@MOLECULE 66713581 55 61 1 SMALL USER_CHARGES @ATOM 1 O1 4.6917 -2.3998 0.0662 O.3 1 noname -0.3731 2 O2 4.6879 2.3495 0.0288 O.2 1 noname -0.2734 3 O3 -2.0937 3.1145 -0.9076 O.3 1 noname -0.2675 4 O4 -0.2227 4.3200 0.6424 O.3 1 noname -0.2660 5 N1 1.0635 -2.3048 -3.3907 N.3 1 noname -0.2954 6 N2 2.9671 1.0296 -0.9658 N.3 1 noname -0.1285 7 C1 1.3725 -0.0978 -2.4177 C.3 1 noname 0.0306 8 C2 2.6490 -0.2688 -1.4967 C.3 1 noname 0.0393 9 C3 0.4251 -1.3596 -2.4227 C.3 1 noname 0.0219 10 C4 2.4277 -1.1550 -0.2034 C.3 1 noname 0.0096 11 C5 1.5779 -2.4306 -0.5154 C.3 1 noname -0.0105 12 C6 0.1761 -1.9700 -1.0209 C.3 1 noname -0.0295 13 C7 1.7260 -0.0017 -3.9380 C.3 1 noname -0.0275 14 C8 0.8448 1.1550 -1.8261 C.2 1 noname -0.0261 15 C9 1.8215 -1.4800 -4.3613 C.3 1 noname -0.0002 16 C10 3.8096 -1.3587 0.5455 C.3 1 noname 0.0712 17 C11 2.3151 -3.3002 -1.4623 C.2 1 noname -0.0556 18 C12 1.9477 -3.4086 -2.8724 C.3 1 noname 0.0200 19 C13 1.8389 1.7951 -1.0102 C.2 1 noname -0.0163 20 C14 4.7009 -0.0698 0.5509 C.3 1 noname 0.0485 21 C15 4.1546 1.2300 -0.1290 C.2 1 noname 0.1354 22 C16 -0.4994 1.6323 -1.8699 C.2 1 noname -0.0069 23 C17 3.4589 -3.9249 -1.1503 C.2 1 noname -0.0568 24 C18 4.1760 -3.7513 0.0907 C.3 1 noname 0.0655 25 C19 1.5202 2.9339 -0.2091 C.2 1 noname 0.0062 26 C20 -0.8142 2.6911 -0.9845 C.2 1 noname 0.0278 27 C21 0.1570 3.3195 -0.1806 C.2 1 noname 0.0340 28 C22 -2.7769 2.3771 0.0953 C.3 1 noname 0.0424 29 C23 -0.1248 5.5598 -0.0431 C.3 1 noname 0.0424 30 H1 3.4878 -0.6605 -2.0646 H 1 noname 0.0490 31 H2 -0.5648 -1.0933 -2.8148 H 1 noname 0.0477 32 H3 1.8207 -0.5965 0.5321 H 1 noname 0.0352 33 H4 1.3893 -2.9743 0.4108 H 1 noname 0.0354 34 H5 -0.4795 -2.8359 -1.1130 H 1 noname 0.0289 35 H6 -0.2783 -1.2599 -0.3300 H 1 noname 0.0289 36 H7 0.9052 0.4769 -4.4723 H 1 noname 0.0290 37 H8 2.6368 0.5637 -4.1349 H 1 noname 0.0290 38 H9 1.3915 -1.6018 -5.3555 H 1 noname 0.0431 39 H10 2.8458 -1.8517 -4.3896 H 1 noname 0.0431 40 H11 3.6110 -1.5605 1.6029 H 1 noname 0.0612 41 H12 1.4688 -4.3715 -3.0502 H 1 noname 0.0477 42 H13 2.8696 -3.4658 -3.4512 H 1 noname 0.0477 43 H14 5.0075 0.1557 1.5723 H 1 noname 0.0388 44 H15 5.6974 -0.3121 0.1814 H 1 noname 0.0388 45 H16 -1.1931 1.2337 -2.5026 H 1 noname 0.0654 46 H17 3.8389 -4.5494 -1.8179 H 1 noname 0.0600 47 H18 3.4863 -3.8620 0.9274 H 1 noname 0.0611 48 H19 5.0367 -4.4200 0.1008 H 1 noname 0.0611 49 H20 2.2343 3.4413 0.3134 H 1 noname 0.0668 50 H21 -3.8100 2.7190 0.1574 H 1 noname 0.0535 51 H22 -2.7596 1.3170 -0.1580 H 1 noname 0.0535 52 H23 -2.2855 2.5291 1.0563 H 1 noname 0.0535 53 H24 -0.4314 6.3676 0.6214 H 1 noname 0.0535 54 H25 -0.7740 5.5431 -0.9185 H 1 noname 0.0535 55 H26 0.9062 5.7202 -0.3584 H 1 noname 0.0535 @BOND 1 1 16 1 2 1 24 1 3 2 21 2 4 3 26 1 5 3 28 1 6 4 27 1 7 4 29 1 8 5 9 1 9 5 15 1 10 5 18 1 11 6 8 1 12 6 19 1 13 6 21 1 14 7 8 1 15 7 9 1 16 7 13 1 17 7 14 1 18 8 10 1 19 8 30 1 20 9 12 1 21 9 31 1 22 10 11 1 23 10 16 1 24 10 32 1 25 11 12 1 26 11 17 1 27 11 33 1 28 12 34 1 29 12 35 1 30 13 15 1 31 13 36 1 32 13 37 1 33 14 19 1 34 14 22 2 35 15 38 1 36 15 39 1 37 16 20 1 38 16 40 1 39 17 18 1 40 17 23 2 41 18 41 1 42 18 42 1 43 19 25 2 44 20 21 1 45 20 43 1 46 20 44 1 47 22 26 1 48 22 45 1 49 23 24 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 27 1 54 25 49 1 55 26 27 2 56 28 50 1 57 28 51 1 58 28 52 1 59 29 53 1 60 29 54 1 61 29 55 1 @SUBSTRUCTURE 1 noname 1