@MOLECULE DB03190 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 2.4533 0.4829 -2.4673 O.2 1 noname -0.2540 2 C1 1.9149 1.5500 -2.0835 C.2 1 noname 0.1407 3 O2 1.0709 1.4522 -1.0163 O.3 1 noname -0.2051 4 C2 2.2067 2.7836 -2.8314 C.3 1 noname 0.0337 5 C3 0.3603 2.5179 -0.3822 C.3 1 noname 0.0854 6 C4 3.6269 3.2854 -2.5411 C.3 1 noname -0.0439 7 C5 -0.5031 1.9976 0.7742 C.3 1 noname 0.1138 8 C6 3.7936 4.6576 -3.1894 C.3 1 noname -0.0528 9 O3 0.2521 1.3870 1.8294 O.3 1 noname -0.3368 10 C7 -1.2653 3.1509 1.4294 C.3 1 noname 0.1139 11 C8 5.2629 5.0477 -3.0799 C.3 1 noname -0.0533 12 C9 -0.5101 1.4731 3.0674 C.3 1 noname 0.2237 13 O4 -2.5839 3.2373 0.8912 O.3 1 noname -0.3873 14 C10 -1.2859 2.7910 2.9202 C.3 1 noname 0.1388 15 C11 5.4499 6.4254 -3.7100 C.3 1 noname -0.0535 16 O5 0.3689 1.4513 4.2368 O.3 1 noname -0.3129 17 C12 -1.6949 0.4777 3.2451 C.3 1 noname 0.1002 18 O6 -0.8254 3.8827 3.7050 O.3 1 noname -0.3845 19 C13 6.9278 6.8060 -3.6166 C.3 1 noname -0.0561 20 C14 1.5012 0.5307 4.3342 C.3 1 noname 0.1899 21 O7 -1.7406 -0.5707 2.2476 O.3 1 noname -0.3905 22 C15 7.1397 8.1857 -4.2430 C.3 1 noname -0.0654 23 O8 2.4236 1.0921 5.3610 O.3 1 noname -0.3412 24 C16 1.1778 -0.9905 4.5788 C.3 1 noname 0.1335 25 C17 3.1885 0.2309 6.2730 C.3 1 noname 0.1124 26 O9 0.1226 -1.5966 3.8325 O.3 1 noname -0.3849 27 C18 1.0502 -1.2180 6.0911 C.3 1 noname 0.1134 28 C19 2.3696 -0.9533 6.8653 C.3 1 noname 0.1112 29 C20 4.4660 -0.3603 5.6251 C.3 1 noname 0.0722 30 O10 0.6054 -2.5339 6.3670 O.3 1 noname -0.3873 31 O11 1.9825 -0.7289 8.2019 O.3 1 noname -0.3874 32 O12 5.3209 0.6965 5.2144 O.3 1 noname -0.3934 33 H1 2.1736 2.5039 -3.8844 H 1 noname 0.0372 34 H2 1.5158 3.5326 -2.4445 H 1 noname 0.0372 35 H3 1.1313 3.1601 0.0437 H 1 noname 0.0601 36 H4 -0.3114 2.9069 -1.1475 H 1 noname 0.0601 37 H5 3.7010 3.4321 -1.4636 H 1 noname 0.0272 38 H6 4.3155 2.6091 -3.0477 H 1 noname 0.0272 39 H7 -1.1367 1.2111 0.3643 H 1 noname 0.0657 40 H8 3.5706 4.5418 -4.2500 H 1 noname 0.0267 41 H9 3.2272 5.3686 -2.5879 H 1 noname 0.0267 42 H10 -0.8639 4.1430 1.2227 H 1 noname 0.0658 43 H11 5.4858 5.1503 -2.0179 H 1 noname 0.0266 44 H12 5.8254 4.3400 -3.6889 H 1 noname 0.0266 45 H13 -3.2203 3.2790 1.6087 H 1 noname 0.2106 46 H14 -2.2773 2.6856 3.3607 H 1 noname 0.0687 47 H15 5.2129 6.3253 -4.7692 H 1 noname 0.0266 48 H16 4.8985 7.1347 -3.0928 H 1 noname 0.0266 49 H17 -1.5333 -0.0503 4.1849 H 1 noname 0.0621 50 H18 -2.6147 1.0409 3.0876 H 1 noname 0.0621 51 H19 -0.9160 3.6680 4.6363 H 1 noname 0.2108 52 H20 7.1613 6.9024 -2.5563 H 1 noname 0.0264 53 H21 7.4756 6.0930 -4.2327 H 1 noname 0.0264 54 H22 1.9516 0.5638 3.3421 H 1 noname 0.0953 55 H23 -1.7778 -1.4254 2.6831 H 1 noname 0.2102 56 H24 7.2539 8.9292 -3.4542 H 1 noname 0.0230 57 H25 8.0378 8.1704 -4.8606 H 1 noname 0.0230 58 H26 6.2784 8.4406 -4.8606 H 1 noname 0.0230 59 H27 1.9470 -1.6058 4.1120 H 1 noname 0.0682 60 H28 3.4330 0.9604 7.0451 H 1 noname 0.0657 61 H29 -0.5242 -1.9681 4.4368 H 1 noname 0.2108 62 H30 0.2569 -0.5662 6.4571 H 1 noname 0.0658 63 H31 3.0377 -1.8142 6.8878 H 1 noname 0.0657 64 H32 5.0221 -0.8965 6.3941 H 1 noname 0.0591 65 H33 4.1780 -0.8698 4.7056 H 1 noname 0.0591 66 H34 0.5614 -2.6642 7.3171 H 1 noname 0.2106 67 H35 1.8545 -1.5715 8.6437 H 1 noname 0.2106 68 H36 5.6782 1.1382 5.9883 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 7 5 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 1 13 10 14 1 14 11 15 1 15 12 16 1 16 12 17 1 17 12 14 1 18 14 18 1 19 15 19 1 20 20 16 1 21 17 21 1 22 19 22 1 23 20 23 1 24 20 24 1 25 23 25 1 26 24 26 1 27 24 27 1 28 25 28 1 29 25 29 1 30 27 30 1 31 27 28 1 32 28 31 1 33 29 32 1 34 4 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 6 37 1 39 6 38 1 40 7 39 1 41 8 40 1 42 8 41 1 43 10 42 1 44 11 43 1 45 11 44 1 46 13 45 1 47 14 46 1 48 15 47 1 49 15 48 1 50 17 49 1 51 17 50 1 52 18 51 1 53 19 52 1 54 19 53 1 55 20 54 1 56 21 55 1 57 22 56 1 58 22 57 1 59 22 58 1 60 24 59 1 61 25 60 1 62 26 61 1 63 27 62 1 64 28 63 1 65 29 64 1 66 29 65 1 67 30 66 1 68 31 67 1 69 32 68 1 @SUBSTRUCTURE 1 noname 1