@MOLECULE 91810681 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 3.0733 4.3852 0.9527 O.3 1 noname -0.3785 2 O2 5.0512 3.0749 -0.1141 O.3 1 noname -0.3895 3 O3 -1.9597 4.1454 0.3010 O.2 1 noname -0.2977 4 O4 2.4133 3.3011 3.4194 O.2 1 noname -0.2772 5 O5 -4.9958 3.5364 -5.4783 O.2 1 noname -0.3014 6 O6 3.6282 0.7558 3.7447 O.3 1 noname -0.3883 7 C1 1.7744 2.7171 -1.1126 C.3 1 noname -0.0261 8 C2 1.4624 2.5678 0.4242 C.3 1 noname 0.0162 9 C3 0.4784 2.4604 -2.0047 C.3 1 noname -0.0272 10 C4 -0.6792 3.5191 -1.6882 C.3 1 noname 0.0298 11 C5 2.8612 2.9712 1.0488 C.3 1 noname 0.1567 12 C6 -2.0564 3.2963 -2.5126 C.3 1 noname -0.0009 13 C7 3.1579 2.0179 -1.2654 C.3 1 noname -0.0199 14 C8 0.3237 3.5624 0.8276 C.3 1 noname 0.0153 15 C9 3.8841 2.2782 0.0941 C.3 1 noname 0.0909 16 C10 0.7591 2.4866 -3.5307 C.3 1 noname -0.0491 17 C11 -1.8799 2.2250 -3.6898 C.3 1 noname -0.0246 18 C12 -0.8527 3.7711 -0.1427 C.2 1 noname 0.1360 19 C13 -0.5066 2.3019 -4.4220 C.3 1 noname -0.0489 20 C14 0.9751 1.1158 0.8318 C.3 1 noname -0.0556 21 C15 -3.2618 2.7705 -1.6206 C.3 1 noname -0.0551 22 C16 -2.9390 2.2913 -4.8674 C.3 1 noname 0.0138 23 C17 -2.5664 4.5438 -3.0705 C.2 1 noname -0.0438 24 C18 3.1186 2.7244 2.5635 C.2 1 noname 0.1760 25 C19 -3.8996 3.5253 -4.8777 C.2 1 noname 0.0920 26 C20 -3.3946 4.6547 -4.1229 C.2 1 noname 0.0175 27 C21 4.1837 1.8191 2.9849 C.3 1 noname 0.1048 28 H1 2.0488 3.7537 -1.3271 H 1 noname 0.0313 29 H2 0.1347 1.4442 -1.8001 H 1 noname 0.0313 30 H3 -0.2517 4.4641 -2.0144 H 1 noname 0.0394 31 H4 3.0105 0.9462 -1.3992 H 1 noname 0.0297 32 H5 3.7232 2.3826 -2.1230 H 1 noname 0.0297 33 H6 -0.0604 3.2951 1.8120 H 1 noname 0.0353 34 H7 0.7516 4.5559 0.9615 H 1 noname 0.0353 35 H8 4.1986 1.3094 0.4948 H 1 noname 0.0635 36 H9 1.2549 3.4212 -3.7930 H 1 noname 0.0270 37 H10 1.4927 1.7194 -3.7783 H 1 noname 0.0270 38 H11 -1.9271 1.1899 -3.2919 H 1 noname 0.0316 39 H12 -0.5395 3.0902 -5.1741 H 1 noname 0.0270 40 H13 -0.3540 1.4448 -5.0779 H 1 noname 0.0270 41 H14 0.7788 1.0859 1.9035 H 1 noname 0.0237 42 H15 0.0619 0.8731 0.2883 H 1 noname 0.0237 43 H16 1.7493 0.3897 0.5838 H 1 noname 0.0237 44 H17 -4.1476 2.6462 -2.2436 H 1 noname 0.0239 45 H18 -3.4713 3.4921 -0.8310 H 1 noname 0.0239 46 H19 -2.9934 1.8124 -1.1754 H 1 noname 0.0239 47 H20 -3.5266 1.3733 -4.8798 H 1 noname 0.0353 48 H21 -2.4331 2.2328 -5.8311 H 1 noname 0.0353 49 H22 -2.2765 5.3842 -2.6347 H 1 noname 0.0583 50 H23 3.9425 4.6124 1.3441 H 1 noname 0.2116 51 H24 5.6644 2.6046 -0.7169 H 1 noname 0.2105 52 H25 -3.6768 5.5625 -4.3992 H 1 noname 0.0656 53 H26 4.6854 1.4142 2.1060 H 1 noname 0.0647 54 H27 4.9036 2.3644 3.5953 H 1 noname 0.0647 55 H28 4.3432 0.1482 4.0276 H 1 noname 0.2106 @BOND 1 11 1 1 2 1 50 1 3 15 2 1 4 2 51 1 5 3 18 2 6 4 24 2 7 5 25 2 8 6 27 1 9 6 55 1 10 7 8 1 11 7 9 1 12 7 13 1 13 7 28 1 14 8 11 1 15 8 14 1 16 8 20 1 17 9 10 1 18 9 16 1 19 9 29 1 20 10 12 1 21 10 18 1 22 10 30 1 23 11 15 1 24 11 24 1 25 12 17 1 26 12 21 1 27 12 23 1 28 13 15 1 29 13 31 1 30 13 32 1 31 14 18 1 32 14 33 1 33 14 34 1 34 15 35 1 35 16 19 1 36 16 36 1 37 16 37 1 38 17 19 1 39 17 22 1 40 17 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 25 1 50 22 47 1 51 22 48 1 52 23 26 2 53 23 49 1 54 24 27 1 55 25 26 1 56 26 52 1 57 27 53 1 58 27 54 1 @SUBSTRUCTURE 1 noname 1