@MOLECULE DB04652 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.3398 -2.2928 2.5961 O.2 1 noname -0.3012 2 C1 1.2102 -1.2376 1.9386 C.2 1 noname 0.0936 3 C2 0.4913 -1.1647 0.6814 C.2 1 noname 0.0227 4 C3 1.8014 0.1219 2.3853 C.3 1 noname 0.0110 5 C4 0.7929 -0.3003 -0.3097 C.2 1 noname -0.0340 6 C5 2.5350 0.8335 1.2131 C.3 1 noname -0.0365 7 C6 1.8890 0.7191 -0.2174 C.3 1 noname -0.0052 8 C7 0.0999 -0.5469 -1.5679 C.3 1 noname -0.0307 9 C8 3.0197 0.2145 -1.1990 C.3 1 noname -0.0029 10 C9 1.4211 2.1606 -0.5542 C.3 1 noname -0.0555 11 C10 1.1882 -1.1225 -2.5433 C.3 1 noname -0.0460 12 C11 4.3823 0.9816 -1.2896 C.3 1 noname 0.0586 13 C12 2.5685 -0.3657 -2.6086 C.3 1 noname -0.0316 14 O2 4.2272 2.0961 -2.1654 O.3 1 noname -0.3926 15 C13 5.5074 -0.0230 -1.7437 C.3 1 noname -0.0203 16 C14 3.6913 -1.3967 -2.9944 C.3 1 noname -0.0319 17 C15 5.1273 -0.8734 -2.9886 C.3 1 noname -0.0172 18 C16 3.7591 -2.0927 -4.3646 C.3 1 noname -0.0489 19 C17 5.7409 -2.2857 -3.0308 C.3 1 noname 0.0258 20 C18 5.3088 -0.1015 -4.2972 C.3 1 noname -0.0586 21 C19 5.0080 -2.9802 -4.1927 C.3 1 noname -0.0426 22 C20 7.1641 -2.1889 -3.3416 C.2 1 noname 0.1536 23 O3 8.0114 -2.6288 -2.5346 O.2 1 noname -0.2887 24 C21 7.5978 -1.5785 -4.5949 C.3 1 noname 0.1020 25 O4 8.3340 -2.5267 -5.3534 O.3 1 noname -0.3885 26 H1 -0.3524 -1.8189 0.4614 H 1 noname 0.0659 27 H2 0.9523 0.7534 2.6468 H 1 noname 0.0350 28 H3 2.5617 -0.1059 3.1324 H 1 noname 0.0350 29 H4 2.4968 1.8938 1.4626 H 1 noname 0.0280 30 H5 3.4965 0.3259 1.1365 H 1 noname 0.0280 31 H6 -0.6367 -1.3246 -1.3663 H 1 noname 0.0313 32 H7 -0.2225 0.4265 -1.9376 H 1 noname 0.0313 33 H8 3.2875 -0.6308 -0.5650 H 1 noname 0.0341 34 H9 1.2428 2.7100 0.3702 H 1 noname 0.0239 35 H10 2.1926 2.6667 -1.1346 H 1 noname 0.0239 36 H11 0.4996 2.1171 -1.1346 H 1 noname 0.0239 37 H12 1.4238 -2.1122 -2.1518 H 1 noname 0.0273 38 H13 0.7585 -1.0186 -3.5396 H 1 noname 0.0273 39 H14 4.6763 1.4734 -0.3624 H 1 noname 0.0603 40 H15 2.4395 0.4381 -3.3334 H 1 noname 0.0310 41 H16 4.1157 2.8968 -1.6477 H 1 noname 0.2104 42 H17 6.3523 0.5909 -2.0555 H 1 noname 0.0299 43 H18 5.6234 -0.7355 -0.9270 H 1 noname 0.0299 44 H19 3.3850 -2.0864 -2.2079 H 1 noname 0.0311 45 H20 2.8871 -2.7386 -4.4667 H 1 noname 0.0270 46 H21 3.9716 -1.3398 -5.1236 H 1 noname 0.0270 47 H22 5.6901 -2.8244 -2.0846 H 1 noname 0.0389 48 H23 5.4230 -0.8055 -5.1214 H 1 noname 0.0236 49 H24 4.4347 0.5254 -4.4734 H 1 noname 0.0236 50 H25 6.1978 0.5254 -4.2289 H 1 noname 0.0236 51 H26 4.6851 -3.9646 -3.8539 H 1 noname 0.0274 52 H27 5.6213 -2.8864 -5.0889 H 1 noname 0.0274 53 H28 6.7011 -1.3545 -5.1728 H 1 noname 0.0646 54 H29 8.2961 -0.7809 -4.3415 H 1 noname 0.0646 55 H30 8.7965 -3.1222 -4.7592 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 13 11 1 15 12 14 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 21 1 26 22 23 2 27 22 24 1 28 24 25 1 29 3 26 1 30 4 27 1 31 4 28 1 32 6 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 24 53 1 57 24 54 1 58 25 55 1 @SUBSTRUCTURE 1 noname 1