@MOLECULE DB07195 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.4421 -1.0754 -2.0637 O.3 1 noname -0.3720 2 C1 -0.4192 -0.3871 -1.0859 C.3 1 noname 0.0894 3 C2 1.8877 -1.1156 -1.8431 C.3 1 noname 0.0562 4 C3 -1.2968 -1.3800 -0.3088 C.2 1 noname -0.0543 5 C4 0.2388 0.7898 -0.2561 C.3 1 noname 0.0133 6 C5 2.5404 0.1434 -1.1899 C.3 1 noname 0.0261 7 C6 -2.6818 -1.2796 -0.3708 C.2 1 noname -0.0397 8 C7 -0.7059 -2.3788 0.4563 C.2 1 noname -0.0397 9 C8 0.7655 0.4300 1.0803 C.2 1 noname -0.0744 10 C9 1.4628 1.2898 -1.0992 C.3 1 noname -0.0242 11 C10 3.0072 -0.2815 0.2473 C.3 1 noname -0.0155 12 C11 3.7775 0.5307 -2.0025 C.3 1 noname 0.0518 13 C12 -3.4759 -2.1780 0.3323 C.2 1 noname -0.0289 14 C13 -1.5000 -3.2772 1.1594 C.2 1 noname -0.0289 15 C14 2.0020 -0.0724 1.3093 C.2 1 noname -0.0778 16 C15 -0.0916 0.6270 2.2079 C.3 1 noname -0.0435 17 C16 2.0793 2.5170 -0.4249 C.3 1 noname -0.0611 18 C17 3.4342 -1.7506 0.2313 C.3 1 noname -0.0583 19 O2 3.3939 0.8237 -3.3380 O.3 1 noname -0.3955 20 C18 -2.8850 -3.1768 1.0974 C.2 1 noname -0.0012 21 O3 -3.6562 -4.0493 1.7803 O.3 1 noname -0.2861 22 H1 -1.0979 0.1465 -1.7512 H 1 noname 0.0661 23 H2 2.0197 -1.9344 -1.1358 H 1 noname 0.0573 24 H3 2.3017 -1.1919 -2.8486 H 1 noname 0.0573 25 H4 -0.5329 1.5219 -0.0185 H 1 noname 0.0382 26 H5 -3.1451 -0.4963 -0.9707 H 1 noname 0.0627 27 H6 0.3802 -2.4575 0.5048 H 1 noname 0.0627 28 H7 1.1343 1.5828 -2.0964 H 1 noname 0.0314 29 H8 3.8245 0.3716 0.5532 H 1 noname 0.0350 30 H9 4.1668 1.4659 -1.6000 H 1 noname 0.0570 31 H10 4.4240 -0.3442 -2.0710 H 1 noname 0.0570 32 H11 -4.5619 -2.0992 0.2837 H 1 noname 0.0650 33 H12 -1.0366 -4.0604 1.7593 H 1 noname 0.0650 34 H13 2.1896 -0.3104 2.3563 H 1 noname 0.0578 35 H14 -0.3950 -0.3408 2.6071 H 1 noname 0.0276 36 H15 0.4420 1.1860 2.9766 H 1 noname 0.0276 37 H16 -0.9751 1.1860 1.8996 H 1 noname 0.0276 38 H17 2.0224 2.4037 0.6577 H 1 noname 0.0234 39 H18 3.1227 2.6113 -0.7260 H 1 noname 0.0234 40 H19 1.5321 3.4103 -0.7260 H 1 noname 0.0234 41 H20 3.5386 -2.1098 1.2551 H 1 noname 0.0236 42 H21 2.6795 -2.3427 -0.2863 H 1 noname 0.0236 43 H22 4.3887 -1.8459 -0.2863 H 1 noname 0.0236 44 H23 3.2559 0.0041 -3.8184 H 1 noname 0.2100 45 H24 -3.5358 -3.9131 2.7229 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 6 10 1 13 7 13 1 14 8 14 2 15 9 15 2 16 9 16 1 17 10 17 1 18 11 18 1 19 11 15 1 20 12 19 1 21 13 20 2 22 14 20 1 23 20 21 1 24 2 22 1 25 3 23 1 26 3 24 1 27 5 25 1 28 7 26 1 29 8 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1