@MOLECULE DB01017 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3172 -1.2482 1.2830 O.2 1 noname -0.2924 2 C1 -0.5368 -0.7635 0.1519 C.2 1 noname 0.0906 3 C2 -0.2281 -1.5049 -1.0930 C.2 1 noname -0.0002 4 C3 -1.1106 0.5620 -0.0204 C.2 1 noname 0.0793 5 C4 0.2990 -2.8163 -0.9564 C.2 1 noname 0.0017 6 C5 -0.4291 -0.9254 -2.4005 C.2 1 noname -0.0143 7 C6 -1.6487 1.0762 1.0965 C.2 1 noname 0.0165 8 C7 -1.1007 1.3081 -1.3077 C.3 1 noname -0.0053 9 O2 0.4889 -3.3591 0.2651 O.3 1 noname -0.2831 10 C8 0.6245 -3.5500 -2.1401 C.2 1 noname -0.0317 11 C9 -0.1300 -1.6763 -3.5748 C.2 1 noname -0.0382 12 C10 -0.9546 0.4449 -2.5991 C.3 1 noname 0.0238 13 O3 -1.5046 0.3697 2.2022 O.3 1 noname -0.2812 14 C11 -2.3763 2.3348 1.2150 C.3 1 noname 0.1784 15 C12 -2.3127 2.2832 -1.4287 C.3 1 noname -0.0374 16 C13 0.4048 -2.9926 -3.4391 C.2 1 noname -0.0409 17 N1 -0.3479 -1.1535 -4.7893 N.3 1 noname -0.1409 18 O4 -1.6755 3.1011 2.1868 O.3 1 noname -0.3746 19 C14 -3.7603 1.9828 1.8435 C.2 1 noname 0.1596 20 C15 -2.4270 3.1585 -0.1383 C.3 1 noname 0.0238 21 C16 -1.6561 -1.4700 -5.2093 C.3 1 noname -0.0087 22 C17 0.5819 -1.6878 -5.7047 C.3 1 noname -0.0087 23 O5 -3.9781 0.9144 2.4547 O.2 1 noname -0.2750 24 C18 -4.7724 3.0062 1.6553 C.2 1 noname 0.1165 25 C19 -3.6326 4.1391 -0.2615 C.3 1 noname 0.0630 26 C20 -4.7040 3.9603 0.7143 C.2 1 noname 0.0370 27 C21 -5.8530 2.9976 2.4811 C.2 1 noname 0.0503 28 N2 -3.1438 5.5159 -0.1916 N.3 1 noname -0.3001 29 O6 -5.7031 4.8215 0.6660 O.3 1 noname -0.2817 30 O7 -5.7441 2.5641 3.6484 O.2 1 noname -0.2893 31 N3 -7.0345 3.4537 2.0432 N.3 1 noname -0.0816 32 C22 -2.2038 5.7555 -1.2854 C.3 1 noname -0.0129 33 C23 -2.4678 5.7288 1.0872 C.3 1 noname -0.0129 34 H1 -0.1665 1.8590 -1.1988 H 1 noname 0.0358 35 H2 0.4780 -4.3164 0.1950 H 1 noname 0.2182 36 H3 1.0471 -4.5508 -2.0506 H 1 noname 0.0650 37 H4 -0.2020 0.9366 -3.2156 H 1 noname 0.0323 38 H5 -1.9626 0.2947 -2.9858 H 1 noname 0.0323 39 H6 -1.5323 -0.5661 1.9899 H 1 noname 0.2179 40 H7 -2.0848 2.9635 -2.2494 H 1 noname 0.0278 41 H8 -3.2086 1.6636 -1.4673 H 1 noname 0.0278 42 H9 0.6460 -3.5734 -4.3294 H 1 noname 0.0640 43 H10 -1.9352 2.8172 3.0663 H 1 noname 0.2120 44 H11 -1.5310 3.7771 -0.0865 H 1 noname 0.0362 45 H12 -2.2908 -1.6236 -4.3366 H 1 noname 0.0398 46 H13 -2.0537 -0.6506 -5.8081 H 1 noname 0.0398 47 H14 -1.6352 -2.3806 -5.8081 H 1 noname 0.0398 48 H15 1.4000 -2.1580 -5.1590 H 1 noname 0.0398 49 H16 0.0888 -2.4309 -6.3314 H 1 noname 0.0398 50 H17 0.9757 -0.8877 -6.3314 H 1 noname 0.0398 51 H18 -4.1386 3.9627 -1.2106 H 1 noname 0.0543 52 H19 -5.9705 5.0519 1.5588 H 1 noname 0.2178 53 H20 -7.1647 4.4416 1.8782 H 1 noname 0.1274 54 H21 -7.7948 2.8097 1.8782 H 1 noname 0.1274 55 H22 -1.8605 4.8012 -1.6850 H 1 noname 0.0394 56 H23 -2.7001 6.3219 -2.0735 H 1 noname 0.0394 57 H24 -1.3501 6.3219 -0.9134 H 1 noname 0.0394 58 H25 -2.2299 4.7649 1.5372 H 1 noname 0.0394 59 H26 -1.5480 6.2900 0.9230 H 1 noname 0.0394 60 H27 -3.1216 6.2900 1.7548 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 12 1 16 10 16 2 17 11 17 1 18 11 16 1 19 14 18 1 20 14 19 1 21 14 20 1 22 20 15 1 23 17 21 1 24 17 22 1 25 19 23 2 26 19 24 1 27 20 25 1 28 24 26 2 29 24 27 1 30 25 28 1 31 25 26 1 32 26 29 1 33 27 30 2 34 27 31 1 35 28 32 1 36 28 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 18 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 25 51 1 55 29 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1