@MOLECULE DB04680 54 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1119 -6.4155 -11.2008 O.2 1 noname -0.2545 2 C1 -1.6525 -6.1826 -10.0618 C.2 1 noname 0.1390 3 O2 -0.7747 -7.0403 -9.4996 O.3 1 noname -0.2096 4 C2 -2.0654 -4.9827 -9.3396 C.3 1 noname 0.0337 5 C3 -0.8313 -8.4234 -9.8165 C.3 1 noname 0.0453 6 C4 -1.3621 -4.9376 -7.9816 C.3 1 noname -0.0439 7 C5 -1.7947 -3.6802 -7.2248 C.3 1 noname -0.0528 8 C6 -1.0914 -3.6351 -5.8668 C.3 1 noname -0.0533 9 C7 -1.5241 -2.3777 -5.1099 C.3 1 noname -0.0532 10 C8 -0.8207 -2.3325 -3.7519 C.3 1 noname -0.0511 11 C9 -1.2534 -1.0752 -2.9951 C.3 1 noname -0.0295 12 C10 -0.5501 -1.0300 -1.6371 C.3 1 noname 0.0500 13 O3 -0.9516 0.1369 -0.9346 O.3 1 noname -0.3497 14 C11 -0.2972 0.1789 0.3289 C.3 1 noname 0.1863 15 O4 1.1472 0.2049 0.1021 O.3 1 noname -0.3413 16 C12 -0.9229 1.3939 1.0807 C.3 1 noname 0.1333 17 C13 1.9926 0.9382 1.0370 C.3 1 noname 0.1124 18 O5 -1.0738 1.0730 2.4558 O.3 1 noname -0.3849 19 C14 -0.0112 2.6362 0.9380 C.3 1 noname 0.1134 20 C15 1.4847 2.3924 1.2917 C.3 1 noname 0.1112 21 C16 3.4248 0.9848 0.5008 C.3 1 noname 0.0722 22 O6 -0.1082 3.1450 -0.3842 O.3 1 noname -0.3873 23 O7 2.2964 3.3099 0.5736 O.3 1 noname -0.3874 24 O8 3.9185 -0.3385 0.3540 O.3 1 noname -0.3934 25 H1 -1.7019 -4.1394 -9.9268 H 1 noname 0.0372 26 H2 -3.1333 -5.0974 -9.1536 H 1 noname 0.0372 27 H3 -0.8551 -9.0064 -8.8958 H 1 noname 0.0536 28 H4 -1.7303 -8.6263 -10.3984 H 1 noname 0.0536 29 H5 0.0482 -8.6990 -10.3984 H 1 noname 0.0536 30 H6 -1.7273 -5.7905 -7.4096 H 1 noname 0.0272 31 H7 -0.2960 -4.8325 -8.1828 H 1 noname 0.0272 32 H8 -1.4295 -2.8273 -7.7968 H 1 noname 0.0267 33 H9 -2.8608 -3.7853 -7.0236 H 1 noname 0.0267 34 H10 -1.4566 -4.4880 -5.2947 H 1 noname 0.0266 35 H11 -0.0253 -3.5300 -6.0679 H 1 noname 0.0266 36 H12 -1.1588 -1.5248 -5.6820 H 1 noname 0.0266 37 H13 -2.5902 -2.4828 -4.9088 H 1 noname 0.0266 38 H14 -1.1860 -3.1855 -3.1799 H 1 noname 0.0267 39 H15 0.2454 -2.2275 -3.9531 H 1 noname 0.0267 40 H16 -0.8882 -0.2223 -3.5671 H 1 noname 0.0290 41 H17 -2.3195 -1.1803 -2.7939 H 1 noname 0.0290 42 H18 -0.9127 -1.8675 -1.0410 H 1 noname 0.0567 43 H19 0.5187 -0.9095 -1.8142 H 1 noname 0.0567 44 H20 -0.4235 -0.7429 0.8968 H 1 noname 0.0951 45 H21 -1.9328 1.6078 0.7308 H 1 noname 0.0682 46 H22 1.9329 0.3574 1.9574 H 1 noname 0.0657 47 H23 -1.0855 0.1191 2.5623 H 1 noname 0.2108 48 H24 -0.3993 3.4142 1.5954 H 1 noname 0.0658 49 H25 1.6249 2.6255 2.3472 H 1 noname 0.0657 50 H26 3.3945 1.3974 -0.5076 H 1 noname 0.0591 51 H27 4.0548 1.4476 1.2604 H 1 noname 0.0591 52 H28 -0.1537 2.4147 -1.0056 H 1 noname 0.2106 53 H29 2.7826 3.8594 1.1926 H 1 noname 0.2106 54 H30 4.0625 -0.7244 1.2211 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 14 13 1 14 14 15 1 15 14 16 1 16 15 17 1 17 16 18 1 18 16 19 1 19 17 20 1 20 17 21 1 21 19 22 1 22 19 20 1 23 20 23 1 24 21 24 1 25 4 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 7 33 1 34 8 34 1 35 8 35 1 36 9 36 1 37 9 37 1 38 10 38 1 39 10 39 1 40 11 40 1 41 11 41 1 42 12 42 1 43 12 43 1 44 14 44 1 45 16 45 1 46 17 46 1 47 18 47 1 48 19 48 1 49 20 49 1 50 21 50 1 51 21 51 1 52 22 52 1 53 23 53 1 54 24 54 1 @SUBSTRUCTURE 1 noname 1