@MOLECULE 71587370 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8345 -4.9108 -0.3318 O.3 1 noname -0.2166 2 O2 -0.8166 -5.7085 -0.7769 O.2 1 noname -0.2530 3 O3 2.1954 3.7683 -1.4181 O.2 1 noname -0.2702 4 N1 1.3615 -3.4688 1.0770 N.3 1 noname -0.2978 5 N2 0.8753 2.0800 -0.5558 N.3 1 noname -0.2035 6 C1 0.7009 -2.5782 0.0555 C.3 1 noname 0.0390 7 C2 -0.5930 -2.1063 0.6425 C.2 1 noname -0.0333 8 C3 1.7220 -1.5178 -0.5418 C.3 1 noname 0.0297 9 C4 1.2072 -0.1400 -0.4464 C.2 1 noname -0.0108 10 C5 -0.0284 0.1647 0.0964 C.2 1 noname -0.0061 11 C6 -0.9448 -0.7461 0.6461 C.2 1 noname -0.0189 12 C7 0.5032 -4.6426 1.4980 C.3 1 noname 0.0143 13 C8 -1.0368 -4.4488 1.2733 C.3 1 noname 0.0762 14 C9 -1.3775 -3.0334 1.2464 C.2 1 noname -0.0500 15 C10 -0.2383 1.5375 0.0253 C.2 1 noname -0.0188 16 C11 1.7666 1.0761 -0.8288 C.2 1 noname -0.0398 17 C12 1.8183 -2.6976 2.2793 C.3 1 noname -0.0127 18 C13 -2.1482 -0.1749 1.1569 C.2 1 noname -0.0411 19 C14 -1.4499 2.0705 0.5297 C.2 1 noname -0.0270 20 C15 -1.5418 -5.0720 0.0230 C.2 1 noname 0.1390 21 C16 -2.4140 1.2063 1.0729 C.2 1 noname -0.0452 22 C17 1.1338 3.4060 -0.8546 C.2 1 noname 0.1273 23 C18 0.1910 4.4943 -0.6065 C.3 1 noname 0.0135 24 H1 0.4112 -3.1891 -0.8046 H 1 noname 0.0521 25 H2 1.9372 -1.7545 -1.5841 H 1 noname 0.0336 26 H3 2.6986 -1.5401 -0.0630 H 1 noname 0.0336 27 H4 0.6527 -4.9007 2.5504 H 1 noname 0.0442 28 H5 0.8700 -5.5258 0.9809 H 1 noname 0.0442 29 H6 -1.5708 -4.9024 2.1191 H 1 noname 0.0466 30 H7 -2.2140 -2.7717 1.7137 H 1 noname 0.0588 31 H8 2.7139 1.1726 -1.2333 H 1 noname 0.0799 32 H9 2.3151 -3.3576 2.9843 H 1 noname 0.0394 33 H10 0.9700 -2.2163 2.7705 H 1 noname 0.0394 34 H11 2.5404 -1.9255 2.0485 H 1 noname 0.0394 35 H12 -2.8768 -0.7327 1.6201 H 1 noname 0.0629 36 H13 -1.6598 3.0676 0.5236 H 1 noname 0.0642 37 H14 -3.3120 1.5705 1.4087 H 1 noname 0.0623 38 H15 -0.7446 4.2452 -1.1104 H 1 noname 0.0328 39 H16 0.0138 4.5843 0.4652 H 1 noname 0.0328 40 H17 0.6040 5.4360 -0.9683 H 1 noname 0.0328 41 H18 -3.1011 -5.1252 -1.2480 H 1 noname 0.2213 @BOND 1 1 20 1 2 1 41 1 3 2 20 2 4 3 22 2 5 4 6 1 6 4 12 1 7 4 17 1 8 5 15 1 9 5 16 1 10 5 22 1 11 6 7 1 12 6 8 1 13 6 24 1 14 7 11 1 15 7 14 2 16 8 9 1 17 8 25 1 18 8 26 1 19 9 10 1 20 9 16 2 21 10 11 2 22 10 15 1 23 11 18 1 24 12 13 1 25 12 27 1 26 12 28 1 27 13 14 1 28 13 20 1 29 13 29 1 30 14 30 1 31 15 19 2 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 18 21 2 37 18 35 1 38 19 21 1 39 19 36 1 40 21 37 1 41 22 23 1 42 23 38 1 43 23 39 1 44 23 40 1 @SUBSTRUCTURE 1 noname 1