@MOLECULE DB02346 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 -4.0296 3.3455 1.2796 O.2 1 noname -0.2536 2 C1 -3.2812 2.4023 1.6155 C.2 1 noname 0.1424 3 O2 -2.1345 2.1770 0.9395 O.3 1 noname -0.2006 4 C2 -3.6470 1.5445 2.7388 C.3 1 noname 0.0337 5 C3 -1.2782 1.0979 1.3238 C.3 1 noname 0.1265 6 C4 -3.7682 2.3902 4.0080 C.3 1 noname -0.0439 7 C5 0.1090 1.6956 1.7121 C.3 1 noname 0.1344 8 C6 -1.2625 0.0816 0.1453 C.3 1 noname 0.1121 9 C7 -4.1516 1.4912 5.1852 C.3 1 noname -0.0528 10 O3 0.2257 1.9072 3.1117 O.3 1 noname -0.3849 11 C8 1.3208 0.9020 1.1440 C.3 1 noname 0.1899 12 O4 -1.2357 -1.2382 0.6736 O.3 1 noname -0.3874 13 C9 -0.0777 0.2970 -0.8527 C.3 1 noname 0.1124 14 C10 -4.2728 2.3369 6.4544 C.3 1 noname -0.0533 15 O5 1.1733 0.7093 -0.2841 O.3 1 noname -0.3412 16 O6 1.4104 -0.3778 1.7881 O.3 1 noname -0.3129 17 C11 -0.4353 1.3310 -1.9284 C.3 1 noname 0.0722 18 C12 -4.6562 1.4379 7.6316 C.3 1 noname -0.0535 19 C13 2.6289 -1.1866 1.6038 C.3 1 noname 0.2237 20 O7 0.6649 1.4958 -2.8109 O.3 1 noname -0.3934 21 C14 -4.7774 2.2836 8.9009 C.3 1 noname -0.0561 22 O8 2.6794 -2.1801 2.6481 O.3 1 noname -0.3368 23 C15 3.9980 -0.4778 1.7797 C.3 1 noname 0.1388 24 C16 2.5723 -2.0224 0.3039 C.3 1 noname 0.1002 25 C17 -5.1608 1.3846 10.0780 C.3 1 noname -0.0654 26 C18 3.2679 -1.5499 3.8068 C.3 1 noname 0.1128 27 O9 3.9207 0.8385 1.2526 O.3 1 noname -0.3845 28 C19 4.1589 -0.4101 3.2973 C.3 1 noname 0.1139 29 O10 1.4577 -2.9008 0.3541 O.3 1 noname -0.3905 30 C20 2.1606 -0.9749 4.6922 C.3 1 noname 0.0722 31 O11 5.5105 -0.6754 3.6423 O.3 1 noname -0.3873 32 O12 1.2971 -2.0218 5.1102 O.3 1 noname -0.3934 33 H1 -4.6381 1.1541 2.5074 H 1 noname 0.0372 34 H2 -2.8104 0.8598 2.8780 H 1 noname 0.0372 35 H3 -1.6878 0.6027 2.2042 H 1 noname 0.0667 36 H4 -2.7735 2.7813 4.2217 H 1 noname 0.0272 37 H5 -4.6011 3.0755 3.8512 H 1 noname 0.0272 38 H6 0.1596 2.7149 1.3293 H 1 noname 0.0683 39 H7 -2.1984 0.1505 -0.4093 H 1 noname 0.0657 40 H8 -5.1464 1.1001 4.9715 H 1 noname 0.0267 41 H9 -3.3187 0.8058 5.3421 H 1 noname 0.0267 42 H10 0.2632 1.0599 3.5614 H 1 noname 0.2108 43 H11 2.2714 1.4102 1.3055 H 1 noname 0.0953 44 H12 -1.2365 -1.1990 1.6328 H 1 noname 0.2106 45 H13 0.1564 -0.6918 -1.2471 H 1 noname 0.0657 46 H14 -3.2780 2.7280 6.6681 H 1 noname 0.0266 47 H15 -5.1057 3.0222 6.2976 H 1 noname 0.0266 48 H16 -1.2383 0.9195 -2.5399 H 1 noname 0.0591 49 H17 -0.5625 2.2972 -1.4402 H 1 noname 0.0591 50 H18 -5.6509 1.0468 7.4179 H 1 noname 0.0266 51 H19 -3.8232 0.7526 7.7885 H 1 noname 0.0266 52 H20 1.4692 1.6162 -2.3007 H 1 noname 0.2101 53 H21 -3.7826 2.6747 9.1145 H 1 noname 0.0264 54 H22 -5.6103 2.9690 8.7440 H 1 noname 0.0264 55 H23 4.8395 -0.9199 1.2463 H 1 noname 0.0687 56 H24 2.3687 -1.3470 -0.5270 H 1 noname 0.0621 57 H25 3.4481 -2.6708 0.2772 H 1 noname 0.0621 58 H26 -5.0648 0.3396 9.7834 H 1 noname 0.0230 59 H27 -4.4991 1.5869 10.9203 H 1 noname 0.0230 60 H28 -6.1915 1.5869 10.3690 H 1 noname 0.0230 61 H29 3.8299 -2.3073 4.3532 H 1 noname 0.0657 62 H30 3.8836 1.4705 1.9743 H 1 noname 0.2108 63 H31 3.9600 0.5672 3.7372 H 1 noname 0.0658 64 H32 1.2316 -3.0789 1.2699 H 1 noname 0.2102 65 H33 2.6207 -0.5956 5.6047 H 1 noname 0.0591 66 H34 1.5447 -0.3175 4.0785 H 1 noname 0.0591 67 H35 5.5994 -0.6928 4.5980 H 1 noname 0.2106 68 H36 1.2721 -2.0522 6.0694 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 11 15 1 15 11 16 1 16 13 17 1 17 13 15 1 18 14 18 1 19 19 16 1 20 17 20 1 21 18 21 1 22 19 22 1 23 19 23 1 24 19 24 1 25 21 25 1 26 22 26 1 27 23 27 1 28 23 28 1 29 24 29 1 30 26 30 1 31 26 28 1 32 28 31 1 33 30 32 1 34 4 33 1 35 4 34 1 36 5 35 1 37 6 36 1 38 6 37 1 39 7 38 1 40 8 39 1 41 9 40 1 42 9 41 1 43 10 42 1 44 11 43 1 45 12 44 1 46 13 45 1 47 14 46 1 48 14 47 1 49 17 48 1 50 17 49 1 51 18 50 1 52 18 51 1 53 20 52 1 54 21 53 1 55 21 54 1 56 23 55 1 57 24 56 1 58 24 57 1 59 25 58 1 60 25 59 1 61 25 60 1 62 26 61 1 63 27 62 1 64 28 63 1 65 29 64 1 66 30 65 1 67 30 66 1 68 31 67 1 69 32 68 1 @SUBSTRUCTURE 1 noname 1