@MOLECULE DB02218 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9671 3.9501 -4.7619 O.3 1 noname -0.3452 2 C1 -2.0019 5.1251 -3.8730 C.3 1 noname 0.1835 3 C2 -1.1007 2.8415 -4.3610 C.3 1 noname 0.0760 4 O2 -1.0160 6.0601 -4.2854 O.3 1 noname -0.3656 5 C3 -1.8733 4.8765 -2.3343 C.3 1 noname 0.1321 6 C4 -1.4301 2.3960 -2.9033 C.3 1 noname 0.0626 7 C5 -1.3076 1.6623 -5.3137 C.3 1 noname -0.0369 8 O3 -0.5239 5.0673 -1.9352 O.3 1 noname -0.3849 9 C6 -2.2810 3.4190 -2.0791 C.3 1 noname 0.1028 10 N1 -0.2375 1.9503 -2.1528 N.3 1 noname -0.3004 11 O4 -3.6561 3.2506 -2.3909 O.3 1 noname -0.3884 12 C7 -0.5781 1.3266 -0.8376 C.3 1 noname 0.0549 13 C8 -1.4014 0.1305 -1.0622 C.2 1 noname -0.0450 14 C9 0.6990 1.0628 -0.0120 C.3 1 noname 0.1017 15 C10 -0.9187 -1.1166 -1.0497 C.2 1 noname -0.0320 16 O5 1.5388 2.2220 -0.0249 O.3 1 noname -0.3882 17 C11 1.4220 -0.1863 -0.5847 C.3 1 noname 0.1116 18 C12 0.4840 -1.4260 -0.7768 C.3 1 noname 0.1059 19 C13 -1.8161 -2.1977 -1.3157 C.3 1 noname 0.0669 20 O6 2.4479 -0.5303 0.3245 O.3 1 noname -0.3872 21 O7 0.9894 -2.2168 -1.8389 O.3 1 noname -0.3857 22 O8 -2.3880 -2.6489 -0.0968 O.3 1 noname -0.3918 23 H1 -2.9875 5.5440 -4.0764 H 1 noname 0.0949 24 H2 -0.0801 3.2168 -4.4368 H 1 noname 0.0618 25 H3 -0.6031 6.4517 -3.5123 H 1 noname 0.2134 26 H4 -2.4360 5.5812 -1.7221 H 1 noname 0.0682 27 H5 -2.0254 1.4888 -3.0070 H 1 noname 0.0520 28 H6 -1.4673 0.7520 -4.7358 H 1 noname 0.0257 29 H7 -2.1780 1.8512 -5.9420 H 1 noname 0.0257 30 H8 -0.4248 1.5436 -5.9420 H 1 noname 0.0257 31 H9 -0.4717 5.0747 -0.9767 H 1 noname 0.2108 32 H10 -2.1917 3.2148 -1.0121 H 1 noname 0.0647 33 H11 0.7047 2.0597 -2.4998 H 1 noname 0.1233 34 H12 -4.1632 3.1885 -1.5782 H 1 noname 0.2106 35 H13 -1.2164 1.9986 -0.2639 H 1 noname 0.0538 36 H14 -2.4731 0.1724 -1.2566 H 1 noname 0.0594 37 H15 0.4843 0.9322 1.0486 H 1 noname 0.0648 38 H16 1.7313 2.4877 0.8773 H 1 noname 0.2106 39 H17 1.8909 0.0608 -1.5372 H 1 noname 0.0659 40 H18 0.4518 -2.0283 0.1311 H 1 noname 0.0677 41 H19 -2.6329 -1.7920 -1.9127 H 1 noname 0.0612 42 H20 -1.2150 -3.0207 -1.7023 H 1 noname 0.0612 43 H21 2.1281 -0.4231 1.2233 H 1 noname 0.2107 44 H22 0.8865 -3.1464 -1.6227 H 1 noname 0.2110 45 H23 -2.3947 -3.6088 -0.0824 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 9 1 11 9 11 1 12 12 10 1 13 12 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 17 20 1 21 17 18 1 22 18 21 1 23 19 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1