@MOLECULE 91864496 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 2.0022 2.6148 1.3150 O.3 1 noname -0.3769 2 O2 2.8746 -0.2051 -2.1422 O.2 1 noname -0.3053 3 C1 2.1223 1.2286 1.7462 C.3 1 noname 0.0797 4 C2 3.6234 0.7262 1.8104 C.3 1 noname -0.0021 5 C3 3.7126 -0.6357 2.3444 C.2 1 noname -0.0781 6 C4 2.6697 -3.7223 1.9631 C.3 1 noname -0.0288 7 C5 4.1067 -3.0715 1.9445 C.3 1 noname -0.0311 8 C6 0.2596 -0.7674 -1.0003 C.3 1 noname -0.0214 9 C7 0.1905 -2.2999 -0.6683 C.3 1 noname -0.0306 10 C8 1.9648 -3.5390 0.6796 C.2 1 noname -0.0798 11 C9 4.0932 -1.6647 1.5403 C.2 1 noname -0.0814 12 C10 1.2322 0.3929 0.9012 C.2 1 noname -0.0245 13 C11 1.3338 0.0366 -0.3974 C.2 1 noname 0.0270 14 C12 0.8518 -2.7690 0.5565 C.2 1 noname -0.0823 15 C13 3.3631 -0.8240 3.7575 C.3 1 noname -0.0438 16 C14 2.6381 -4.2292 -0.4327 C.3 1 noname -0.0439 17 C15 2.4062 0.4735 -1.2010 C.2 1 noname 0.0917 18 C16 2.4557 3.6451 2.2148 C.3 1 noname 0.0364 19 H1 1.6980 1.1484 2.7609 H 1 noname 0.0651 20 H2 4.1073 0.8503 0.8375 H 1 noname 0.0342 21 H3 4.2283 1.3555 2.4721 H 1 noname 0.0342 22 H4 2.0729 -3.3560 2.7932 H 1 noname 0.0315 23 H5 2.7603 -4.7884 2.1737 H 1 noname 0.0315 24 H6 4.5825 -3.1914 2.9164 H 1 noname 0.0313 25 H7 4.7707 -3.6172 1.2613 H 1 noname 0.0313 26 H8 -0.6933 -0.2850 -0.7711 H 1 noname 0.0320 27 H9 0.2937 -0.7127 -2.0954 H 1 noname 0.0320 28 H10 -0.8633 -2.5979 -0.6211 H 1 noname 0.0313 29 H11 0.5788 -2.8059 -1.5393 H 1 noname 0.0313 30 H12 4.3462 -1.4744 0.5896 H 1 noname 0.0575 31 H13 0.4311 0.0323 1.3902 H 1 noname 0.0607 32 H14 0.4438 -2.4289 1.3991 H 1 noname 0.0575 33 H15 3.1219 0.1030 4.2863 H 1 noname 0.0276 34 H16 2.4861 -1.4623 3.8559 H 1 noname 0.0276 35 H17 4.2067 -1.2638 4.2901 H 1 noname 0.0276 36 H18 2.1555 -4.2630 -1.4048 H 1 noname 0.0276 37 H19 2.9054 -5.2400 -0.1245 H 1 noname 0.0276 38 H20 3.6123 -3.7521 -0.5395 H 1 noname 0.0276 39 H21 2.8732 1.3747 -1.0389 H 1 noname 0.1094 40 H22 2.3021 4.6217 1.7559 H 1 noname 0.0529 41 H23 1.8916 3.5884 3.1458 H 1 noname 0.0529 42 H24 3.5162 3.5043 2.4234 H 1 noname 0.0529 @BOND 1 3 1 1 2 1 18 1 3 2 17 2 4 3 4 1 5 3 12 1 6 3 19 1 7 4 5 1 8 4 20 1 9 4 21 1 10 5 11 2 11 5 15 1 12 6 7 1 13 6 10 1 14 6 22 1 15 6 23 1 16 7 11 1 17 7 24 1 18 7 25 1 19 8 9 1 20 8 13 1 21 8 26 1 22 8 27 1 23 9 14 1 24 9 28 1 25 9 29 1 26 10 14 2 27 10 16 1 28 11 30 1 29 12 13 2 30 12 31 1 31 13 17 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1 @SUBSTRUCTURE 1 noname 1