@MOLECULE DB07323 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 3.7555 2.9420 0.0401 S 1 noname -0.0968 2 O1 3.2743 2.8804 -1.4930 O.2 1 noname -0.1949 3 O2 5.3408 2.6702 0.0968 O.2 1 noname -0.1949 4 N1 2.8585 1.7842 0.9141 N.3 1 noname 0.0872 5 C1 3.3706 4.5353 0.6735 C.2 1 noname 0.0184 6 C2 3.1225 0.5346 0.6030 C.2 1 noname 0.0179 7 C3 3.9263 5.6491 -0.0372 C.2 1 noname 0.0444 8 C4 2.5438 4.6786 1.8449 C.2 1 noname 0.0321 9 C5 4.2664 -0.1285 1.1480 C.2 1 noname -0.0015 10 C6 2.2536 0.0080 -0.3782 C.2 1 noname -0.0405 11 C7 3.5032 6.9326 0.3574 C.2 1 noname 0.0193 12 C8 4.9305 5.5785 -1.0111 C.2 1 noname -0.0295 13 C9 2.2655 5.9960 2.2919 C.2 1 noname 0.0090 14 C10 4.5345 -1.4261 0.6217 C.2 1 noname -0.0047 15 C11 5.0901 0.5025 2.1443 C.2 1 noname 0.0873 16 C12 2.5495 -1.2570 -0.8935 C.2 1 noname -0.0380 17 C13 2.7542 7.0901 1.5290 C.2 1 noname 0.0522 18 C14 6.0355 6.3240 -1.1678 C.2 1 noname -0.0603 19 C15 3.6785 -1.9567 -0.4121 C.2 1 noname -0.0584 20 C16 5.7007 -2.2519 1.0782 C.3 1 noname 0.0184 21 O3 4.6392 1.3319 2.9646 O.2 1 noname -0.2582 22 O4 6.4163 0.2643 2.2661 O.3 1 noname -0.2180 23 F1 2.7194 8.3011 1.9537 F 1 noname -0.1617 24 C17 6.5996 7.4075 -0.3589 C.3 1 noname 0.0161 25 C18 3.9916 -3.2372 -1.1098 C.3 1 noname 0.0040 26 C19 6.4460 -2.7607 -0.1777 C.3 1 noname -0.0489 27 N2 5.8299 8.6344 -0.0696 N.3 1 noname -0.3056 28 C20 5.4866 -3.6975 -0.9756 C.3 1 noname -0.0489 29 C21 6.6374 9.5338 0.7528 C.3 1 noname -0.0133 30 C22 5.4843 9.3001 -1.3246 C.3 1 noname -0.0133 31 H1 2.1528 1.8401 1.6344 H 1 noname 0.1506 32 H2 2.1410 3.8167 2.3768 H 1 noname 0.0640 33 H3 1.3815 0.5610 -0.7270 H 1 noname 0.0640 34 H4 3.7558 7.8053 -0.2447 H 1 noname 0.0660 35 H5 4.8357 4.8112 -1.7794 H 1 noname 0.0626 36 H6 1.6888 6.1638 3.2015 H 1 noname 0.0653 37 H7 1.9084 -1.6919 -1.6604 H 1 noname 0.0626 38 H8 6.5449 6.0057 -2.0774 H 1 noname 0.0589 39 H9 6.3718 -1.5763 1.6086 H 1 noname 0.0316 40 H10 5.2858 -3.1204 1.5897 H 1 noname 0.0316 41 H11 6.6498 0.2224 3.1963 H 1 noname 0.2216 42 H12 6.7576 6.9513 0.6184 H 1 noname 0.0474 43 H13 7.4522 7.7550 -0.9424 H 1 noname 0.0474 44 H14 3.3859 -3.9861 -0.5997 H 1 noname 0.0316 45 H15 3.8221 -3.0261 -2.1657 H 1 noname 0.0316 46 H16 6.6397 -1.8901 -0.8044 H 1 noname 0.0270 47 H17 7.2753 -3.3744 0.1740 H 1 noname 0.0270 48 H18 5.4518 -4.6226 -0.4002 H 1 noname 0.0270 49 H19 5.8780 -3.7028 -1.9929 H 1 noname 0.0270 50 H20 6.4518 9.3271 1.8069 H 1 noname 0.0394 51 H21 7.6934 9.3778 0.5324 H 1 noname 0.0394 52 H22 6.3690 10.5670 0.5324 H 1 noname 0.0394 53 H23 5.2742 8.5506 -2.0876 H 1 noname 0.0394 54 H24 4.6025 9.9230 -1.1746 H 1 noname 0.0394 55 H25 6.3186 9.9230 -1.6471 H 1 noname 0.0394 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 11 17 2 17 12 18 2 18 13 17 1 19 14 19 2 20 14 20 1 21 15 21 2 22 15 22 1 23 16 19 1 24 17 23 1 25 18 24 1 26 19 25 1 27 20 26 1 28 24 27 1 29 25 28 1 30 26 28 1 31 27 29 1 32 27 30 1 33 4 31 1 34 8 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 16 37 1 40 18 38 1 41 20 39 1 42 20 40 1 43 22 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 29 52 1 55 30 53 1 56 30 54 1 57 30 55 1 @SUBSTRUCTURE 1 noname 1