@MOLECULE DB03007 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 2.7488 -0.1322 1.0583 O.2 1 noname -0.3003 2 C1 1.7828 0.0904 0.2969 C.2 1 noname 0.0934 3 C2 0.3926 0.1060 0.6294 C.2 1 noname 0.0176 4 C3 1.8240 0.4078 -1.2036 C.3 1 noname 0.0314 5 C4 -0.3829 0.4639 -0.3908 C.2 1 noname -0.0456 6 C5 0.3762 0.7538 -1.5685 C.3 1 noname -0.0125 7 C6 2.7157 1.6279 -1.4424 C.3 1 noname -0.0244 8 C7 0.2734 2.2468 -1.8869 C.3 1 noname -0.0462 9 C8 4.0391 1.3495 -0.9776 C.2 1 noname -0.0881 10 C9 -1.1719 2.5922 -2.2511 C.3 1 noname -0.0527 11 C10 4.9896 2.2736 -1.0845 C.2 1 noname -0.0884 12 C11 -1.2748 4.0851 -2.5695 C.3 1 noname -0.0533 13 C12 6.3130 1.9952 -0.6197 C.3 1 noname -0.0379 14 C13 -2.7201 4.4306 -2.9337 C.3 1 noname -0.0533 15 C14 7.2047 3.2154 -0.8585 C.3 1 noname -0.0619 16 C15 -2.8229 5.9235 -3.2521 C.3 1 noname -0.0528 17 C16 -4.2682 6.2689 -3.6164 C.3 1 noname -0.0439 18 C17 -4.3711 7.7619 -3.9348 C.3 1 noname 0.0335 19 C18 -5.7503 8.0915 -4.2823 C.2 1 noname 0.1348 20 O2 -6.0563 9.2666 -4.5790 O.2 1 noname -0.2559 21 O3 -6.6950 7.1272 -4.2834 O.3 1 noname -0.2189 22 H1 -0.0468 -0.1387 1.5964 H 1 noname 0.0656 23 H2 2.2188 -0.4175 -1.7962 H 1 noname 0.0395 24 H3 -1.4662 0.5118 -0.2795 H 1 noname 0.0580 25 H4 -0.0216 0.1718 -2.3998 H 1 noname 0.0353 26 H5 2.8073 1.7710 -2.5191 H 1 noname 0.0317 27 H6 2.3491 2.4396 -0.8141 H 1 noname 0.0317 28 H7 0.5020 2.7816 -0.9650 H 1 noname 0.0273 29 H8 0.8731 2.4200 -2.7804 H 1 noname 0.0273 30 H9 4.3330 0.4016 -0.5269 H 1 noname 0.0572 31 H10 -1.4005 2.0574 -3.1730 H 1 noname 0.0267 32 H11 -1.7716 2.4190 -1.3575 H 1 noname 0.0267 33 H12 4.6957 3.2215 -1.5353 H 1 noname 0.0572 34 H13 -1.0462 4.6199 -1.6476 H 1 noname 0.0266 35 H14 -0.6751 4.2584 -3.4631 H 1 noname 0.0266 36 H15 6.2214 1.8522 0.4570 H 1 noname 0.0307 37 H16 6.6796 1.1835 -1.2480 H 1 noname 0.0307 38 H17 -2.9486 3.8958 -3.8556 H 1 noname 0.0266 39 H18 -3.3198 4.2573 -2.0402 H 1 noname 0.0266 40 H19 7.5111 3.6346 0.0998 H 1 noname 0.0233 41 H20 8.0877 2.9152 -1.4228 H 1 noname 0.0233 42 H21 6.6506 3.9655 -1.4228 H 1 noname 0.0233 43 H22 -2.5943 6.4583 -2.3303 H 1 noname 0.0267 44 H23 -2.2232 6.0967 -4.1457 H 1 noname 0.0267 45 H24 -4.4968 5.7341 -4.5382 H 1 noname 0.0272 46 H25 -4.8679 6.0957 -2.7228 H 1 noname 0.0272 47 H26 -4.1539 8.3098 -3.0178 H 1 noname 0.0372 48 H27 -3.7828 7.9482 -4.8333 H 1 noname 0.0372 49 H28 -6.9194 6.8981 -3.3786 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 2 21 19 21 1 22 3 22 1 23 4 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 14 38 1 39 14 39 1 40 15 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 16 44 1 45 17 45 1 46 17 46 1 47 18 47 1 48 18 48 1 49 21 49 1 @SUBSTRUCTURE 1 noname 1