@MOLECULE 91864483 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6596 -8.5979 -1.7240 S.3 1 noname -0.2392 2 O1 4.1539 -5.8042 -3.6772 O.2 1 noname -0.2744 3 N1 1.9883 -4.8448 -0.5049 N.3 1 noname -0.3025 4 N2 5.9041 -5.5940 -2.1491 N.3 1 noname -0.1309 5 C1 4.9487 -5.1182 -1.1336 C.3 1 noname 0.0271 6 C2 4.1618 -6.2538 -0.3651 C.3 1 noname -0.0148 7 C3 4.1521 -3.8164 -1.5244 C.3 1 noname -0.0235 8 C4 2.8773 -5.7274 0.3313 C.3 1 noname 0.0023 9 C5 2.6189 -4.0504 -1.5966 C.3 1 noname -0.0002 10 C6 3.7907 -7.5189 -1.1634 C.3 1 noname -0.0598 11 C7 0.9199 -5.6012 -1.1890 C.3 1 noname 0.0031 12 C8 -0.1110 -6.1947 -0.2128 C.3 1 noname 0.0380 13 C9 7.2112 -5.9858 -1.7141 C.2 1 noname -0.0207 14 C10 5.3920 -5.6641 -3.4818 C.2 1 noname 0.1335 15 C11 6.0994 -5.4812 -4.7876 C.3 1 noname 0.0189 16 C12 -1.0420 -7.1281 -0.8416 C.2 1 noname 0.0114 17 C13 8.1298 -6.5695 -2.6377 C.2 1 noname -0.0346 18 C14 7.7241 -5.9791 -0.3561 C.2 1 noname -0.0346 19 C15 6.1721 -6.6769 -5.7496 C.3 1 noname -0.0571 20 C16 9.4091 -7.0328 -2.2882 C.2 1 noname -0.0539 21 C17 9.0213 -6.4197 -0.0048 C.2 1 noname -0.0539 22 C18 -2.4347 -7.0516 -0.7741 C.2 1 noname -0.0338 23 C19 9.8726 -6.9444 -0.9756 C.2 1 noname -0.0613 24 C20 -3.1284 -8.1016 -1.4052 C.2 1 noname -0.0311 25 C21 -2.3240 -9.0716 -2.0081 C.2 1 noname -0.0022 26 H1 5.5119 -4.6456 -0.3364 H 1 noname 0.0480 27 H2 4.8039 -6.6173 0.4351 H 1 noname 0.0329 28 H3 4.3658 -3.0290 -0.8016 H 1 noname 0.0296 29 H4 4.5165 -3.4251 -2.4742 H 1 noname 0.0296 30 H5 2.2991 -6.5695 0.7117 H 1 noname 0.0433 31 H6 3.2572 -5.0869 1.1273 H 1 noname 0.0433 32 H7 2.1090 -3.0915 -1.6893 H 1 noname 0.0431 33 H8 2.4384 -4.6284 -2.5029 H 1 noname 0.0431 34 H9 3.2553 -8.2132 -0.5158 H 1 noname 0.0234 35 H10 3.1554 -7.2439 -2.0054 H 1 noname 0.0234 36 H11 4.6990 -7.9943 -1.5337 H 1 noname 0.0234 37 H12 0.4129 -4.9504 -1.9014 H 1 noname 0.0434 38 H13 1.3535 -6.4164 -1.7682 H 1 noname 0.0434 39 H14 -0.6700 -5.3874 0.2604 H 1 noname 0.0337 40 H15 0.4814 -6.7788 0.4914 H 1 noname 0.0337 41 H16 5.6822 -4.6199 -5.3093 H 1 noname 0.0358 42 H17 7.1393 -5.2668 -4.5409 H 1 noname 0.0358 43 H18 7.8799 -6.7276 -3.5778 H 1 noname 0.0639 44 H19 7.1694 -5.6651 0.4389 H 1 noname 0.0639 45 H20 6.7148 -6.3869 -6.6493 H 1 noname 0.0235 46 H21 5.1628 -6.9886 -6.0187 H 1 noname 0.0235 47 H22 6.6901 -7.5035 -5.2634 H 1 noname 0.0235 48 H23 10.0039 -7.4562 -2.9681 H 1 noname 0.0623 49 H24 9.3852 -6.3794 0.9525 H 1 noname 0.0623 50 H25 -2.9208 -6.2970 -0.2856 H 1 noname 0.0634 51 H26 10.8125 -7.2731 -0.7352 H 1 noname 0.0622 52 H27 -4.1464 -8.1511 -1.4171 H 1 noname 0.0631 53 H28 -2.6374 -9.8987 -2.5209 H 1 noname 0.0739 @BOND 1 1 16 1 2 1 25 1 3 2 14 2 4 3 8 1 5 3 9 1 6 3 11 1 7 5 4 1 8 4 13 1 9 4 14 1 10 5 6 1 11 5 7 1 12 5 26 1 13 6 8 1 14 6 10 1 15 6 27 1 16 7 9 1 17 7 28 1 18 7 29 1 19 8 30 1 20 8 31 1 21 9 32 1 22 9 33 1 23 10 34 1 24 10 35 1 25 10 36 1 26 11 12 1 27 11 37 1 28 11 38 1 29 12 16 1 30 12 39 1 31 12 40 1 32 13 17 2 33 13 18 1 34 14 15 1 35 15 19 1 36 15 41 1 37 15 42 1 38 16 22 2 39 17 20 1 40 17 43 1 41 18 21 2 42 18 44 1 43 19 45 1 44 19 46 1 45 19 47 1 46 20 23 2 47 20 48 1 48 21 23 1 49 21 49 1 50 22 24 1 51 22 50 1 52 23 51 1 53 24 25 2 54 24 52 1 55 25 53 1 @SUBSTRUCTURE 1 noname 1