@MOLECULE DB02506 57 57 1 SMALL USER_CHARGES @ATOM 1 O1 -6.4223 -4.4532 -6.9944 O.2 1 noname -0.2544 2 C1 -6.7788 -4.7807 -5.8419 C.2 1 noname 0.1370 3 O2 -7.5154 -5.8965 -5.6547 O.3 1 noname -0.2177 4 C2 -6.3987 -3.9565 -4.6983 C.3 1 noname 0.0572 5 C3 -5.5651 -4.7905 -3.7233 C.3 1 noname 0.0159 6 C4 -7.6586 -3.4533 -3.9910 C.3 1 noname -0.0516 7 N1 -4.3611 -5.2713 -4.3992 N.3 1 noname -0.3269 8 C5 -5.1667 -3.9268 -2.5249 C.3 1 noname -0.0369 9 C6 -4.3331 -4.7607 -1.5499 C.3 1 noname -0.0492 10 C7 -3.9347 -3.8970 -0.3515 C.3 1 noname -0.0438 11 C8 -3.1100 -2.7026 -0.8353 C.3 1 noname -0.0456 12 C9 -3.1011 -4.7309 0.6235 C.3 1 noname -0.0625 13 C10 -2.7116 -1.8389 0.3631 C.3 1 noname -0.0172 14 C11 -1.8869 -0.6445 -0.1207 C.3 1 noname 0.0638 15 C12 -3.9715 -1.3357 1.0704 C.3 1 noname -0.0600 16 O3 -1.5171 0.1571 0.9915 O.3 1 noname -0.3807 17 C13 -0.6269 -1.1477 -0.8280 C.3 1 noname 0.0215 18 C14 -0.7435 -0.6169 1.8964 C.3 1 noname 0.0360 19 C15 0.1601 -0.0079 -1.2897 C.2 1 noname -0.0559 20 C16 -0.0589 0.5203 -2.5567 C.2 1 noname -0.0620 21 C17 1.1283 0.5490 -0.4624 C.2 1 noname -0.0620 22 C18 0.6904 1.6054 -2.9963 C.2 1 noname -0.0625 23 C19 1.8775 1.6341 -0.9019 C.2 1 noname -0.0625 24 C20 1.6586 2.1623 -2.1689 C.2 1 noname -0.0670 25 H1 -7.6208 -6.0562 -4.7140 H 1 noname 0.2213 26 H2 -5.8158 -3.1218 -5.0876 H 1 noname 0.0422 27 H3 -6.1205 -5.6696 -3.3965 H 1 noname 0.0470 28 H4 -7.5166 -3.5101 -2.9118 H 1 noname 0.0239 29 H5 -7.8483 -2.4192 -4.2787 H 1 noname 0.0239 30 H6 -8.5085 -4.0723 -4.2787 H 1 noname 0.0239 31 H7 -4.2697 -6.2497 -4.6327 H 1 noname 0.1187 32 H8 -3.6209 -4.6251 -4.6327 H 1 noname 0.1187 33 H9 -4.5133 -3.1419 -2.9060 H 1 noname 0.0282 34 H10 -6.0886 -3.6642 -2.0059 H 1 noname 0.0282 35 H11 -4.9864 -5.5455 -1.1688 H 1 noname 0.0270 36 H12 -3.4112 -5.0232 -2.0689 H 1 noname 0.0270 37 H13 -4.8323 -3.5385 0.1524 H 1 noname 0.0300 38 H14 -2.1875 -3.1058 -1.2532 H 1 noname 0.0273 39 H15 -3.7694 -2.0954 -1.4554 H 1 noname 0.0273 40 H16 -3.3661 -4.4658 1.6470 H 1 noname 0.0233 41 H17 -3.3011 -5.7897 0.4590 H 1 noname 0.0233 42 H18 -2.0422 -4.5314 0.4590 H 1 noname 0.0233 43 H19 -2.1177 -2.4330 1.0577 H 1 noname 0.0326 44 H20 -2.4730 0.0079 -0.7679 H 1 noname 0.0609 45 H21 -3.8295 -1.3924 2.1496 H 1 noname 0.0234 46 H22 -4.1612 -0.3016 0.7827 H 1 noname 0.0234 47 H23 -4.8214 -1.9546 0.7827 H 1 noname 0.0234 48 H24 -0.0122 -1.6549 -0.0844 H 1 noname 0.0342 49 H25 -0.9432 -1.6773 -1.7267 H 1 noname 0.0342 50 H26 -1.0085 -0.3518 2.9199 H 1 noname 0.0529 51 H27 -0.9434 -1.6757 1.7320 H 1 noname 0.0529 52 H28 0.3154 -0.4173 1.7320 H 1 noname 0.0529 53 H29 -0.8181 0.0836 -3.2055 H 1 noname 0.0625 54 H30 1.3000 0.1348 0.5311 H 1 noname 0.0625 55 H31 0.5187 2.0197 -3.9898 H 1 noname 0.0622 56 H32 2.6368 2.0708 -0.2531 H 1 noname 0.0622 57 H33 2.2461 3.0133 -2.5136 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 11 13 1 13 13 14 1 14 13 15 1 15 14 16 1 16 14 17 1 17 16 18 1 18 17 19 1 19 19 20 2 20 19 21 1 21 20 22 1 22 21 23 2 23 22 24 2 24 23 24 1 25 3 25 1 26 4 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 6 30 1 31 7 31 1 32 7 32 1 33 8 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 10 37 1 38 11 38 1 39 11 39 1 40 12 40 1 41 12 41 1 42 12 42 1 43 13 43 1 44 14 44 1 45 15 45 1 46 15 46 1 47 15 47 1 48 17 48 1 49 17 49 1 50 18 50 1 51 18 51 1 52 18 52 1 53 20 53 1 54 21 54 1 55 22 55 1 56 23 56 1 57 24 57 1 @SUBSTRUCTURE 1 noname 1