@MOLECULE DB01129 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 3.3355 1.3067 0.0138 S.2 1 noname 0.1665 2 O1 3.7901 2.8142 0.3294 O.2 1 noname -0.2884 3 C1 1.5827 1.2589 -0.1000 C.2 1 noname -0.0038 4 C2 3.8368 0.2528 1.4454 C.3 1 noname 0.0567 5 N1 0.8877 0.1304 -0.3366 N.2 1 noname -0.1998 6 N2 0.7895 2.3391 0.0091 N.3 1 noname -0.0068 7 C3 5.2838 0.2942 1.5316 C.2 1 noname 0.0075 8 C4 -0.3989 0.4982 -0.3791 C.2 1 noname 0.0157 9 C5 -0.4605 1.8846 -0.1263 C.2 1 noname -0.0431 10 N3 5.8595 0.7521 2.7033 N.2 1 noname -0.2632 11 C6 6.0730 -0.1451 0.4314 C.2 1 noname 0.0113 12 C7 -1.5690 -0.2858 -0.6030 C.2 1 noname -0.0100 13 C8 -1.7034 2.5797 -0.0204 C.2 1 noname -0.0326 14 C9 7.2287 0.8141 2.8775 C.2 1 noname -0.0042 15 C10 7.4886 -0.0830 0.5814 C.2 1 noname 0.0120 16 C11 5.4585 -0.6380 -0.7978 C.3 1 noname 0.0203 17 C12 -2.8186 0.4022 -0.5248 C.2 1 noname -0.0439 18 C13 -2.8844 1.8035 -0.2256 C.2 1 noname -0.0475 19 C14 8.0706 0.3904 1.7996 C.2 1 noname 0.0011 20 O2 8.2872 -0.4742 -0.4343 O.3 1 noname -0.2729 21 C15 8.5636 0.6371 -1.2740 C.3 1 noname 0.0556 22 C16 9.4687 0.1938 -2.4252 C.3 1 noname -0.0055 23 C17 9.7666 1.3911 -3.3299 C.3 1 noname 0.0485 24 O3 10.6066 0.9797 -4.3983 O.3 1 noname -0.3844 25 C18 10.8831 2.0910 -5.2380 C.3 1 noname 0.0356 26 H1 3.5204 0.7001 2.3877 H 1 noname 0.0417 27 H2 3.6315 -0.7989 1.2453 H 1 noname 0.0417 28 H3 1.0742 3.2961 0.1616 H 1 noname 0.1544 29 H4 -1.5113 -1.3520 -0.8218 H 1 noname 0.0645 30 H5 -1.7483 3.6452 0.2049 H 1 noname 0.0643 31 H6 7.6272 1.1810 3.8234 H 1 noname 0.0840 32 H7 5.4607 -1.7280 -0.7933 H 1 noname 0.0281 33 H8 4.4319 -0.2771 -0.8608 H 1 noname 0.0281 34 H9 6.0240 -0.2771 -1.6568 H 1 noname 0.0281 35 H10 -3.7405 -0.1533 -0.6968 H 1 noname 0.0623 36 H11 -3.8565 2.2910 -0.1524 H 1 noname 0.0623 37 H12 9.1547 0.4283 1.9063 H 1 noname 0.0666 38 H13 7.6017 0.9303 -1.6945 H 1 noname 0.0572 39 H14 9.1239 1.3374 -0.6545 H 1 noname 0.0572 40 H15 10.4171 -0.1088 -1.9812 H 1 noname 0.0314 41 H16 8.8949 -0.5159 -3.0212 H 1 noname 0.0314 42 H17 8.8323 1.7017 -3.7976 H 1 noname 0.0567 43 H18 10.3545 2.1088 -2.7576 H 1 noname 0.0567 44 H19 11.1006 2.9650 -4.6241 H 1 noname 0.0529 45 H20 11.7441 1.8656 -5.8672 H 1 noname 0.0529 46 H21 10.0168 2.2953 -5.8672 H 1 noname 0.0529 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 9 2 13 9 13 1 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 2 18 13 18 2 19 14 19 2 20 15 20 1 21 15 19 1 22 17 18 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 4 26 1 29 4 27 1 30 6 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @SUBSTRUCTURE 1 noname 1