@MOLECULE 91663248 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9268 -2.4036 -1.3755 O.3 1 noname -0.1817 2 O2 -2.4389 -0.3991 -2.4550 O.2 1 noname -0.2279 3 N1 -2.2446 -3.7543 -4.7918 N.3 1 noname -0.3036 4 N2 -1.3325 -0.2166 -0.3866 N.3 1 noname -0.1046 5 C1 -2.4493 -2.9769 -2.5921 C.3 1 noname 0.0826 6 C2 -2.3459 -4.4932 -2.5340 C.3 1 noname -0.0119 7 C3 -1.6475 -2.7771 -3.8997 C.3 1 noname 0.0251 8 C4 -2.3625 -4.9583 -3.9823 C.3 1 noname 0.0005 9 C5 -1.3407 -4.0073 -5.9127 C.3 1 noname -0.0132 10 C6 -1.9321 -0.9764 -1.4688 C.2 1 noname 0.1405 11 C7 -0.2920 -0.8806 0.3580 C.2 1 noname -0.0160 12 C8 -1.8561 1.1241 -0.1923 C.2 1 noname -0.0160 13 C9 -0.2159 -0.7169 1.7925 C.2 1 noname -0.0265 14 C10 -2.9676 1.7178 -0.9482 C.2 1 noname -0.0265 15 C11 -1.2991 1.9770 0.8375 C.2 1 noname -0.0265 16 C12 0.7458 -1.7040 -0.2637 C.2 1 noname -0.0265 17 C13 -3.5166 3.0084 -0.6549 C.2 1 noname -0.0516 18 C14 0.8727 -1.2409 2.5628 C.2 1 noname -0.0516 19 C15 -1.8243 3.2665 1.1684 C.2 1 noname -0.0516 20 C16 1.8312 -2.2583 0.4882 C.2 1 noname -0.0516 21 C17 -2.9311 3.7497 0.4188 C.2 1 noname -0.0548 22 C18 1.8758 -1.9889 1.8912 C.2 1 noname -0.0548 23 H1 -3.5176 -2.7145 -2.6897 H 1 noname 0.0624 24 H2 -3.2140 -4.8969 -2.0128 H 1 noname 0.0307 25 H3 -1.3912 -4.7666 -2.0846 H 1 noname 0.0307 26 H4 -1.8275 -1.7741 -4.2866 H 1 noname 0.0457 27 H5 -0.5896 -3.0006 -3.7618 H 1 noname 0.0457 28 H6 -3.3125 -5.4481 -4.1958 H 1 noname 0.0431 29 H7 -1.5522 -5.6635 -4.1671 H 1 noname 0.0431 30 H8 -1.7890 -4.7410 -6.5826 H 1 noname 0.0394 31 H9 -1.1663 -3.0784 -6.4557 H 1 noname 0.0394 32 H10 -0.3928 -4.3911 -5.5355 H 1 noname 0.0394 33 H11 -3.3681 1.1848 -1.7201 H 1 noname 0.0639 34 H12 -0.9614 -0.2119 2.2717 H 1 noname 0.0639 35 H13 -0.4877 1.6398 1.3556 H 1 noname 0.0639 36 H14 0.6944 -1.8892 -1.2654 H 1 noname 0.0639 37 H15 -4.2973 3.3849 -1.1926 H 1 noname 0.0623 38 H16 0.9259 -1.0806 3.5688 H 1 noname 0.0623 39 H17 -1.4163 3.8224 1.9199 H 1 noname 0.0623 40 H18 2.5485 -2.8264 0.0376 H 1 noname 0.0623 41 H19 2.6613 -2.3492 2.4330 H 1 noname 0.0622 42 H20 -3.3231 4.6610 0.6560 H 1 noname 0.0622 @BOND 1 1 5 1 2 1 10 1 3 2 10 2 4 3 7 1 5 3 8 1 6 3 9 1 7 4 10 1 8 4 11 1 9 4 12 1 10 5 6 1 11 5 7 1 12 5 23 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 26 1 17 7 27 1 18 8 28 1 19 8 29 1 20 9 30 1 21 9 31 1 22 9 32 1 23 11 13 2 24 11 16 1 25 12 14 2 26 12 15 1 27 13 18 1 28 13 34 1 29 14 17 1 30 14 33 1 31 15 19 2 32 15 35 1 33 16 20 2 34 16 36 1 35 17 21 2 36 17 37 1 37 18 22 2 38 18 38 1 39 19 21 1 40 19 39 1 41 20 22 1 42 20 40 1 43 21 42 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1