@MOLECULE DB04681 48 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7250 -0.8843 -1.1638 O.3 1 noname -0.3413 2 C1 -0.9035 -0.3179 -0.1148 C.3 1 noname 0.1860 3 C2 -1.6954 -0.3114 -2.5105 C.3 1 noname 0.1128 4 O2 0.2502 -1.1375 0.0465 O.3 1 noname -0.3530 5 C3 -0.4609 1.1604 -0.3202 C.3 1 noname 0.1333 6 C4 -0.4176 0.4822 -2.9021 C.3 1 noname 0.1179 7 C5 -1.9121 -1.4940 -3.4536 C.3 1 noname 0.0722 8 C6 -0.1498 -2.4532 0.4006 C.3 1 noname 0.0389 9 O3 -1.5315 2.0587 -0.0687 O.3 1 noname -0.3849 10 C7 0.0338 1.4283 -1.7468 C.3 1 noname 0.1138 11 O4 -0.4870 1.1799 -4.1808 O.3 1 noname -0.3409 12 O5 -3.1646 -2.1008 -3.1719 O.3 1 noname -0.3934 13 O6 1.4496 1.3848 -1.7167 O.3 1 noname -0.3873 14 C8 0.7808 1.6326 -4.7363 C.3 1 noname 0.1869 15 O7 0.4369 2.4542 -5.9010 O.3 1 noname -0.3413 16 C9 1.7982 0.4441 -4.9985 C.3 1 noname 0.1334 17 C10 1.4743 2.6658 -6.8922 C.3 1 noname 0.1124 18 O8 3.0705 0.7843 -4.4675 O.3 1 noname -0.3849 19 C11 1.9388 0.1210 -6.5221 C.3 1 noname 0.1134 20 C12 2.1732 1.3674 -7.4246 C.3 1 noname 0.1112 21 C13 0.9006 3.4558 -8.0702 C.3 1 noname 0.0722 22 O9 0.7837 -0.5750 -6.9669 O.3 1 noname -0.3873 23 O10 1.7183 1.0909 -8.7411 O.3 1 noname -0.3874 24 O11 0.4224 4.7112 -7.6101 O.3 1 noname -0.3934 25 H1 -1.5322 -0.3927 0.7724 H 1 noname 0.0951 26 H2 -2.4926 0.4319 -2.5198 H 1 noname 0.0657 27 H3 0.3098 1.3967 0.4135 H 1 noname 0.0682 28 H4 0.3549 -0.2513 -3.1333 H 1 noname 0.0661 29 H5 -1.9986 -1.1048 -4.4681 H 1 noname 0.0591 30 H6 -1.1630 -2.2513 -3.2225 H 1 noname 0.0591 31 H7 -0.1776 -2.5447 1.4864 H 1 noname 0.0530 32 H8 -1.1409 -2.6536 -0.0064 H 1 noname 0.0530 33 H9 0.5621 -3.1713 -0.0064 H 1 noname 0.0530 34 H10 -1.6499 2.1581 0.8788 H 1 noname 0.2108 35 H11 -0.3383 2.4246 -1.9857 H 1 noname 0.0658 36 H12 -3.2853 -2.1593 -2.2214 H 1 noname 0.2101 37 H13 1.7502 1.3755 -0.8050 H 1 noname 0.2106 38 H14 1.2657 2.3015 -4.0253 H 1 noname 0.0951 39 H15 1.5038 -0.4535 -4.4548 H 1 noname 0.0682 40 H16 2.2018 3.2399 -6.3185 H 1 noname 0.0657 41 H17 3.0302 0.7736 -3.5084 H 1 noname 0.2108 42 H18 2.7735 -0.5661 -6.6607 H 1 noname 0.0658 43 H19 3.2454 1.5409 -7.5162 H 1 noname 0.0657 44 H20 1.7191 3.6883 -8.7514 H 1 noname 0.0591 45 H21 0.0211 2.9259 -8.4358 H 1 noname 0.0591 46 H22 0.2806 -0.8782 -6.2076 H 1 noname 0.2106 47 H23 1.6733 0.1408 -8.8711 H 1 noname 0.2106 48 H24 0.4190 4.7201 -6.6501 H 1 noname 0.2101 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 10 13 1 14 14 11 1 15 14 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 19 22 1 23 19 20 1 24 20 23 1 25 21 24 1 26 2 25 1 27 3 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 10 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 23 47 1 49 24 48 1 @SUBSTRUCTURE 1 noname 1