@MOLECULE DB01240 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 -4.2107 2.1807 -8.0956 O.2 1 noname -0.2559 2 C1 -4.2432 2.4317 -6.8715 C.2 1 noname 0.1348 3 O2 -4.7147 3.6202 -6.4384 O.3 1 noname -0.2189 4 C2 -3.7711 1.4394 -5.9101 C.3 1 noname 0.0337 5 C3 -3.9188 1.9933 -4.4915 C.3 1 noname -0.0404 6 C4 -3.4241 0.9535 -3.4840 C.3 1 noname -0.0320 7 C5 -3.5621 1.4711 -2.1582 C.2 1 noname -0.0302 8 C6 -3.1920 0.7342 -1.1147 C.2 1 noname -0.0410 9 O3 -2.6447 -0.5803 -1.1596 O.3 1 noname -0.2848 10 C7 -3.2747 1.1414 0.3647 C.3 1 noname -0.0004 11 C8 -3.3321 -1.1901 -0.0663 C.3 1 noname 0.0701 12 C9 -3.2272 -0.2030 1.0840 C.3 1 noname 0.0004 13 C10 -2.6214 -2.4484 0.4342 C.3 1 noname 0.0009 14 C11 -1.8748 -0.5007 1.7508 C.3 1 noname 0.0087 15 C12 -1.5847 -1.9882 1.4740 C.3 1 noname 0.0632 16 C13 -1.9822 -0.2904 3.1611 C.2 1 noname -0.0729 17 O4 -0.2790 -2.1230 0.9323 O.3 1 noname -0.3923 18 C14 -1.2097 0.6117 3.7597 C.2 1 noname -0.0668 19 C15 -1.3170 0.8221 5.1700 C.3 1 noname 0.0722 20 O5 -1.6816 2.1713 5.4210 O.3 1 noname -0.3889 21 C16 -2.3853 -0.1103 5.7449 C.3 1 noname -0.0233 22 C17 -2.5001 0.1147 7.2539 C.3 1 noname -0.0505 23 C18 -3.5684 -0.8176 7.8287 C.3 1 noname -0.0534 24 C19 -3.6833 -0.5926 9.3377 C.3 1 noname -0.0561 25 C20 -4.7515 -1.5250 9.9125 C.3 1 noname -0.0654 26 H1 -4.7194 3.6320 -5.4785 H 1 noname 0.2213 27 H2 -4.4451 0.5878 -6.0028 H 1 noname 0.0372 28 H3 -2.7060 1.3154 -6.1059 H 1 noname 0.0372 29 H4 -3.2474 2.8487 -4.4162 H 1 noname 0.0275 30 H5 -4.9865 2.1211 -4.3132 H 1 noname 0.0275 31 H6 -4.0921 0.0936 -3.5339 H 1 noname 0.0310 32 H7 -2.3530 0.8212 -3.6370 H 1 noname 0.0310 33 H8 -3.9626 2.4601 -1.9356 H 1 noname 0.0599 34 H9 -2.3701 1.6938 0.6190 H 1 noname 0.0340 35 H10 -4.2535 1.5867 0.5432 H 1 noname 0.0340 36 H11 -4.3320 -1.4155 -0.4371 H 1 noname 0.0612 37 H12 -3.9966 -0.2412 1.8551 H 1 noname 0.0340 38 H13 -3.3631 -3.0523 0.9570 H 1 noname 0.0320 39 H14 -2.0739 -2.8678 -0.4099 H 1 noname 0.0320 40 H15 -1.0757 0.1684 1.4319 H 1 noname 0.0376 41 H16 -1.5701 -2.6035 2.3736 H 1 noname 0.0607 42 H17 -2.6758 -0.8358 3.8011 H 1 noname 0.0577 43 H18 0.3587 -2.1888 1.6469 H 1 noname 0.2104 44 H19 -0.5161 1.1571 3.1197 H 1 noname 0.0599 45 H20 -0.3297 0.6682 5.6055 H 1 noname 0.0645 46 H21 -1.7221 2.3209 6.3684 H 1 noname 0.2108 47 H22 -3.3365 0.1939 5.3081 H 1 noname 0.0296 48 H23 -2.0223 -1.1286 5.6053 H 1 noname 0.0296 49 H24 -1.5489 -0.1895 7.6907 H 1 noname 0.0267 50 H25 -2.8631 1.1330 7.3934 H 1 noname 0.0267 51 H26 -4.5196 -0.5134 7.3919 H 1 noname 0.0266 52 H27 -3.2054 -1.8359 7.6891 H 1 noname 0.0266 53 H28 -2.7321 -0.8968 9.7745 H 1 noname 0.0264 54 H29 -4.0462 0.4257 9.4772 H 1 noname 0.0264 55 H30 -4.7143 -1.4925 11.0014 H 1 noname 0.0230 56 H31 -5.7359 -1.2028 9.5728 H 1 noname 0.0230 57 H32 -4.5655 -2.5438 9.5728 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 8 10 1 10 11 9 1 11 12 10 1 12 11 13 1 13 11 12 1 14 12 14 1 15 13 15 1 16 14 16 1 17 14 15 1 18 15 17 1 19 16 18 2 20 18 19 1 21 19 20 1 22 19 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 24 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 7 33 1 35 10 34 1 36 10 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 25 55 1 57 25 56 1 58 25 57 1 @SUBSTRUCTURE 1 noname 1