@MOLECULE 91617994 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 0.1681 -1.4941 0.2832 O.3 1 noname -0.3699 2 O2 3.1947 -2.9435 1.2121 O.3 1 noname -0.3865 3 O3 2.0561 0.5479 3.7759 O.3 1 noname -0.3957 4 O4 2.0150 3.6959 0.2965 O.3 1 noname -0.2672 5 O5 0.5661 -8.2475 4.3443 O.3 1 noname -0.2675 6 O6 -0.4754 4.7680 1.0481 O.3 1 noname -0.2760 7 O7 1.2490 -9.2352 1.7386 O.3 1 noname -0.2768 8 C1 1.8310 -2.7191 1.6463 C.3 1 noname 0.0999 9 C2 1.7727 -1.2177 2.0439 C.3 1 noname 0.0439 10 C3 0.3723 -0.8098 1.5138 C.3 1 noname 0.0907 11 C4 0.7483 -2.7741 0.4923 C.3 1 noname 0.0771 12 C5 1.4693 -3.6997 2.8149 C.3 1 noname 0.0242 13 C6 2.0312 -0.8502 3.5309 C.3 1 noname 0.0517 14 C7 0.1609 0.6383 1.2880 C.2 1 noname -0.0455 15 C8 1.3977 -5.1415 2.5113 C.2 1 noname -0.0583 16 C9 1.1668 1.4994 0.7843 C.2 1 noname -0.0105 17 C10 -1.0836 1.2015 1.6235 C.2 1 noname -0.0515 18 C11 1.0432 -6.0156 3.5660 C.2 1 noname -0.0224 19 C12 1.6821 -5.6579 1.2251 C.2 1 noname -0.0633 20 C13 0.9917 2.8928 0.7426 C.2 1 noname 0.0269 21 C14 -1.2920 2.5818 1.5348 C.2 1 noname -0.0205 22 C15 -0.2594 3.4323 1.1067 C.2 1 noname 0.0243 23 C16 0.9727 -7.4236 3.3172 C.2 1 noname 0.0228 24 C17 1.6362 -7.0226 0.9757 C.2 1 noname -0.0245 25 C18 1.2979 -7.9020 2.0202 C.2 1 noname 0.0184 26 C19 2.8472 4.1366 1.3745 C.3 1 noname 0.0424 27 C20 -0.8616 -8.4344 4.3057 C.3 1 noname 0.0424 28 H1 2.5553 -0.7185 1.4594 H 1 noname 0.0387 29 H2 -0.3777 -1.1761 2.2197 H 1 noname 0.0659 30 H3 -0.0954 -3.4470 0.7239 H 1 noname 0.0597 31 H4 1.1549 -3.0918 -0.4669 H 1 noname 0.0597 32 H5 0.4908 -3.4231 3.2028 H 1 noname 0.0346 33 H6 2.1764 -3.5921 3.6383 H 1 noname 0.0346 34 H7 1.2561 -1.2647 4.1638 H 1 noname 0.0568 35 H8 2.9893 -1.2667 3.8398 H 1 noname 0.0568 36 H9 3.3486 -3.9074 1.0807 H 1 noname 0.2109 37 H10 2.0630 1.1344 0.4571 H 1 noname 0.0654 38 H11 -1.8589 0.6105 1.9515 H 1 noname 0.0627 39 H12 2.2226 0.7098 4.7280 H 1 noname 0.2100 40 H13 0.8333 -5.6351 4.5024 H 1 noname 0.0654 41 H14 1.9136 -5.0554 0.4377 H 1 noname 0.0626 42 H15 -2.1990 2.9717 1.7981 H 1 noname 0.0651 43 H16 1.8704 -7.4104 0.0571 H 1 noname 0.0651 44 H17 -1.3920 4.9636 1.3344 H 1 noname 0.2183 45 H18 0.9718 -9.7282 2.5389 H 1 noname 0.2183 46 H19 3.6443 4.7687 0.9831 H 1 noname 0.0535 47 H20 2.2489 4.7053 2.0863 H 1 noname 0.0535 48 H21 3.2821 3.2715 1.8749 H 1 noname 0.0535 49 H22 -1.1648 -9.0877 5.1239 H 1 noname 0.0535 50 H23 -1.3573 -7.4691 4.4087 H 1 noname 0.0535 51 H24 -1.1431 -8.8879 3.3553 H 1 noname 0.0535 @BOND 1 1 10 1 2 1 11 1 3 8 2 1 4 2 36 1 5 3 13 1 6 3 39 1 7 4 20 1 8 4 26 1 9 5 23 1 10 5 27 1 11 6 22 1 12 6 44 1 13 7 25 1 14 7 45 1 15 8 9 1 16 8 11 1 17 8 12 1 18 9 10 1 19 9 13 1 20 9 28 1 21 10 14 1 22 10 29 1 23 11 30 1 24 11 31 1 25 12 15 1 26 12 32 1 27 12 33 1 28 13 34 1 29 13 35 1 30 14 16 2 31 14 17 1 32 15 18 2 33 15 19 1 34 16 20 1 35 16 37 1 36 17 21 2 37 17 38 1 38 18 23 1 39 18 40 1 40 19 24 2 41 19 41 1 42 20 22 2 43 21 22 1 44 21 42 1 45 23 25 2 46 24 25 1 47 24 43 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1