@MOLECULE DB01227 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 0.1574 -4.4055 -1.3995 O.2 1 noname -0.2550 2 C1 0.1417 -3.1659 -1.5595 C.2 1 noname 0.1396 3 O2 -0.8733 -2.4329 -1.0546 O.3 1 noname -0.2047 4 C2 1.2211 -2.5107 -2.2926 C.3 1 noname 0.0220 5 C3 -0.8912 -1.0247 -1.2365 C.3 1 noname 0.0808 6 C4 -1.6063 -0.3668 -0.0546 C.3 1 noname 0.0485 7 C5 -1.6312 -0.6871 -2.5324 C.3 1 noname -0.0277 8 C6 -0.9001 -0.6890 1.1820 C.2 1 noname -0.0492 9 C7 -1.6246 1.0810 -0.2416 C.2 1 noname -0.0492 10 C8 -3.0422 -0.8887 0.0273 C.3 1 noname -0.0214 11 C9 -0.9161 -1.3449 -3.7142 C.3 1 noname -0.0628 12 C10 -1.6004 -0.7768 2.3795 C.2 1 noname -0.0535 13 C11 0.4724 -0.9078 1.1618 C.2 1 noname -0.0535 14 C12 -2.2456 1.6299 -1.3575 C.2 1 noname -0.0535 15 C13 -1.0212 1.9106 0.6963 C.2 1 noname -0.0535 16 C14 -3.0230 -2.4060 0.2232 C.3 1 noname 0.0074 17 C15 -0.9281 -1.0835 3.5568 C.2 1 noname -0.0596 18 C16 1.1447 -1.2145 2.3391 C.2 1 noname -0.0596 19 C17 -2.2630 3.0083 -1.5355 C.2 1 noname -0.0596 20 C18 -1.0386 3.2891 0.5183 C.2 1 noname -0.0596 21 N1 -4.3951 -2.9047 0.3014 N.3 1 noname -0.3066 22 C19 -2.3079 -3.0638 -0.9587 C.3 1 noname -0.0495 23 C20 0.4444 -1.3023 3.5366 C.2 1 noname -0.0614 24 C21 -1.6595 3.8379 -0.5976 C.2 1 noname -0.0614 25 C22 -5.0784 -2.2761 1.4307 C.3 1 noname -0.0133 26 C23 -4.3767 -4.3545 0.4886 C.3 1 noname -0.0133 27 H1 1.9308 -2.0800 -1.5862 H 1 noname 0.0336 28 H2 1.7309 -3.2424 -2.9193 H 1 noname 0.0336 29 H3 0.8074 -1.7207 -2.9193 H 1 noname 0.0336 30 H4 0.1554 -0.7241 -1.2858 H 1 noname 0.0622 31 H5 -2.6153 -1.1505 -2.4626 H 1 noname 0.0291 32 H6 -1.5448 0.3904 -2.6725 H 1 noname 0.0291 33 H7 -3.4817 -0.4607 0.9282 H 1 noname 0.0296 34 H8 -3.5005 -0.7027 -0.9441 H 1 noname 0.0296 35 H9 -0.9750 -2.4290 -3.6168 H 1 noname 0.0231 36 H10 -1.3933 -1.0372 -4.6446 H 1 noname 0.0231 37 H11 0.1296 -1.0372 -3.7232 H 1 noname 0.0231 38 H12 -2.6767 -0.6052 2.3954 H 1 noname 0.0625 39 H13 1.0215 -0.8389 0.2227 H 1 noname 0.0625 40 H14 -2.7188 0.9793 -2.0930 H 1 noname 0.0625 41 H15 -0.5343 1.4802 1.5714 H 1 noname 0.0625 42 H16 -2.5345 -2.6666 1.1621 H 1 noname 0.0464 43 H17 -1.4772 -1.1524 4.4959 H 1 noname 0.0622 44 H18 2.2210 -1.3861 2.3232 H 1 noname 0.0622 45 H19 -2.7499 3.4387 -2.4106 H 1 noname 0.0622 46 H20 -0.5654 3.9396 1.2538 H 1 noname 0.0622 47 H21 -2.3668 -4.1479 -0.8613 H 1 noname 0.0246 48 H22 -2.7851 -2.7561 -1.8891 H 1 noname 0.0246 49 H23 -1.2622 -2.7561 -0.9676 H 1 noname 0.0246 50 H24 0.9716 -1.5428 4.4598 H 1 noname 0.0622 51 H25 -1.6732 4.9189 -0.7372 H 1 noname 0.0622 52 H26 -5.4770 -3.0477 2.0894 H 1 noname 0.0394 53 H27 -4.3724 -1.6560 1.9831 H 1 noname 0.0394 54 H28 -5.8953 -1.6560 1.0617 H 1 noname 0.0394 55 H29 -4.3738 -4.5833 1.5544 H 1 noname 0.0394 56 H30 -5.2612 -4.7919 0.0256 H 1 noname 0.0394 57 H31 -3.4814 -4.7694 0.0256 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 1 16 12 17 1 17 13 18 2 18 14 19 1 19 15 20 2 20 16 21 1 21 16 22 1 22 17 23 2 23 18 23 1 24 19 24 2 25 20 24 1 26 21 25 1 27 21 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 11 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @SUBSTRUCTURE 1 noname 1