@MOLECULE 97673933 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0268 0.6640 -0.9062 O.3 1 noname -0.2653 2 O2 -4.7653 0.3315 -3.5578 O.3 1 noname -0.2767 3 O3 -0.0304 1.9550 5.9821 O.3 1 noname -0.2870 4 N1 -0.2475 2.6009 -0.0512 N.3 1 noname -0.3091 5 C1 -1.3484 1.5910 -0.1539 C.3 1 noname 0.0391 6 C2 -1.8279 1.4286 -1.5758 C.2 1 noname -0.0117 7 C3 -0.8846 1.6940 -2.6600 C.2 1 noname -0.0499 8 C4 0.5077 2.1801 -2.4267 C.3 1 noname 0.0152 9 C5 0.9167 2.3675 -0.9421 C.3 1 noname -0.0002 10 C6 -2.4017 2.0169 0.9203 C.3 1 noname 0.0151 11 C7 -3.1498 0.9413 -1.8945 C.2 1 noname 0.0312 12 C8 -1.7823 2.0007 2.2424 C.2 1 noname -0.0679 13 C9 -1.2606 1.4834 -4.0224 C.2 1 noname -0.0631 14 C10 -3.5217 0.7559 -3.2479 C.2 1 noname 0.0187 15 C11 -2.5815 1.0181 -4.2763 C.2 1 noname -0.0244 16 C12 -2.5282 2.3455 3.3635 C.2 1 noname -0.0527 17 C13 -0.4469 1.6405 2.3799 C.2 1 noname -0.0527 18 C14 -1.9385 2.3301 4.6222 C.2 1 noname -0.0333 19 C15 0.1428 1.6252 3.6385 C.2 1 noname -0.0333 20 C16 -0.6031 1.9700 4.7596 C.2 1 noname -0.0078 21 C17 -3.8817 -0.6923 -0.5116 C.3 1 noname 0.0424 22 H1 -0.9454 0.6102 0.1327 H 1 noname 0.0520 23 H2 0.6616 3.1144 -2.9667 H 1 noname 0.0329 24 H3 1.2073 1.5164 -2.9348 H 1 noname 0.0329 25 H4 1.4638 1.4882 -0.6022 H 1 noname 0.0431 26 H5 1.6288 3.1877 -0.8505 H 1 noname 0.0431 27 H6 -3.2400 1.3204 0.9033 H 1 noname 0.0335 28 H7 -2.7600 3.0222 0.6992 H 1 noname 0.0335 29 H8 -0.6252 3.5351 -0.2219 H 1 noname 0.1228 30 H9 -0.6065 1.6601 -4.7849 H 1 noname 0.0626 31 H10 -2.8652 0.8660 -5.2442 H 1 noname 0.0651 32 H11 -3.5082 2.6098 3.2626 H 1 noname 0.0626 33 H12 0.1004 1.3875 1.5572 H 1 noname 0.0626 34 H13 -2.4858 2.5831 5.4449 H 1 noname 0.0650 35 H14 1.1228 1.3609 3.7394 H 1 noname 0.0650 36 H15 -4.8522 0.2576 -4.5311 H 1 noname 0.2183 37 H16 -4.5897 -0.9163 0.2864 H 1 noname 0.0535 38 H17 -4.0781 -1.3420 -1.3645 H 1 noname 0.0535 39 H18 -2.8659 -0.8599 -0.1536 H 1 noname 0.0535 40 H19 -0.6905 2.2220 6.6554 H 1 noname 0.2181 @BOND 1 1 11 1 2 1 21 1 3 2 14 1 4 2 36 1 5 3 20 1 6 3 40 1 7 4 5 1 8 4 9 1 9 4 29 1 10 5 6 1 11 5 10 1 12 5 22 1 13 6 7 2 14 6 11 1 15 7 8 1 16 7 13 1 17 8 9 1 18 8 23 1 19 8 24 1 20 9 25 1 21 9 26 1 22 10 12 1 23 10 27 1 24 10 28 1 25 11 14 2 26 12 16 2 27 12 17 1 28 13 15 2 29 13 30 1 30 14 15 1 31 15 31 1 32 16 18 1 33 16 32 1 34 17 19 2 35 17 33 1 36 18 20 2 37 18 34 1 38 19 20 1 39 19 35 1 40 21 37 1 41 21 38 1 42 21 39 1 @SUBSTRUCTURE 1 noname 1