@MOLECULE 76967452 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.0225 11.1132 -0.6292 O.3 1 noname -0.3328 2 O2 -2.0525 11.6644 -1.2895 O.3 1 noname -0.2423 3 O3 0.3422 7.8451 -3.1598 O.3 1 noname -0.3873 4 O4 -7.0603 8.4489 -3.2012 O.3 1 noname -0.2640 5 O5 -2.0480 8.2812 -1.7103 O.3 1 noname -0.3849 6 O6 2.6007 9.5420 -1.9641 O.3 1 noname -0.3869 7 O7 -7.7677 8.9509 -0.2018 O.3 1 noname -0.3896 8 O8 0.0483 13.5249 -2.2647 O.3 1 noname -0.2098 9 O9 0.1249 12.0213 -3.8952 O.2 1 noname -0.2442 10 O10 -2.8369 11.4471 -3.9779 O.3 1 noname -0.2751 11 O11 -11.7308 7.3525 -2.4977 O.3 1 noname -0.2824 12 O12 -9.4155 5.6519 -6.3049 O.3 1 noname -0.2838 13 C1 0.2678 8.8402 -2.1376 C.3 1 noname 0.1139 14 C2 -1.1739 9.3720 -2.0451 C.3 1 noname 0.1338 15 C3 1.3110 9.9594 -2.4044 C.3 1 noname 0.1186 16 C4 -1.2475 10.5099 -0.9667 C.3 1 noname 0.1929 17 C5 0.9385 11.3242 -1.7358 C.3 1 noname 0.1743 18 C6 -7.2205 9.7397 -2.5525 C.3 1 noname 0.1155 19 C7 -8.2493 9.6603 -1.3552 C.3 1 noname 0.0892 20 C8 -9.5105 8.7959 -1.6334 C.3 1 noname 0.0431 21 C9 -5.8595 10.2834 -2.2279 C.2 1 noname -0.0415 22 C10 -9.4253 7.9516 -2.8392 C.2 1 noname -0.0107 23 C11 0.3839 12.3009 -2.7021 C.2 1 noname 0.1515 24 C12 -8.2285 7.8376 -3.5956 C.2 1 noname 0.0142 25 C13 -3.3062 11.3089 -1.6357 C.2 1 noname 0.0263 26 C14 -4.9363 10.5389 -3.2679 C.2 1 noname -0.0099 27 C15 -5.4642 10.6367 -0.9031 C.2 1 noname -0.0501 28 C16 -3.6865 11.1147 -2.9818 C.2 1 noname 0.0311 29 C17 -4.1871 11.0985 -0.5858 C.2 1 noname -0.0156 30 C18 -10.5895 7.2657 -3.2334 C.2 1 noname 0.0127 31 C19 -8.2245 7.0540 -4.7699 C.2 1 noname -0.0160 32 C20 -10.5776 6.5021 -4.4075 C.2 1 noname -0.0171 33 C21 -9.4034 6.3953 -5.1756 C.2 1 noname 0.0081 34 H1 0.4967 8.3844 -1.1752 H 1 noname 0.0658 35 H2 -1.4448 9.7388 -3.0320 H 1 noname 0.0682 36 H3 1.3981 10.0752 -3.4847 H 1 noname 0.0662 37 H4 -1.6018 10.0281 -0.0501 H 1 noname 0.0956 38 H5 1.8426 11.7820 -1.3191 H 1 noname 0.0743 39 H6 -7.6433 10.4307 -3.3022 H 1 noname 0.0688 40 H7 -8.5739 10.6944 -1.1281 H 1 noname 0.0635 41 H8 -10.3706 9.4584 -1.7076 H 1 noname 0.0345 42 H9 -9.7565 8.1252 -0.7971 H 1 noname 0.0345 43 H10 1.2790 7.5593 -3.1749 H 1 noname 0.2106 44 H11 -2.9631 8.6309 -1.6431 H 1 noname 0.2108 45 H12 2.8034 8.7343 -2.4811 H 1 noname 0.2107 46 H13 -5.1786 10.3274 -4.2510 H 1 noname 0.0654 47 H14 -6.0667 10.6223 -0.1144 H 1 noname 0.0627 48 H15 -3.9449 11.2800 0.4019 H 1 noname 0.0651 49 H16 -7.3709 6.9629 -5.3321 H 1 noname 0.0677 50 H17 -7.2873 9.5218 0.4110 H 1 noname 0.2105 51 H18 -11.4327 6.0277 -4.7022 H 1 noname 0.0677 52 H19 -0.5864 14.0445 -2.7955 H 1 noname 0.2214 53 H20 -3.2539 11.2496 -4.8425 H 1 noname 0.2183 54 H21 -12.4330 6.8144 -2.9194 H 1 noname 0.2182 55 H22 -8.5285 5.6753 -6.7210 H 1 noname 0.2181 @BOND 1 1 16 1 2 1 17 1 3 16 2 1 4 2 25 1 5 13 3 1 6 3 43 1 7 4 18 1 8 4 24 1 9 14 5 1 10 5 44 1 11 15 6 1 12 6 45 1 13 19 7 1 14 7 50 1 15 8 23 1 16 8 52 1 17 9 23 2 18 10 28 1 19 10 53 1 20 11 30 1 21 11 54 1 22 12 33 1 23 12 55 1 24 13 14 1 25 13 15 1 26 13 34 1 27 14 16 1 28 14 35 1 29 15 17 1 30 15 36 1 31 16 37 1 32 17 23 1 33 17 38 1 34 18 19 1 35 18 21 1 36 18 39 1 37 19 20 1 38 19 40 1 39 20 22 1 40 20 41 1 41 20 42 1 42 21 26 2 43 21 27 1 44 22 24 1 45 22 30 2 46 24 31 2 47 25 28 2 48 25 29 1 49 26 28 1 50 26 46 1 51 27 29 2 52 27 47 1 53 29 48 1 54 30 32 1 55 31 33 1 56 31 49 1 57 32 33 2 58 32 51 1 @SUBSTRUCTURE 1 noname 1