@MOLECULE DB06697 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.2979 0.9168 -0.3358 O.3 1 noname -0.2146 2 O2 0.8825 2.0838 -0.8798 O.3 1 noname -0.2066 3 C1 0.4168 -0.2329 -0.4106 C.3 1 noname 0.1607 4 C2 -0.3099 2.0179 -1.6965 C.3 1 noname 0.2014 5 C3 -0.0212 -0.4206 -1.9204 C.3 1 noname 0.1964 6 C4 -0.8252 -0.0035 0.5453 C.3 1 noname -0.0008 7 C5 1.2506 -1.4735 0.1007 C.3 1 noname 0.0038 8 O3 -0.2927 0.8556 -2.5589 O.3 1 noname -0.3150 9 C6 -1.6153 2.0960 -0.8499 C.3 1 noname 0.0045 10 C7 -0.2978 3.2574 -2.5952 C.3 1 noname -0.0074 11 O4 0.9520 -1.0771 -2.7846 O.3 1 noname -0.3201 12 C8 -1.7936 -1.2221 0.6155 C.3 1 noname -0.0383 13 C9 -1.5982 1.3463 0.5083 C.3 1 noname -0.0419 14 C10 2.3554 -1.8768 -0.8985 C.3 1 noname 0.0132 15 C11 0.4284 -2.7107 0.6242 C.3 1 noname -0.0466 16 C12 1.7038 -2.1987 -2.2653 C.3 1 noname 0.1631 17 C13 -1.1138 -2.6242 0.4218 C.3 1 noname -0.0499 18 C14 -2.5458 -1.1998 1.9477 C.3 1 noname -0.0621 19 C15 3.0866 -3.1157 -0.3777 C.3 1 noname -0.0573 20 O5 0.8449 -3.3211 -2.1275 O.3 1 noname -0.3553 21 C16 0.3030 -3.6609 -3.3953 C.3 1 noname 0.0387 22 H1 -0.9105 -1.0508 -1.9260 H 1 noname 0.0957 23 H2 -0.3085 0.0983 1.4996 H 1 noname 0.0338 24 H3 1.7515 -1.1099 0.9980 H 1 noname 0.0340 25 H4 -1.7316 3.1492 -0.5942 H 1 noname 0.0322 26 H5 -2.3768 1.5925 -1.4454 H 1 noname 0.0322 27 H6 -0.2891 4.1547 -1.9765 H 1 noname 0.0286 28 H7 0.5921 3.2413 -3.2245 H 1 noname 0.0286 29 H8 -1.1878 3.2586 -3.2245 H 1 noname 0.0286 30 H9 -2.4895 -1.0971 -0.2140 H 1 noname 0.0304 31 H10 -2.6386 1.0878 0.7054 H 1 noname 0.0272 32 H11 -1.0614 2.0044 1.1915 H 1 noname 0.0272 33 H12 3.0746 -1.0648 -1.0060 H 1 noname 0.0355 34 H13 0.7505 -3.5569 0.0174 H 1 noname 0.0271 35 H14 0.5756 -2.7271 1.7041 H 1 noname 0.0271 36 H15 2.4441 -2.4466 -3.0259 H 1 noname 0.0925 37 H16 -1.5343 -3.2561 1.2041 H 1 noname 0.0269 38 H17 -1.2727 -2.8763 -0.6267 H 1 noname 0.0269 39 H18 -2.7318 -2.2220 2.2771 H 1 noname 0.0233 40 H19 -1.9457 -0.6807 2.6951 H 1 noname 0.0233 41 H20 -3.4957 -0.6807 1.8199 H 1 noname 0.0233 42 H21 3.0824 -3.1087 0.7123 H 1 noname 0.0235 43 H22 2.5827 -4.0129 -0.7371 H 1 noname 0.0235 44 H23 4.1156 -3.1083 -0.7371 H 1 noname 0.0235 45 H24 0.2610 -4.7456 -3.4936 H 1 noname 0.0530 46 H25 -0.7023 -3.2489 -3.4829 H 1 noname 0.0530 47 H26 0.9344 -3.2489 -4.1826 H 1 noname 0.0530 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 8 1 12 6 12 1 13 6 13 1 14 7 14 1 15 7 15 1 16 9 13 1 17 11 16 1 18 12 17 1 19 12 18 1 20 14 19 1 21 14 16 1 22 15 17 1 23 16 20 1 24 20 21 1 25 5 22 1 26 6 23 1 27 7 24 1 28 9 25 1 29 9 26 1 30 10 27 1 31 10 28 1 32 10 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 21 45 1 49 21 46 1 50 21 47 1 @SUBSTRUCTURE 1 noname 1