@MOLECULE DB07231 60 62 1 SMALL USER_CHARGES @ATOM 1 O1 -5.9610 -8.9958 5.1671 O.2 1 noname -0.2493 2 C1 -5.1015 -8.6212 4.3405 C.2 1 noname 0.1441 3 O2 -3.9114 -8.1508 4.7705 O.3 1 noname -0.2138 4 C2 -5.3846 -8.6922 2.9099 C.3 1 noname 0.1028 5 N1 -5.3033 -7.3430 2.3259 N.3 1 noname -0.0552 6 C3 -4.3301 -9.5787 2.2213 C.3 1 noname -0.0263 7 C4 -6.2266 -7.2770 1.1619 C.2 1 noname 0.0546 8 C5 -3.8519 -7.2316 2.0630 C.3 1 noname 0.0068 9 C6 -3.2246 -8.6073 1.8295 C.3 1 noname -0.0379 10 O3 -7.0696 -8.1809 0.9758 O.2 1 noname -0.2882 11 C7 -6.1378 -6.0932 0.1917 C.3 1 noname 0.0906 12 N2 -4.9698 -6.3543 -0.6672 N.3 1 noname -0.0614 13 C8 -7.4743 -6.0536 -0.5797 C.3 1 noname -0.0201 14 C9 -4.5653 -5.1676 -1.4270 C.2 1 noname 0.0567 15 C10 -7.4560 -4.8893 -1.5721 C.3 1 noname -0.0516 16 C11 -8.6277 -5.8643 0.4075 C.3 1 noname -0.0605 17 O4 -5.0503 -4.0237 -1.2898 O.2 1 noname -0.2849 18 C12 -3.4647 -5.5421 -2.4077 C.3 1 noname 0.1664 19 C13 -8.7807 -4.8501 -2.3368 C.3 1 noname -0.0650 20 O5 -3.9027 -5.5890 -3.7689 O.3 1 noname -0.3498 21 C14 -3.3009 -4.3677 -3.3274 C.3 1 noname 0.1663 22 C15 -1.8306 -4.2657 -3.7081 C.2 1 noname 0.0546 23 O6 -0.9078 -5.0073 -3.3070 O.2 1 noname -0.2854 24 N3 -1.6996 -3.1464 -4.6243 N.3 1 noname -0.0668 25 C16 -0.2983 -3.1031 -5.0451 C.3 1 noname 0.0279 26 C17 -0.1486 -1.9625 -5.9346 C.2 1 noname -0.0486 27 C18 0.1868 -0.6867 -5.3687 C.2 1 noname -0.0531 28 C19 -0.3716 -2.1449 -7.3410 C.2 1 noname -0.0531 29 C20 0.2836 0.4449 -6.2378 C.2 1 noname -0.0594 30 C21 -0.2727 -1.0084 -8.2036 C.2 1 noname -0.0594 31 C22 0.0494 0.2675 -7.6392 C.2 1 noname -0.0613 32 H1 -3.8974 -8.1453 5.7304 H 1 noname 0.2213 33 H2 -6.3993 -9.0740 2.7970 H 1 noname 0.0580 34 H3 -3.9230 -10.2611 2.9674 H 1 noname 0.0288 35 H4 -4.7667 -9.9721 1.3034 H 1 noname 0.0288 36 H5 -3.7612 -6.6771 1.1290 H 1 noname 0.0436 37 H6 -3.4143 -6.8329 2.9782 H 1 noname 0.0436 38 H7 -2.4044 -8.7293 2.5370 H 1 noname 0.0280 39 H8 -3.0432 -8.7190 0.7605 H 1 noname 0.0280 40 H9 -5.9597 -5.1199 0.6490 H 1 noname 0.0569 41 H10 -4.4995 -7.2461 -0.7283 H 1 noname 0.1319 42 H11 -7.6172 -6.9871 -1.1241 H 1 noname 0.0321 43 H12 -7.4060 -3.9740 -0.9824 H 1 noname 0.0267 44 H13 -6.6776 -5.1103 -2.3024 H 1 noname 0.0267 45 H14 -8.2472 -5.9268 1.4271 H 1 noname 0.0234 46 H15 -9.0846 -4.8874 0.2495 H 1 noname 0.0234 47 H16 -9.3729 -6.6439 0.2495 H 1 noname 0.0234 48 H17 -2.8444 -6.2198 -1.8211 H 1 noname 0.0735 49 H18 -9.6086 -4.8256 -1.6283 H 1 noname 0.0230 50 H19 -8.8123 -3.9588 -2.9634 H 1 noname 0.0230 51 H20 -8.8649 -5.7380 -2.9634 H 1 noname 0.0230 52 H21 -3.6207 -3.3266 -3.3715 H 1 noname 0.0735 53 H22 -2.4382 -2.5207 -4.9123 H 1 noname 0.1314 54 H23 0.3012 -2.8991 -4.1579 H 1 noname 0.0483 55 H24 -0.1089 -3.9987 -5.6368 H 1 noname 0.0483 56 H25 0.3646 -0.5791 -4.2987 H 1 noname 0.0626 57 H26 -0.6114 -3.1279 -7.7462 H 1 noname 0.0626 58 H27 0.5323 1.4279 -5.8381 H 1 noname 0.0622 59 H28 -0.4405 -1.1130 -9.2755 H 1 noname 0.0622 60 H29 0.1187 1.1328 -8.2984 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 9 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 18 14 1 19 15 19 1 20 18 20 1 21 18 21 1 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 24 25 1 27 25 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 16 46 1 49 16 47 1 50 18 48 1 51 19 49 1 52 19 50 1 53 19 51 1 54 21 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 30 59 1 62 31 60 1 @SUBSTRUCTURE 1 noname 1