@MOLECULE 71586885 40 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5712 -2.0009 -1.5447 O.3 1 noname -0.2430 2 O2 -1.5957 -3.1735 -2.0721 O.3 1 noname -0.2447 3 O3 -7.4048 0.6816 -1.1020 O.3 1 noname -0.2679 4 O4 -7.1705 3.2941 -0.2233 O.3 1 noname -0.2753 5 N1 -0.0222 2.9035 -0.9447 N.3 1 noname -0.3092 6 C1 -1.0494 2.1263 -0.1883 C.3 1 noname 0.0371 7 C2 -1.2312 0.7750 -0.8319 C.2 1 noname -0.0397 8 C3 -2.3214 3.0015 -0.0672 C.3 1 noname 0.0217 9 C4 -2.5177 0.1769 -0.9855 C.2 1 noname 0.0080 10 C5 -0.0376 0.1007 -1.2794 C.2 1 noname -0.0433 11 C6 1.2868 0.7710 -1.3985 C.3 1 noname 0.0162 12 C7 -3.6143 2.3245 -0.3170 C.2 1 noname -0.0379 13 C8 1.3171 2.2575 -0.9619 C.3 1 noname -0.0002 14 C9 -3.7190 0.9581 -0.7577 C.2 1 noname -0.0428 15 C10 -2.4985 -1.1865 -1.4053 C.2 1 noname 0.0329 16 C11 -0.0769 -1.2450 -1.7022 C.2 1 noname -0.0216 17 C12 -1.3342 -1.8818 -1.7287 C.2 1 noname 0.0327 18 C13 -4.7797 3.1247 -0.1283 C.2 1 noname -0.0195 19 C14 -5.0242 0.4113 -1.0219 C.2 1 noname -0.0035 20 C15 -6.1852 1.2008 -0.8462 C.2 1 noname 0.0224 21 C16 -6.0590 2.5481 -0.3975 C.2 1 noname 0.0294 22 C17 -3.0349 -3.2383 -2.0224 C.3 1 noname 0.1587 23 C18 -7.7426 0.9141 -2.4615 C.3 1 noname 0.0424 24 H1 -0.6810 1.9661 0.8411 H 1 noname 0.0519 25 H2 -2.3435 3.4766 0.9135 H 1 noname 0.0335 26 H3 -2.2785 3.8220 -0.7836 H 1 noname 0.0335 27 H4 1.6460 0.6862 -2.4241 H 1 noname 0.0329 28 H5 2.0334 0.1935 -0.8535 H 1 noname 0.0329 29 H6 0.0571 3.8413 -0.5462 H 1 noname 0.1228 30 H7 1.7715 2.3369 0.0257 H 1 noname 0.0431 31 H8 2.0013 2.8388 -1.5800 H 1 noname 0.0431 32 H9 0.7723 -1.7382 -1.9781 H 1 noname 0.0654 33 H10 -4.7014 4.0897 0.1926 H 1 noname 0.0654 34 H11 -5.1128 -0.5542 -1.3386 H 1 noname 0.0657 35 H12 -3.4242 -3.4420 -3.0199 H 1 noname 0.0892 36 H13 -3.3669 -4.0722 -1.4039 H 1 noname 0.0892 37 H14 -6.9181 4.1893 0.0855 H 1 noname 0.2183 38 H15 -8.7274 0.4948 -2.6681 H 1 noname 0.0535 39 H16 -7.7568 1.9869 -2.6541 H 1 noname 0.0535 40 H17 -7.0030 0.4390 -3.1061 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 22 1 3 2 17 1 4 2 22 1 5 3 20 1 6 3 23 1 7 4 21 1 8 4 37 1 9 5 6 1 10 5 13 1 11 5 29 1 12 6 7 1 13 6 8 1 14 6 24 1 15 7 9 2 16 7 10 1 17 8 12 1 18 8 25 1 19 8 26 1 20 9 14 1 21 9 15 1 22 10 11 1 23 10 16 2 24 11 13 1 25 11 27 1 26 11 28 1 27 12 14 1 28 12 18 2 29 13 30 1 30 13 31 1 31 14 19 2 32 15 17 2 33 16 17 1 34 16 32 1 35 18 21 1 36 18 33 1 37 19 20 1 38 19 34 1 39 20 21 2 40 22 35 1 41 22 36 1 42 23 38 1 43 23 39 1 44 23 40 1 @SUBSTRUCTURE 1 noname 1