@MOLECULE 76962197 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.7744 1.4477 -3.7364 O.2 1 noname -0.2709 2 O2 -3.0750 3.7267 -4.4696 O.3 1 noname -0.2148 3 O3 1.2285 0.9834 -8.1754 O.3 1 noname -0.2148 4 O4 -0.7590 0.9458 -7.1166 O.2 1 noname -0.2507 5 O5 -1.9123 2.2859 -3.1871 O.2 1 noname -0.2507 6 N1 1.6409 0.6590 -1.9874 N.3 1 noname -0.1375 7 N2 0.0434 1.8522 -4.8277 N.3 1 noname -0.2757 8 C1 0.5750 0.3527 -1.1504 C.2 1 noname -0.0336 9 C2 -0.7224 0.0293 -1.6506 C.2 1 noname -0.0348 10 C3 0.7710 0.3246 0.2711 C.2 1 noname -0.0348 11 C4 -0.9420 -0.5097 -3.0383 C.3 1 noname 0.0113 12 C5 2.0970 0.4847 0.8932 C.3 1 noname 0.0113 13 C6 -1.8273 0.1275 -0.7752 C.2 1 noname -0.0680 14 C7 -0.3345 0.1753 1.1342 C.2 1 noname -0.0680 15 C8 0.6519 2.3736 -3.5976 C.3 1 noname 0.0737 16 C9 -1.6355 0.1709 0.6099 C.2 1 noname -0.0654 17 C10 1.7058 1.4653 -3.0925 C.2 1 noname 0.1363 18 C11 -0.8738 -2.0379 -3.0085 C.3 1 noname -0.0612 19 C12 2.7543 -0.8877 1.0530 C.3 1 noname -0.0612 20 C13 -0.9893 2.7777 -5.2908 C.3 1 noname 0.0857 21 C14 1.0707 1.7129 -5.8585 C.3 1 noname 0.0857 22 C15 -2.0153 2.9168 -4.2613 C.2 1 noname 0.1422 23 C16 0.4655 1.1944 -7.0818 C.2 1 noname 0.1422 24 H1 -1.9218 -0.1967 -3.3989 H 1 noname 0.0313 25 H2 -0.1697 -0.1245 -3.7041 H 1 noname 0.0313 26 H3 1.9852 0.9502 1.8724 H 1 noname 0.0313 27 H4 2.7215 1.1152 0.2603 H 1 noname 0.0313 28 H5 2.5116 0.3197 -1.7176 H 1 noname 0.1371 29 H6 -2.7946 0.1821 -1.1479 H 1 noname 0.0626 30 H7 -0.2488 0.1236 2.1531 H 1 noname 0.0626 31 H8 -0.1176 2.4967 -2.8355 H 1 noname 0.0527 32 H9 1.1087 3.3216 -3.8818 H 1 noname 0.0527 33 H10 -2.4569 0.1958 1.2318 H 1 noname 0.0622 34 H11 -1.0328 -2.4284 -4.0137 H 1 noname 0.0234 35 H12 -1.6461 -2.4231 -2.3427 H 1 noname 0.0234 36 H13 0.1060 -2.3509 -2.6479 H 1 noname 0.0234 37 H14 3.7353 -0.7693 1.5132 H 1 noname 0.0234 38 H15 2.1298 -1.5182 1.6858 H 1 noname 0.0234 39 H16 2.8662 -1.3532 0.0738 H 1 noname 0.0234 40 H17 1.5185 2.6863 -6.0590 H 1 noname 0.0539 41 H18 1.8407 1.0229 -5.5133 H 1 noname 0.0539 42 H19 -1.4411 2.3906 -6.2041 H 1 noname 0.0539 43 H20 -0.5415 3.7510 -5.4912 H 1 noname 0.0539 44 H21 -3.9374 3.5226 -4.0513 H 1 noname 0.2213 45 H22 0.8370 1.0682 -9.0698 H 1 noname 0.2213 @BOND 1 1 17 2 2 2 22 1 3 2 44 1 4 3 23 1 5 3 45 1 6 4 23 2 7 5 22 2 8 6 8 1 9 6 17 1 10 6 28 1 11 7 15 1 12 7 20 1 13 7 21 1 14 8 9 2 15 8 10 1 16 9 11 1 17 9 13 1 18 10 12 1 19 10 14 2 20 11 18 1 21 11 24 1 22 11 25 1 23 12 19 1 24 12 26 1 25 12 27 1 26 13 16 2 27 13 29 1 28 14 16 1 29 14 30 1 30 15 17 1 31 15 31 1 32 15 32 1 33 16 33 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 20 22 1 41 20 42 1 42 20 43 1 43 21 23 1 44 21 40 1 45 21 41 1 @SUBSTRUCTURE 1 noname 1