@MOLECULE 112500407 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.1873 3.7270 0.8635 O.3 1 noname -0.3892 2 O2 4.0907 -3.2166 -2.1102 O.3 1 noname -0.3924 3 C1 0.4079 0.1370 0.0046 C.3 1 noname -0.0301 4 C2 1.8242 0.2994 0.7291 C.3 1 noname -0.0344 5 C3 -0.1684 1.5566 -0.1912 C.3 1 noname -0.0006 6 C4 2.6658 -0.9790 0.4812 C.3 1 noname -0.0303 7 C5 2.8885 -1.2276 -1.0661 C.3 1 noname -0.0034 8 C6 -0.2102 2.3907 1.1331 C.3 1 noname 0.0705 9 C7 0.2944 -0.7440 -1.2664 C.3 1 noname -0.0489 10 C8 1.6184 -1.1647 -1.9653 C.3 1 noname -0.0448 11 C9 1.5342 0.6837 2.2205 C.3 1 noname -0.0471 12 C10 0.5358 1.8729 2.3928 C.3 1 noname -0.0233 13 C11 4.0819 -1.2666 1.0816 C.3 1 noname -0.0471 14 C12 3.5416 -2.6399 -0.9224 C.3 1 noname 0.0598 15 C13 -1.5786 1.4582 -0.7767 C.3 1 noname -0.0448 16 C14 4.5500 -2.4986 0.2560 C.3 1 noname -0.0262 17 C15 -1.6794 2.5128 1.5423 C.3 1 noname -0.0236 18 C16 0.7834 2.2849 -1.1422 C.3 1 noname -0.0566 19 C17 3.7799 -0.1943 -1.8720 C.3 1 noname -0.0569 20 C18 -2.1060 2.8631 -1.0752 C.3 1 noname -0.0525 21 C19 -2.5246 3.3132 0.3681 C.3 1 noname -0.0505 22 H1 -0.3067 -0.3873 0.6524 H 1 noname 0.0312 23 H2 2.4266 1.1177 0.3296 H 1 noname 0.0309 24 H3 2.0274 -1.7572 0.9524 H 1 noname 0.0312 25 H4 -0.3591 -0.2560 -1.9895 H 1 noname 0.0270 26 H5 -0.1497 -1.6778 -0.9215 H 1 noname 0.0270 27 H6 1.4777 -2.1243 -2.4629 H 1 noname 0.0273 28 H7 1.8208 -0.3797 -2.6939 H 1 noname 0.0273 29 H8 1.1558 -0.1885 2.7535 H 1 noname 0.0270 30 H9 2.4713 0.9181 2.7255 H 1 noname 0.0270 31 H10 -0.1888 1.6293 3.1697 H 1 noname 0.0296 32 H11 1.1014 2.7319 2.7539 H 1 noname 0.0296 33 H12 3.9817 -1.5484 2.1298 H 1 noname 0.0270 34 H13 4.7433 -0.4209 0.8934 H 1 noname 0.0270 35 H14 2.7597 -3.3537 -0.6033 H 1 noname 0.0605 36 H15 -2.2365 0.9680 -0.0591 H 1 noname 0.0273 37 H16 -1.5495 0.8775 -1.6986 H 1 noname 0.0273 38 H17 4.5074 -3.3915 0.8797 H 1 noname 0.0293 39 H18 5.5685 -2.3196 -0.0887 H 1 noname 0.0293 40 H19 -2.1021 1.5176 1.6799 H 1 noname 0.0296 41 H20 -1.7810 3.0640 2.4772 H 1 noname 0.0296 42 H21 0.4200 3.2980 -1.3146 H 1 noname 0.0237 43 H22 0.8299 1.7493 -2.0904 H 1 noname 0.0237 44 H23 1.7784 2.3263 -0.6991 H 1 noname 0.0237 45 H24 3.8375 -0.5011 -2.9164 H 1 noname 0.0237 46 H25 3.3329 0.7979 -1.8090 H 1 noname 0.0237 47 H26 4.7825 -0.1688 -1.4451 H 1 noname 0.0237 48 H27 -2.9927 2.7920 -1.7052 H 1 noname 0.0267 49 H28 -1.3198 3.4696 -1.5249 H 1 noname 0.0267 50 H29 -3.5919 3.1408 0.5072 H 1 noname 0.0267 51 H30 -2.3347 4.3846 0.4324 H 1 noname 0.0267 52 H31 0.1612 4.2492 1.6924 H 1 noname 0.2108 53 H32 4.4701 -4.0957 -1.9013 H 1 noname 0.2104 @BOND 1 8 1 1 2 1 52 1 3 14 2 1 4 2 53 1 5 3 4 1 6 3 5 1 7 3 9 1 8 3 22 1 9 4 6 1 10 4 11 1 11 4 23 1 12 5 8 1 13 5 15 1 14 5 18 1 15 6 7 1 16 6 13 1 17 6 24 1 18 7 10 1 19 7 14 1 20 7 19 1 21 8 12 1 22 8 17 1 23 9 10 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 12 1 29 11 29 1 30 11 30 1 31 12 31 1 32 12 32 1 33 13 16 1 34 13 33 1 35 13 34 1 36 14 16 1 37 14 35 1 38 15 20 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 21 1 44 17 40 1 45 17 41 1 46 18 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 19 47 1 52 20 21 1 53 20 48 1 54 20 49 1 55 21 50 1 56 21 51 1 @SUBSTRUCTURE 1 noname 1