@MOLECULE DB01604 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 2.6675 -0.6467 1.1050 S.3 1 noname -0.1316 2 C1 1.3939 -1.7761 1.7928 C.3 1 noname 0.0376 3 C2 1.6918 0.0842 -0.2720 C.3 1 noname 0.0887 4 C3 0.2021 -0.8511 1.4493 C.3 1 noname 0.1184 5 C4 1.5533 -1.8597 3.3122 C.3 1 noname -0.0486 6 C5 1.2907 -3.1148 1.0592 C.3 1 noname -0.0486 7 N1 0.2970 -0.1355 0.1117 N.3 1 noname -0.0432 8 C6 1.5492 1.5888 -0.3456 C.3 1 noname 0.1135 9 C7 -1.0398 -1.6167 1.5047 C.2 1 noname 0.1580 10 C8 0.1677 1.3321 0.2770 C.2 1 noname 0.0603 11 N2 2.3924 2.1882 0.6124 N.3 1 noname -0.0635 12 O1 -1.9441 -1.2840 2.3010 O.2 1 noname -0.2449 13 O2 -1.2116 -2.6838 0.6959 O.3 1 noname -0.1813 14 O3 -0.7226 2.0752 0.7434 O.2 1 noname -0.2864 15 C9 2.9087 3.4035 0.3837 C.2 1 noname 0.0519 16 C10 -2.4195 -3.4284 0.7497 C.3 1 noname 0.1646 17 O4 2.6428 4.0056 -0.6789 O.2 1 noname -0.2885 18 C11 3.7819 4.0241 1.3757 C.3 1 noname 0.1045 19 O5 -2.1310 -4.7738 1.1008 O.3 1 noname -0.1852 20 N3 3.0553 4.1803 2.6348 N.3 1 noname -0.3166 21 C12 4.2100 5.3346 0.8952 C.2 1 noname -0.0438 22 C13 -3.1327 -5.6719 1.2126 C.2 1 noname 0.1508 23 C14 5.5623 5.6008 0.7145 C.2 1 noname -0.0499 24 C15 3.2654 6.3160 0.6183 C.2 1 noname -0.0499 25 O6 -2.8787 -6.8561 1.5216 O.2 1 noname -0.2500 26 C16 -4.5126 -5.2600 0.9724 C.3 1 noname 0.0480 27 C17 5.9699 6.8485 0.2570 C.2 1 noname -0.0586 28 C18 3.6731 7.5636 0.1608 C.2 1 noname -0.0586 29 C19 -5.3432 -5.4987 2.2349 C.3 1 noname -0.0508 30 C20 -5.0949 -6.0765 -0.1831 C.3 1 noname -0.0508 31 C21 -4.5459 -3.7730 0.6136 C.3 1 noname -0.0508 32 C22 5.0253 7.8299 -0.0199 C.2 1 noname -0.0611 33 H1 2.0204 -0.2401 -1.2593 H 1 noname 0.0611 34 H2 0.1662 -0.0664 2.2050 H 1 noname 0.0595 35 H3 1.5853 -2.9057 3.6172 H 1 noname 0.0245 36 H4 2.4792 -1.3665 3.6080 H 1 noname 0.0245 37 H5 0.7090 -1.3665 3.7937 H 1 noname 0.0245 38 H6 1.2282 -3.9240 1.7868 H 1 noname 0.0245 39 H7 0.3977 -3.1186 0.4340 H 1 noname 0.0245 40 H8 2.1724 -3.2555 0.4340 H 1 noname 0.0245 41 H9 1.7586 2.2037 -1.2209 H 1 noname 0.0592 42 H10 2.6324 1.7364 1.4832 H 1 noname 0.1319 43 H11 -3.0107 -3.0104 1.5645 H 1 noname 0.0894 44 H12 -2.8230 -3.4471 -0.2627 H 1 noname 0.0894 45 H13 4.6561 3.3929 1.5350 H 1 noname 0.0611 46 H14 3.5620 4.2342 3.5068 H 1 noname 0.1194 47 H15 2.0468 4.2342 2.6325 H 1 noname 0.1194 48 H16 6.3030 4.8312 0.9316 H 1 noname 0.0626 49 H17 2.2050 6.1072 0.7599 H 1 noname 0.0626 50 H18 7.0303 7.0572 0.1153 H 1 noname 0.0622 51 H19 2.9323 8.3332 -0.0563 H 1 noname 0.0622 52 H20 -5.4524 -6.5705 2.4008 H 1 noname 0.0241 53 H21 -4.8411 -5.0478 3.0909 H 1 noname 0.0241 54 H22 -6.3281 -5.0478 2.1126 H 1 noname 0.0241 55 H23 -4.9863 -7.1395 0.0323 H 1 noname 0.0241 56 H24 -6.1513 -5.8359 -0.3019 H 1 noname 0.0241 57 H25 -4.5617 -5.8359 -1.1029 H 1 noname 0.0241 58 H26 -4.5592 -3.1790 1.5274 H 1 noname 0.0241 59 H27 -3.6614 -3.5204 0.0289 H 1 noname 0.0241 60 H28 -5.4409 -3.5602 0.0289 H 1 noname 0.0241 61 H29 5.3450 8.8082 -0.3786 H 1 noname 0.0622 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 7 1 10 7 10 1 11 8 11 1 12 8 10 1 13 9 12 2 14 9 13 1 15 10 14 2 16 11 15 1 17 13 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 18 20 1 22 18 21 1 23 19 22 1 24 21 23 2 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 24 28 2 30 26 29 1 31 26 30 1 32 26 31 1 33 27 32 2 34 28 32 1 35 3 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 5 37 1 40 6 38 1 41 6 39 1 42 6 40 1 43 8 41 1 44 11 42 1 45 16 43 1 46 16 44 1 47 18 45 1 48 20 46 1 49 20 47 1 50 23 48 1 51 24 49 1 52 27 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1 57 30 55 1 58 30 56 1 59 30 57 1 60 31 58 1 61 31 59 1 62 31 60 1 63 32 61 1 @SUBSTRUCTURE 1 noname 1