@MOLECULE DB02621 60 62 1 SMALL USER_CHARGES @ATOM 1 S1 2.9563 -1.6850 4.4523 S.3 1 noname -0.0446 2 C1 3.2750 -1.9288 2.7705 C.2 1 noname 0.0318 3 C2 1.5948 -0.4571 4.3163 C.3 1 noname 0.0294 4 O1 4.0785 -2.8296 2.2364 O.3 1 noname -0.2502 5 N1 2.5719 -1.0563 2.1481 N.2 1 noname -0.2061 6 C3 1.7495 -0.1087 2.8051 C.3 1 noname 0.1166 7 C4 2.2152 1.3664 2.5326 C.3 1 noname 0.1917 8 O2 3.2431 1.8260 3.4870 O.3 1 noname -0.3444 9 O3 2.8612 1.4413 1.2635 O.3 1 noname -0.3636 10 C5 0.9799 2.2836 2.2502 C.3 1 noname 0.0306 11 C6 3.1054 3.0819 4.2382 C.3 1 noname 0.0636 12 C7 0.9688 3.5289 3.1573 C.3 1 noname 0.0753 13 C8 2.5234 2.8767 5.6882 C.3 1 noname -0.0259 14 C9 2.3684 4.1511 3.3651 C.3 1 noname 0.0007 15 O4 -0.1503 4.3951 3.1284 O.3 1 noname -0.2071 16 C10 2.2879 4.2172 6.4484 C.3 1 noname -0.0447 17 C11 -0.7176 4.1199 4.4079 C.2 1 noname 0.0946 18 C12 1.4788 4.0389 7.7415 C.3 1 noname -0.0257 19 O5 -0.9443 2.9820 4.8729 O.2 1 noname -0.2608 20 C13 -0.9820 5.3463 5.0660 C.2 1 noname 0.0533 21 C14 0.5192 5.0732 8.0502 C.2 1 noname -0.0763 22 C15 0.7751 2.6805 7.7197 C.3 1 noname -0.0590 23 C16 -2.0156 5.3952 5.8957 C.2 1 noname -0.0219 24 C17 -0.2980 4.8674 9.0882 C.2 1 noname -0.0718 25 C18 -2.2894 6.5983 6.6015 C.3 1 noname -0.0283 26 C19 -2.8478 4.2468 6.0787 C.3 1 noname -0.0434 27 C20 -1.2074 5.7545 9.5510 C.2 1 noname -0.0725 28 C21 -3.0425 6.1452 7.8374 C.3 1 noname -0.0310 29 C22 -2.3303 6.3169 9.0747 C.2 1 noname -0.0780 30 H1 0.6216 -0.9343 4.4313 H 1 noname 0.0409 31 H2 1.8262 0.4504 4.8739 H 1 noname 0.0409 32 H3 4.5171 -3.3213 2.9346 H 1 noname 0.2204 33 H4 0.7893 -0.2605 2.3122 H 1 noname 0.0618 34 H5 3.0277 0.5542 0.9363 H 1 noname 0.2136 35 H6 1.0958 2.6551 1.2321 H 1 noname 0.0349 36 H7 0.0963 1.7063 2.5225 H 1 noname 0.0349 37 H8 4.1300 3.4218 4.3894 H 1 noname 0.0605 38 H9 0.5815 3.2063 4.1237 H 1 noname 0.0612 39 H10 1.5369 2.4313 5.5597 H 1 noname 0.0293 40 H11 3.2913 2.3469 6.2520 H 1 noname 0.0293 41 H12 2.2483 5.0559 3.9610 H 1 noname 0.0320 42 H13 2.8617 4.1994 2.3944 H 1 noname 0.0320 43 H14 3.2712 4.5687 6.7609 H 1 noname 0.0273 44 H15 1.6704 4.8346 5.7959 H 1 noname 0.0273 45 H16 2.1798 4.1586 8.5676 H 1 noname 0.0343 46 H17 -0.3904 6.2522 4.9339 H 1 noname 0.0685 47 H18 0.4118 6.0082 7.5004 H 1 noname 0.0578 48 H19 0.6013 2.3449 8.7420 H 1 noname 0.0236 49 H20 -0.1789 2.7738 7.2007 H 1 noname 0.0236 50 H21 1.4017 1.9551 7.2007 H 1 noname 0.0236 51 H22 -0.2167 3.9055 9.5944 H 1 noname 0.0619 52 H23 -1.3280 7.0114 6.9068 H 1 noname 0.0315 53 H24 -2.9611 7.1860 5.9758 H 1 noname 0.0315 54 H25 -2.9821 4.0615 7.1444 H 1 noname 0.0276 55 H26 -3.8185 4.4240 5.6156 H 1 noname 0.0276 56 H27 -2.3772 3.3795 5.6156 H 1 noname 0.0276 57 H28 -0.9785 6.1028 10.5582 H 1 noname 0.0619 58 H29 -3.9123 6.7956 7.9292 H 1 noname 0.0313 59 H30 -3.1753 5.0673 7.7447 H 1 noname 0.0313 60 H31 -2.7250 7.0223 9.8060 H 1 noname 0.0575 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 6 5 1 7 6 7 1 8 7 8 1 9 7 9 1 10 7 10 1 11 11 8 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 22 1 24 20 23 2 25 21 24 2 26 23 25 1 27 23 26 1 28 24 27 1 29 25 28 1 30 27 29 2 31 28 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 6 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 16 43 1 46 16 44 1 47 18 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 28 59 1 62 29 60 1 @SUBSTRUCTURE 1 noname 1