@MOLECULE DB04177 61 65 1 SMALL USER_CHARGES @ATOM 1 O1 5.0299 -1.2309 11.8862 O.2 1 noname -0.2604 2 C1 5.1139 -1.9271 10.8514 C.2 1 noname 0.0973 3 O2 5.3054 -3.3378 10.7825 O.3 1 noname -0.2063 4 C2 5.0384 -1.4749 9.5199 C.2 1 noname 0.0640 5 C3 5.3546 -3.6849 9.3895 C.3 1 noname 0.0786 6 C4 5.1651 -2.4698 8.6663 C.2 1 noname 0.0000 7 C5 5.1486 -2.2655 7.2322 C.3 1 noname -0.0092 8 C6 4.0651 -2.8650 6.2678 C.3 1 noname 0.0033 9 C7 6.5246 -2.4629 6.5652 C.3 1 noname -0.0432 10 C8 4.7403 -2.5653 4.8625 C.3 1 noname 0.0739 11 C9 2.6849 -2.1769 6.5049 C.3 1 noname -0.0442 12 C10 3.7505 -4.3717 6.5269 C.3 1 noname -0.0563 13 C11 6.2486 -2.8403 5.1066 C.3 1 noname -0.0227 14 O3 4.3461 -3.4970 3.8472 O.3 1 noname -0.3889 15 C12 4.3888 -1.1688 4.1708 C.3 1 noname -0.0085 16 C13 2.0773 -1.4085 5.3020 C.3 1 noname -0.0489 17 C14 3.1114 -0.4075 4.6943 C.3 1 noname -0.0301 18 C15 5.4827 -0.0685 4.0450 C.3 1 noname -0.0471 19 C16 2.5911 0.7201 3.6802 C.3 1 noname -0.0263 20 C17 5.1698 0.8867 2.8682 C.3 1 noname -0.0494 21 C18 3.7411 1.5121 2.8863 C.3 1 noname -0.0332 22 C19 1.5298 1.6303 4.3995 C.3 1 noname -0.0448 23 C20 1.7613 0.1377 2.5095 C.3 1 noname -0.0591 24 C21 3.9260 3.0415 3.1374 C.3 1 noname -0.0236 25 C22 1.9961 3.0554 4.8122 C.3 1 noname -0.0264 26 C23 2.6552 3.7897 3.6176 C.3 1 noname 0.0544 27 O4 1.7175 3.9298 2.5483 O.3 1 noname -0.3930 28 H1 4.8951 -0.4489 9.1810 H 1 noname 0.0687 29 H2 6.3634 -4.0371 9.1740 H 1 noname 0.0621 30 H3 4.4975 -4.3248 9.1797 H 1 noname 0.0621 31 H4 4.8327 -1.2420 7.4340 H 1 noname 0.0356 32 H5 7.0287 -1.4965 6.5606 H 1 noname 0.0274 33 H6 6.9986 -3.3226 7.0388 H 1 noname 0.0274 34 H7 1.9873 -2.9903 6.7045 H 1 noname 0.0273 35 H8 2.8678 -1.4171 7.2647 H 1 noname 0.0273 36 H9 3.7121 -4.5554 7.6006 H 1 noname 0.0237 37 H10 2.7886 -4.6240 6.0805 H 1 noname 0.0237 38 H11 4.5310 -4.9878 6.0805 H 1 noname 0.0237 39 H12 6.8158 -2.1504 4.4817 H 1 noname 0.0296 40 H13 6.4078 -3.9147 5.0154 H 1 noname 0.0296 41 H14 4.4710 -4.3928 4.1689 H 1 noname 0.2108 42 H15 4.2357 -1.5923 3.1782 H 1 noname 0.0335 43 H16 1.8771 -2.1538 4.5322 H 1 noname 0.0270 44 H17 1.2617 -0.8070 5.7035 H 1 noname 0.0270 45 H18 3.3720 0.1889 5.5687 H 1 noname 0.0312 46 H19 5.4253 0.5325 4.9525 H 1 noname 0.0270 47 H20 6.4103 -0.5799 3.7877 H 1 noname 0.0270 48 H21 5.8596 1.7229 2.9824 H 1 noname 0.0270 49 H22 5.2092 0.2662 1.9729 H 1 noname 0.0270 50 H23 3.2948 1.4043 1.8977 H 1 noname 0.0309 51 H24 0.7418 1.7934 3.6643 H 1 noname 0.0273 52 H25 1.3032 1.1250 5.3383 H 1 noname 0.0273 53 H26 1.7901 -0.9511 2.5502 H 1 noname 0.0236 54 H27 0.7287 0.4772 2.5919 H 1 noname 0.0236 55 H28 2.1809 0.4772 1.5626 H 1 noname 0.0236 56 H29 4.6371 3.1209 3.9597 H 1 noname 0.0296 57 H30 4.1662 3.4725 2.1655 H 1 noname 0.0296 58 H31 1.0952 3.6170 5.0595 H 1 noname 0.0293 59 H32 2.7775 2.9216 5.5603 H 1 noname 0.0293 60 H33 2.9044 4.8156 3.8888 H 1 noname 0.0600 61 H34 1.4490 3.0604 2.2421 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 6 1 7 7 6 1 8 7 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 10 13 1 17 11 16 1 18 15 17 1 19 15 18 1 20 17 16 1 21 17 19 1 22 18 20 1 23 19 21 1 24 19 22 1 25 19 23 1 26 20 21 1 27 21 24 1 28 22 25 1 29 24 26 1 30 25 26 1 31 26 27 1 32 4 28 1 33 5 29 1 34 5 30 1 35 7 31 1 36 9 32 1 37 9 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 25 59 1 64 26 60 1 65 27 61 1 @SUBSTRUCTURE 1 noname 1