@MOLECULE 72941654 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5093 -5.4236 -0.4355 O.3 1 noname -0.2043 2 O2 -4.2426 -4.1819 1.4002 O.2 1 noname -0.2503 3 N1 -1.3542 -1.5357 2.2767 N.3 1 noname -0.3031 4 N2 0.5214 -1.3385 6.8155 N.3 1 noname -0.1456 5 C1 -2.5493 -3.0523 0.0256 C.3 1 noname 0.0836 6 C2 -1.1179 -3.3490 0.5529 C.3 1 noname -0.0211 7 C3 -3.3980 -1.9742 0.7592 C.3 1 noname -0.0211 8 C4 -0.9287 -2.9606 2.0186 C.3 1 noname -0.0004 9 C5 -2.5959 -0.9851 1.6352 C.3 1 noname -0.0004 10 C6 -2.3490 -2.7211 -1.4420 C.2 1 noname -0.0480 11 C7 -1.4575 -1.2870 3.7078 C.3 1 noname -0.0006 12 C8 -3.5017 -4.2501 0.3957 C.2 1 noname 0.1454 13 C9 -0.0821 -1.1980 4.3987 C.3 1 noname -0.0274 14 C10 -2.1164 -3.7375 -2.4092 C.2 1 noname -0.0527 15 C11 -2.3184 -1.3909 -1.9491 C.2 1 noname -0.0527 16 C12 -0.5168 -1.2729 5.8510 C.3 1 noname 0.0012 17 C13 -2.1478 -3.4644 -3.7884 C.2 1 noname -0.0594 18 C14 -2.2690 -1.1052 -3.3235 C.2 1 noname -0.0594 19 C15 -2.2159 -2.1394 -4.2637 C.2 1 noname -0.0613 20 C16 -4.6930 -6.1981 -0.5597 C.3 1 noname 0.0536 21 C17 -5.1271 -6.2344 -2.0264 C.3 1 noname -0.0409 22 C18 0.3078 -1.1629 8.1491 C.2 1 noname -0.0360 23 C19 1.3899 -1.3081 9.0401 C.2 1 noname -0.0700 24 C20 -0.9625 -0.8109 8.6834 C.2 1 noname -0.0700 25 C21 1.2050 -1.1057 10.4256 C.2 1 noname -0.0655 26 C22 -1.1552 -0.6075 10.0557 C.2 1 noname -0.0655 27 C23 -0.0634 -0.7569 10.9277 C.2 1 noname -0.0931 28 H1 -4.1595 -2.4628 1.3670 H 1 noname 0.0294 29 H2 -3.9748 -1.4130 0.0240 H 1 noname 0.0294 30 H3 -0.8964 -4.4087 0.4263 H 1 noname 0.0294 31 H4 -0.4383 -2.7221 -0.0245 H 1 noname 0.0294 32 H5 -3.2477 -0.5690 2.4034 H 1 noname 0.0431 33 H6 -2.2677 -0.1338 1.0388 H 1 noname 0.0431 34 H7 -1.5088 -3.6332 2.6504 H 1 noname 0.0431 35 H8 0.0940 -3.1238 2.3585 H 1 noname 0.0431 36 H9 -2.0470 -2.0774 4.1724 H 1 noname 0.0431 37 H10 -1.9931 -0.3546 3.8863 H 1 noname 0.0431 38 H11 0.3608 -0.2217 4.2020 H 1 noname 0.0293 39 H12 0.5935 -2.0213 4.1668 H 1 noname 0.0293 40 H13 -1.9314 -4.6897 -2.1002 H 1 noname 0.0625 41 H14 -2.3526 -0.5833 -1.3226 H 1 noname 0.0625 42 H15 -1.1914 -2.1185 5.9852 H 1 noname 0.0432 43 H16 -1.1460 -0.4109 6.0726 H 1 noname 0.0432 44 H17 -2.1402 -4.2212 -4.4731 H 1 noname 0.0622 45 H18 -2.2748 -0.1247 -3.6497 H 1 noname 0.0622 46 H19 -2.2336 -1.9359 -5.2721 H 1 noname 0.0622 47 H20 -5.4842 -5.7515 0.0425 H 1 noname 0.0570 48 H21 -4.5010 -7.2133 -0.2124 H 1 noname 0.0570 49 H22 1.0429 -2.1443 6.6749 H 1 noname 0.1281 50 H23 -6.0357 -6.8289 -2.1217 H 1 noname 0.0254 51 H24 -5.3191 -5.2192 -2.3737 H 1 noname 0.0254 52 H25 -4.3359 -6.6809 -2.6286 H 1 noname 0.0254 53 H26 2.3337 -1.5625 8.6867 H 1 noname 0.0639 54 H27 -1.7862 -0.6864 8.0909 H 1 noname 0.0639 55 H28 1.9950 -1.2126 11.0634 H 1 noname 0.0623 56 H29 -2.0815 -0.3544 10.4013 H 1 noname 0.0623 57 H30 -0.2077 -0.6092 11.9247 H 1 noname 0.0622 @BOND 1 1 12 1 2 1 20 1 3 2 12 2 4 3 8 1 5 3 9 1 6 3 11 1 7 4 16 1 8 4 22 1 9 4 49 1 10 5 6 1 11 5 7 1 12 5 10 1 13 5 12 1 14 6 8 1 15 6 30 1 16 6 31 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 34 1 21 8 35 1 22 9 32 1 23 9 33 1 24 10 14 2 25 10 15 1 26 11 13 1 27 11 36 1 28 11 37 1 29 13 16 1 30 13 38 1 31 13 39 1 32 14 17 1 33 14 40 1 34 15 18 2 35 15 41 1 36 16 42 1 37 16 43 1 38 17 19 2 39 17 44 1 40 18 19 1 41 18 45 1 42 19 46 1 43 20 21 1 44 20 47 1 45 20 48 1 46 21 50 1 47 21 51 1 48 21 52 1 49 22 23 2 50 22 24 1 51 23 25 1 52 23 53 1 53 24 26 2 54 24 54 1 55 25 27 2 56 25 55 1 57 26 27 1 58 26 56 1 59 27 57 1 @SUBSTRUCTURE 1 noname 1