31 C22 8.8920 2.4619 4.9127 C.3 1 noname 0.0440 32 H1 -0.0457 1.2433 2.6978 H 1 noname 0.0453 33 H2 1.3837 0.9939 3.9056 H 1 noname 0.0453 34 H3 -3.4658 3.7412 6.4398 H 1 noname 0.0404 35 H4 -3.0415 4.5259 4.8995 H 1 noname 0.0404 36 H5 -3.9923 3.0212 4.8995 H 1 noname 0.0404 37 H6 0.1312 -0.9586 4.7525 H 1 noname 0.0444 38 H7 -0.9397 -0.8008 3.2058 H 1 noname 0.0444 39 H8 -2.1578 3.4839 8.1231 H 1 noname 0.0857 40 H9 1.7285 1.6966 10.1339 H 1 noname 0.0646 41 H10 -0.3206 -2.9621 3.4793 H 1 noname 0.0454 42 H11 0.0360 -2.7164 1.6417 H 1 noname 0.0454 43 H12 3.0389 -1.3091 2.7004 H 1 noname 0.0454 44 H13 2.3167 -0.4645 4.2266 H 1 noname 0.0454 45 H14 3.9535 0.9430 9.2396 H 1 noname 0.0646 46 H15 0.9134 -4.8361 2.9860 H 1 noname 0.0579 47 H16 2.0118 -3.8723 1.7907 H 1 noname 0.0579 48 H17 3.8202 -2.5184 4.5495 H 1 noname 0.0579 49 H18 2.0793 -2.5478 5.2793 H 1 noname 0.0579 50 H19 3.8718 1.8808 4.6169 H 1 noname 0.0847 51 H20 5.7163 0.0063 8.1172 H 1 noname 0.0631 52 H21 7.9694 0.1509 7.0076 H 1 noname 0.0667 53 H22 8.9425 2.5672 5.9965 H 1 noname 0.0535 54 H23 9.8985 2.5019 4.4965 H 1 noname 0.0535 55 H24 8.2941 3.2728 4.4965 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 7 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 11 15 2 16 12 16 1 17 13 17 2 18 13 15 1 19 14 18 1 20 14 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 19 23 1 26 20 24 2 27 20 25 1 28 22 26 1 29 23 26 1 30 24 27 1 31 25 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 30 31 1 36 6 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 21 45 1 50 22 46 1 51 22 47 1 52 23 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 28 52 1 57 31 53 1 58 31 54 1 59 31 55 1 @SUBSTRUCTURE 1 noname 1