@MOLECULE DB01003 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 1.1008 -1.4755 2.1022 O.2 1 noname -0.2908 2 C1 0.6540 -0.3414 1.8252 C.2 1 noname 0.1039 3 C2 -0.1628 -0.1900 0.6699 C.2 1 noname 0.0431 4 C3 0.9788 0.7439 2.6715 C.2 1 noname 0.1071 5 C4 -0.6621 1.1314 0.3826 C.2 1 noname 0.0478 6 C5 -0.5091 -1.2781 -0.1886 C.2 1 noname 0.0455 7 C6 0.4630 2.0205 2.3427 C.2 1 noname 0.1020 8 O2 -0.3326 2.1735 1.2245 O.3 1 noname -0.1730 9 C7 -1.4891 1.3473 -0.7517 C.2 1 noname -0.0235 10 O3 -0.0491 -2.5342 0.0370 O.3 1 noname -0.2642 11 C8 -1.3215 -1.0304 -1.3344 C.2 1 noname -0.0253 12 C9 0.7567 3.1178 3.1439 C.2 1 noname 0.1270 13 C10 -1.8163 0.2679 -1.6120 C.2 1 noname -0.0263 14 C11 -0.9268 -3.2334 0.8983 C.3 1 noname 0.0817 15 O4 0.3005 4.2445 2.8524 O.2 1 noname -0.2446 16 O5 1.5347 2.9667 4.2368 O.3 1 noname -0.2084 17 C12 -0.2399 -4.5792 1.0803 C.3 1 noname 0.1018 18 O6 0.9661 -4.4005 1.8083 O.3 1 noname -0.3882 19 C13 -1.2583 -5.2586 1.9556 C.3 1 noname 0.0817 20 O7 -0.9042 -6.6071 2.3272 O.3 1 noname -0.2642 21 C14 -1.8289 -7.2784 3.1447 C.2 1 noname 0.0455 22 C15 -1.4965 -8.6235 3.5280 C.2 1 noname 0.0431 23 C16 -3.0838 -6.7498 3.6396 C.2 1 noname -0.0253 24 C17 -0.2966 -9.3074 3.1310 C.2 1 noname 0.1039 25 C18 -2.4063 -9.3650 4.3670 C.2 1 noname 0.0478 26 C19 -3.9691 -7.4763 4.4581 C.2 1 noname -0.0263 27 O8 0.5250 -8.7087 2.4037 O.2 1 noname -0.2908 28 C20 -0.0115 -10.6307 3.5322 C.2 1 noname 0.1071 29 O9 -2.0999 -10.6559 4.7421 O.3 1 noname -0.1730 30 C21 -3.6301 -8.7889 4.8237 C.2 1 noname -0.0235 31 C22 -0.9491 -11.3006 4.3565 C.2 1 noname 0.1020 32 C23 -0.7060 -12.6041 4.7734 C.2 1 noname 0.1270 33 O10 -1.5351 -13.1926 5.5006 O.2 1 noname -0.2446 34 O11 0.4254 -13.2346 4.3928 O.3 1 noname -0.2084 35 H1 1.6076 0.6009 3.5503 H 1 noname 0.0694 36 H2 -1.8741 2.3449 -0.9628 H 1 noname 0.0650 37 H3 -1.5689 -1.8486 -2.0106 H 1 noname 0.0650 38 H4 -2.4470 0.4358 -2.4850 H 1 noname 0.0624 39 H5 -0.9293 -2.7017 1.8498 H 1 noname 0.0600 40 H6 -1.8591 -3.3787 0.3526 H 1 noname 0.0600 41 H7 1.6603 2.0314 4.4133 H 1 noname 0.2217 42 H8 0.0752 -5.1125 0.1834 H 1 noname 0.0649 43 H9 0.7789 -4.4283 2.7495 H 1 noname 0.2106 44 H10 -1.2822 -4.7045 2.8939 H 1 noname 0.0600 45 H11 -2.1648 -5.3593 1.3588 H 1 noname 0.0600 46 H12 -3.3826 -5.7348 3.3779 H 1 noname 0.0650 47 H13 -4.9018 -7.0299 4.8030 H 1 noname 0.0624 48 H14 0.9079 -11.1222 3.2141 H 1 noname 0.0694 49 H15 -4.3118 -9.3562 5.4573 H 1 noname 0.0650 50 H16 0.9165 -13.5083 5.1710 H 1 noname 0.2217 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 2 11 7 12 1 12 7 8 1 13 9 13 2 14 10 14 1 15 11 13 1 16 12 15 2 17 12 16 1 18 14 17 1 19 17 18 1 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 22 25 1 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 1 31 25 30 2 32 26 30 1 33 28 31 2 34 29 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 4 35 1 39 9 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 23 46 1 50 26 47 1 51 28 48 1 52 30 49 1 53 34 50 1 @SUBSTRUCTURE 1 noname 1