@MOLECULE 72710746 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 0.7669 4.2589 0.6461 O.3 1 noname -0.2706 2 O2 1.3876 -0.0593 0.1324 O.3 1 noname -0.3503 3 O3 1.8421 12.1113 -1.9538 O.3 1 noname -0.2059 4 O4 -1.8989 9.9902 -0.9044 O.3 1 noname -0.2059 5 O5 -0.0503 12.5650 -0.8201 O.2 1 noname -0.2498 6 O6 -0.6808 10.1113 0.9861 O.2 1 noname -0.2498 7 N1 -0.1246 1.4993 -0.0619 N.2 1 noname -0.1894 8 C1 1.6852 9.7005 -0.2449 C.3 1 noname -0.0061 9 C2 0.5130 10.2938 -1.0290 C.3 1 noname 0.1347 10 C3 1.4454 8.2793 -0.0122 C.2 1 noname -0.0648 11 C4 0.7731 7.8661 1.1322 C.2 1 noname -0.0469 12 C5 1.8892 7.3393 -0.9350 C.2 1 noname -0.0469 13 C6 0.9886 5.5731 0.4309 C.2 1 noname 0.0003 14 C7 0.5448 6.5130 1.3537 C.2 1 noname -0.0286 15 C8 1.6609 5.9862 -0.7134 C.2 1 noname -0.0286 16 C9 0.7529 11.7151 -1.2617 C.2 1 noname 0.1458 17 C10 -0.7188 10.1272 -0.2632 C.2 1 noname 0.1458 18 C11 1.3097 3.5052 -0.4280 C.3 1 noname 0.0979 19 C12 1.0699 2.0839 -0.1953 C.2 1 noname 0.0617 20 C13 2.0421 1.1006 -0.0733 C.2 1 noname 0.0739 21 C14 0.0628 0.1883 0.1387 C.2 1 noname 0.0977 22 C15 -0.9396 -0.7570 0.3224 C.2 1 noname -0.0159 23 C16 3.4881 1.2863 -0.1522 C.3 1 noname 0.0555 24 C17 -2.2738 -0.3673 0.3066 C.2 1 noname -0.0170 25 C18 -0.6078 -2.0920 0.5219 C.2 1 noname -0.0170 26 C19 -3.2761 -1.3126 0.4903 C.2 1 noname -0.0477 27 C20 -1.6102 -3.0373 0.7055 C.2 1 noname -0.0477 28 C21 -2.9433 9.2301 -0.3147 C.3 1 noname 0.0453 29 C22 2.4420 13.3679 -1.6752 C.3 1 noname 0.0453 30 C23 -2.9443 -2.6476 0.6898 C.2 1 noname -0.0408 31 H1 1.7797 10.2144 0.7117 H 1 noname 0.0329 32 H2 2.6049 9.8249 -0.8166 H 1 noname 0.0329 33 H3 0.4185 9.7799 -1.9856 H 1 noname 0.0521 34 H4 0.4474 8.5559 1.8093 H 1 noname 0.0626 35 H5 2.3825 7.6425 -1.7747 H 1 noname 0.0626 36 H6 0.0515 6.2098 2.1934 H 1 noname 0.0650 37 H7 1.9866 5.2964 -1.3906 H 1 noname 0.0650 38 H8 0.8327 3.8062 -1.3607 H 1 noname 0.0640 39 H9 2.3825 3.6867 -0.4934 H 1 noname 0.0640 40 H10 3.8867 0.6904 -0.9733 H 1 noname 0.0301 41 H11 3.7103 2.3391 -0.3261 H 1 noname 0.0301 42 H12 3.9470 0.9679 0.7838 H 1 noname 0.0301 43 H13 -2.5172 0.6123 0.1602 H 1 noname 0.0630 44 H14 0.3712 -2.3780 0.5334 H 1 noname 0.0630 45 H15 -4.2552 -1.0267 0.4787 H 1 noname 0.0622 46 H16 -1.3667 -4.0170 0.8519 H 1 noname 0.0622 47 H17 -3.8115 9.2328 -0.9738 H 1 noname 0.0536 48 H18 -3.2147 9.6691 0.6454 H 1 noname 0.0536 49 H19 -2.6056 8.2050 -0.1629 H 1 noname 0.0536 50 H20 3.3023 13.5127 -2.3286 H 1 noname 0.0536 51 H21 1.7167 14.1630 -1.8478 H 1 noname 0.0536 52 H22 2.7675 13.3925 -0.6352 H 1 noname 0.0536 53 H23 -3.6799 -3.3413 0.8246 H 1 noname 0.0622 @BOND 1 1 13 1 2 1 18 1 3 2 20 1 4 2 21 1 5 3 16 1 6 3 29 1 7 4 17 1 8 4 28 1 9 5 16 2 10 6 17 2 11 7 19 1 12 7 21 2 13 8 9 1 14 8 10 1 15 8 31 1 16 8 32 1 17 9 16 1 18 9 17 1 19 9 33 1 20 10 11 2 21 10 12 1 22 11 14 1 23 11 34 1 24 12 15 2 25 12 35 1 26 13 14 2 27 13 15 1 28 14 36 1 29 15 37 1 30 18 19 1 31 18 38 1 32 18 39 1 33 19 20 2 34 20 23 1 35 21 22 1 36 22 24 2 37 22 25 1 38 23 40 1 39 23 41 1 40 23 42 1 41 24 26 1 42 24 43 1 43 25 27 2 44 25 44 1 45 26 30 2 46 26 45 1 47 27 30 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 29 52 1 55 30 53 1 @SUBSTRUCTURE 1 noname 1