@MOLECULE 55038-27-2 51 53 1 SMALL USER_CHARGES @ATOM 1 C1 1.2763 1.0052 0.0415 C.3 1 noname -0.0439 2 C2 -0.1353 0.6699 0.2539 C.2 1 noname -0.0799 3 C3 -1.1061 1.6023 0.0894 C.2 1 noname -0.0825 4 C4 -0.9595 2.9890 -0.3598 C.3 1 noname -0.0320 5 C5 -1.6037 4.0684 0.5638 C.3 1 noname -0.0181 6 C6 -0.7079 4.5615 1.7425 C.3 1 noname 0.0924 7 C7 0.6612 5.2095 1.4012 C.3 1 noname -0.0332 8 O1 -1.4627 5.4249 2.6176 O.3 1 noname -0.3662 9 C8 -1.0761 4.1612 3.1694 C.3 1 noname 0.0875 10 C9 -0.1239 4.2744 4.3942 C.3 1 noname -0.0201 11 C10 0.7229 2.9971 4.6679 C.3 1 noname -0.0296 12 C11 -0.1156 1.7962 4.8306 C.2 1 noname -0.0665 13 C12 -0.4817 1.1299 3.7113 C.2 1 noname -0.0599 14 C13 -1.4413 0.0485 3.5134 C.3 1 noname 0.1078 15 O2 -2.2135 -0.3308 4.6448 O.3 1 noname -0.1997 16 C14 -2.0720 -1.6437 4.8648 C.2 1 noname 0.1028 17 O3 -2.6227 -2.2338 5.8218 O.2 1 noname -0.2583 18 C15 -1.2595 -2.1998 3.9166 C.2 1 noname 0.0713 19 C16 -0.8477 -1.2147 3.0926 C.2 1 noname 0.0079 20 C17 0.0558 -1.3134 1.9352 C.3 1 noname -0.0246 21 C18 -0.4883 -0.7304 0.5865 C.3 1 noname -0.0284 22 C19 -0.9604 -3.6270 3.9113 C.3 1 noname -0.0337 23 C20 -0.5725 1.4340 6.1701 C.3 1 noname -0.0438 24 H1 1.7708 1.1227 1.0057 H 1 noname 0.0276 25 H2 1.7593 0.2052 -0.5195 H 1 noname 0.0276 26 H3 1.3479 1.9369 -0.5195 H 1 noname 0.0276 27 H4 -2.0889 1.2028 0.3396 H 1 noname 0.0575 28 H5 0.1163 3.1633 -0.3416 H 1 noname 0.0311 29 H6 -1.5011 3.0223 -1.3051 H 1 noname 0.0311 30 H7 -1.7564 4.9412 -0.0710 H 1 noname 0.0300 31 H8 -2.4577 3.5788 1.0319 H 1 noname 0.0300 32 H9 1.1857 5.4578 2.3238 H 1 noname 0.0260 33 H10 1.2602 4.5084 0.8200 H 1 noname 0.0260 34 H11 0.4987 6.1172 0.8200 H 1 noname 0.0260 35 H12 -1.5507 3.2578 3.5525 H 1 noname 0.0633 36 H13 0.5926 5.0555 4.1401 H 1 noname 0.0297 37 H14 -0.7723 4.3911 5.2626 H 1 noname 0.0297 38 H15 1.3198 2.8093 3.7754 H 1 noname 0.0313 39 H16 1.2124 3.1358 5.6318 H 1 noname 0.0313 40 H17 0.0703 1.5160 2.8543 H 1 noname 0.0606 41 H18 -2.0849 0.5107 2.7648 H 1 noname 0.0704 42 H19 0.9134 -0.7018 2.2154 H 1 noname 0.0317 43 H20 0.1773 -2.3860 1.7843 H 1 noname 0.0317 44 H21 -0.0203 -1.3131 -0.2069 H 1 noname 0.0315 45 H22 -1.5741 -0.7107 0.6803 H 1 noname 0.0315 46 H23 -0.8851 -3.9863 4.9377 H 1 noname 0.0282 47 H24 -1.7573 -4.1634 3.3962 H 1 noname 0.0282 48 H25 -0.0152 -3.7983 3.3962 H 1 noname 0.0282 49 H26 -0.6039 0.3483 6.2622 H 1 noname 0.0276 50 H27 0.1150 1.8417 6.9112 H 1 noname 0.0276 51 H28 -1.5696 1.8417 6.3365 H 1 noname 0.0276 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 9 8 1 9 6 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 18 19 2 20 14 19 1 21 19 20 1 22 20 21 1 23 2 21 1 24 18 22 1 25 12 23 1 26 1 24 1 27 1 25 1 28 1 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 7 32 1 35 7 33 1 36 7 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 13 40 1 43 14 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1