@MOLECULE DB01474 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 4.3759 -3.1069 -2.1735 O.3 1 noname -0.3895 2 C1 2.9992 -3.2271 -1.8082 C.3 1 noname 0.0677 3 C2 2.0914 -2.0803 -2.4048 C.3 1 noname -0.0008 4 C3 2.5181 -4.5011 -2.5300 C.3 1 noname -0.0236 5 C4 3.0435 -3.4411 -0.2723 C.3 1 noname -0.0355 6 C5 2.0293 -2.5008 -3.9174 C.3 1 noname -0.0300 7 C6 0.6550 -2.0054 -1.7370 C.3 1 noname -0.0445 8 C7 2.7291 -0.6656 -2.2608 C.3 1 noname -0.0566 9 C8 1.9820 -4.0561 -3.9056 C.3 1 noname -0.0468 10 C9 0.9142 -1.7443 -4.7095 C.3 1 noname -0.0340 11 C10 -0.4805 -1.4561 -2.6357 C.3 1 noname -0.0487 12 C11 -0.5025 -2.0544 -4.0916 C.3 1 noname -0.0291 13 C12 1.0675 -1.8633 -6.2406 C.3 1 noname -0.0461 14 C13 -1.7447 -1.7298 -5.0528 C.3 1 noname -0.0083 15 C14 -0.0719 -1.1487 -6.9779 C.3 1 noname -0.0311 16 C15 -1.3951 -1.5635 -6.5004 C.2 1 noname -0.0622 17 C16 -2.7622 -2.9463 -4.8953 C.3 1 noname -0.0411 18 C17 -2.5464 -0.4464 -4.6148 C.3 1 noname -0.0556 19 C18 -2.2803 -1.7773 -7.4819 C.2 1 noname -0.0596 20 C19 -3.8700 -3.0916 -5.9867 C.3 1 noname -0.0225 21 C20 -3.6370 -2.2208 -7.2591 C.3 1 noname 0.0725 22 O2 -4.5035 -1.0962 -7.2283 O.3 1 noname -0.3889 23 H1 4.9146 -3.0599 -1.3803 H 1 noname 0.2108 24 H2 3.3944 -5.1243 -2.7084 H 1 noname 0.0296 25 H3 1.6743 -4.8963 -1.9643 H 1 noname 0.0296 26 H4 3.0497 -4.5090 -0.0543 H 1 noname 0.0260 27 H5 3.9455 -2.9823 0.1326 H 1 noname 0.0260 28 H6 2.1662 -2.9823 0.1838 H 1 noname 0.0260 29 H7 2.9017 -2.2007 -4.4980 H 1 noname 0.0312 30 H8 0.3710 -3.0361 -1.5247 H 1 noname 0.0273 31 H9 0.7420 -1.2854 -0.9233 H 1 noname 0.0273 32 H10 2.8388 -0.4223 -1.2040 H 1 noname 0.0237 33 H11 3.7087 -0.6582 -2.7389 H 1 noname 0.0237 34 H12 2.0859 0.0732 -2.7389 H 1 noname 0.0237 35 H13 2.6863 -4.4121 -4.6576 H 1 noname 0.0271 36 H14 0.9346 -4.3535 -3.9559 H 1 noname 0.0271 37 H15 1.0490 -0.6683 -4.5996 H 1 noname 0.0309 38 H16 -1.4072 -1.7808 -2.1624 H 1 noname 0.0270 39 H17 -0.2705 -0.3926 -2.7501 H 1 noname 0.0270 40 H18 -0.6734 -3.1256 -3.9846 H 1 noname 0.0314 41 H19 1.9812 -1.3294 -6.5018 H 1 noname 0.0273 42 H20 0.9678 -2.9221 -6.4794 H 1 noname 0.0273 43 H21 0.0041 -0.0898 -6.7307 H 1 noname 0.0313 44 H22 -0.0280 -1.4699 -8.0186 H 1 noname 0.0313 45 H23 -2.1572 -3.8477 -4.9932 H 1 noname 0.0276 46 H24 -3.3073 -2.7535 -3.9714 H 1 noname 0.0276 47 H25 -2.5799 -0.3927 -3.5266 H 1 noname 0.0239 48 H26 -2.0521 0.4423 -5.0073 H 1 noname 0.0239 49 H27 -3.5618 -0.5006 -5.0073 H 1 noname 0.0239 50 H28 -1.8890 -1.5866 -8.4812 H 1 noname 0.0602 51 H29 -3.8189 -4.1268 -6.3243 H 1 noname 0.0296 52 H30 -4.7848 -2.7111 -5.5323 H 1 noname 0.0296 53 H31 -3.8507 -2.8002 -8.1573 H 1 noname 0.0645 54 H32 -4.6868 -0.8584 -6.3164 H 1 noname 0.2108 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 6 10 1 10 6 9 1 11 7 11 1 12 10 12 1 13 10 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 14 18 1 20 15 16 1 21 16 19 2 22 17 20 1 23 19 21 1 24 20 21 1 25 21 22 1 26 1 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 5 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 22 54 1 @SUBSTRUCTURE 1 noname 1