@MOLECULE DB04630 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9661 0.6259 1.7710 O.2 1 noname -0.3012 2 C1 -0.8437 0.7486 1.2347 C.2 1 noname 0.0936 3 C2 -0.6186 0.4089 -0.1638 C.2 1 noname 0.0227 4 C3 0.3866 1.2709 2.0213 C.3 1 noname 0.0110 5 C4 0.5932 0.2813 -0.7455 C.2 1 noname -0.0340 6 C5 1.6937 0.5876 1.5526 C.3 1 noname -0.0365 7 C6 1.8845 0.4791 -0.0078 C.3 1 noname -0.0052 8 C7 0.5658 -0.1434 -2.1442 C.3 1 noname -0.0307 9 C8 2.8207 -0.7872 -0.2231 C.3 1 noname -0.0029 10 C9 2.4820 1.8322 -0.5045 C.3 1 noname -0.0555 11 C10 1.3721 -1.4571 -2.2811 C.3 1 noname -0.0460 12 C11 4.2642 -0.7344 0.4009 C.3 1 noname 0.0590 13 C12 2.8149 -1.3695 -1.6957 C.3 1 noname -0.0312 14 O2 5.0675 0.1522 -0.3852 O.3 1 noname -0.3926 15 C13 4.8489 -2.1605 0.5515 C.3 1 noname -0.0134 16 C14 3.4957 -2.7700 -1.6075 C.3 1 noname -0.0250 17 C15 4.8146 -2.9533 -0.7803 C.3 1 noname 0.0412 18 C16 3.5389 -3.7631 -2.7628 C.3 1 noname -0.0485 19 C17 6.2501 -2.7752 -1.3898 C.2 1 noname 0.1278 20 C18 4.5141 -4.4720 -0.6315 C.3 1 noname 0.0327 21 C19 3.8460 -5.0130 -1.9383 C.3 1 noname -0.0421 22 O3 6.3881 -2.2496 -2.4821 O.2 1 noname -0.3034 23 C20 5.7599 -5.1931 -0.3874 C.2 1 noname 0.1539 24 O4 6.1601 -5.3708 0.7834 O.2 1 noname -0.2886 25 C21 6.5384 -5.7064 -1.5108 C.3 1 noname 0.1020 26 O5 6.6569 -7.1170 -1.3993 O.3 1 noname -0.3885 27 H1 -1.4470 0.2308 -0.8495 H 1 noname 0.0659 28 H2 0.4863 2.3268 1.7697 H 1 noname 0.0350 29 H3 0.2387 0.9693 3.0583 H 1 noname 0.0350 30 H4 2.4953 1.2366 1.9052 H 1 noname 0.0280 31 H5 1.6235 -0.4380 1.9150 H 1 noname 0.0280 32 H6 -0.4772 -0.3658 -2.3694 H 1 noname 0.0313 33 H7 1.0908 0.6313 -2.7029 H 1 noname 0.0313 34 H8 2.3206 -1.5216 0.4083 H 1 noname 0.0341 35 H9 2.7533 2.4465 0.3540 H 1 noname 0.0239 36 H10 3.3692 1.6381 -1.1073 H 1 noname 0.0239 37 H11 1.7409 2.3571 -1.1073 H 1 noname 0.0239 38 H12 0.8449 -2.1923 -1.6732 H 1 noname 0.0273 39 H13 1.4914 -1.6204 -3.3522 H 1 noname 0.0273 40 H14 4.3077 -0.2710 1.3865 H 1 noname 0.0603 41 H15 3.3534 -0.7246 -2.3902 H 1 noname 0.0310 42 H16 5.5808 0.7187 0.1955 H 1 noname 0.2104 43 H17 5.9020 -2.0317 0.8017 H 1 noname 0.0303 44 H18 4.1866 -2.6890 1.2371 H 1 noname 0.0303 45 H19 2.6002 -3.0644 -1.0602 H 1 noname 0.0316 46 H20 2.5427 -3.8532 -3.1961 H 1 noname 0.0270 47 H21 4.3921 -3.5341 -3.4013 H 1 noname 0.0270 48 H22 7.2409 -3.0406 -1.0211 H 1 noname 0.1047 49 H23 3.8835 -4.6564 0.2383 H 1 noname 0.0394 50 H24 2.8932 -5.4686 -1.6687 H 1 noname 0.0274 51 H25 4.5906 -5.5906 -2.4860 H 1 noname 0.0274 52 H26 5.9617 -5.5186 -2.4165 H 1 noname 0.0646 53 H27 7.5477 -5.3061 -1.4145 H 1 noname 0.0646 54 H28 6.6776 -7.3641 -0.4718 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 2 25 20 23 1 26 20 21 1 27 23 24 2 28 23 25 1 29 25 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 6 30 1 34 6 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 25 52 1 56 25 53 1 57 26 54 1 @SUBSTRUCTURE 1 noname 1