@MOLECULE DB02595 65 66 1 SMALL USER_CHARGES @ATOM 1 S1 12.2654 4.5116 -1.7379 S 1 noname 0.0213 2 O1 13.2176 4.2028 -0.5026 O.2 1 noname -0.1286 3 O2 12.5291 3.4473 -2.8894 O.2 1 noname -0.1286 4 O3 10.6522 4.4179 -1.2429 O.3 1 noname -0.1012 5 O4 12.5861 6.0647 -2.3221 O.3 1 noname -0.1167 6 C1 10.1160 5.7295 -1.1240 C.3 1 noname 0.1397 7 C2 10.2291 6.3904 -2.5462 C.3 1 noname 0.1122 8 C3 8.6699 5.5817 -0.5811 C.3 1 noname 0.1145 9 O5 11.4154 7.1557 -2.5999 O.3 1 noname -0.3877 10 C4 9.0536 7.3094 -2.9720 C.3 1 noname 0.1319 11 O6 7.7953 5.4835 -1.7374 O.3 1 noname -0.3416 12 C5 8.3567 6.6545 0.5072 C.3 1 noname 0.0723 13 N1 9.0531 7.5750 -4.4130 N.2 1 noname -0.2250 14 C6 7.6969 6.6540 -2.6193 C.3 1 noname 0.1832 15 O7 7.0267 6.4813 0.9736 O.3 1 noname -0.3934 16 C7 9.1513 8.7721 -4.8407 C.2 1 noname 0.0189 17 O8 6.7623 7.6430 -2.1480 O.3 1 noname -0.3451 18 O9 9.2535 9.7722 -3.9852 O.3 1 noname -0.2660 19 C8 9.1508 9.0313 -6.2470 C.3 1 noname -0.0002 20 C9 5.4904 6.9942 -1.8730 C.3 1 noname 0.0805 21 C10 4.7256 6.4232 -3.0738 C.3 1 noname 0.0575 22 C11 4.4080 7.8781 -1.2635 C.3 1 noname 0.0025 23 N2 3.5013 5.9612 -2.4143 N.3 1 noname -0.2959 24 C12 5.4857 5.2211 -3.6378 C.3 1 noname 0.0611 25 C13 3.1413 7.0583 -1.5155 C.3 1 noname 0.1076 26 O10 4.7777 4.6925 -4.7495 O.3 1 noname -0.3945 27 C14 2.1560 7.8839 -2.1420 C.2 1 noname 0.1186 28 O11 0.9757 7.3819 -2.4538 O.3 1 noname -0.2270 29 N3 2.4176 9.1050 -2.3993 N.2 1 noname 0.2067 30 C15 1.4702 9.8989 -3.0017 C.3 1 noname 0.0437 31 C16 2.0343 11.3077 -3.1964 C.3 1 noname 0.1292 32 S2 0.7941 12.3469 -3.9850 S 1 noname 0.0288 33 O12 1.2881 13.8582 -3.9801 O.2 1 noname -0.1594 34 O13 0.5751 11.8657 -5.4845 O.2 1 noname -0.1594 35 O14 -0.6627 12.2277 -3.1367 O.3 1 noname -0.1444 36 H1 12.7101 6.6651 -1.5834 H 1 noname 0.2408 37 H2 10.6927 6.3071 -0.4016 H 1 noname 0.0680 38 H3 10.3089 5.5909 -3.2827 H 1 noname 0.0654 39 H4 8.4539 4.6433 -0.0704 H 1 noname 0.0657 40 H5 11.7130 7.3477 -1.7076 H 1 noname 0.2106 41 H6 9.1876 8.2745 -2.4834 H 1 noname 0.0634 42 H7 8.9894 6.4602 1.3732 H 1 noname 0.0591 43 H8 8.3667 7.6365 0.0343 H 1 noname 0.0591 44 H9 7.2331 6.2318 -3.5107 H 1 noname 0.0946 45 H10 7.0218 6.4806 1.9336 H 1 noname 0.2101 46 H11 9.2187 9.4311 -3.0885 H 1 noname 0.2195 47 H12 9.1506 8.0865 -6.7905 H 1 noname 0.0317 48 H13 8.2607 9.6024 -6.5108 H 1 noname 0.0317 49 H14 10.0407 9.6024 -6.5115 H 1 noname 0.0317 50 H15 5.9331 6.2541 -1.2063 H 1 noname 0.0622 51 H16 4.5353 7.1150 -3.8943 H 1 noname 0.0516 52 H17 4.5750 7.9295 -0.1876 H 1 noname 0.0316 53 H18 4.3457 8.7948 -1.8498 H 1 noname 0.0316 54 H19 3.0160 5.0857 -2.5486 H 1 noname 0.1235 55 H20 6.4333 5.5793 -4.0402 H 1 noname 0.0580 56 H21 5.4764 4.4324 -2.8854 H 1 noname 0.0580 57 H22 2.6835 6.6671 -0.6070 H 1 noname 0.0600 58 H23 4.7991 3.7333 -4.7158 H 1 noname 0.2100 59 H24 0.4928 7.1765 -1.6499 H 1 noname 0.2237 60 H25 3.3371 9.4299 -2.1369 H 1 noname 0.2892 61 H26 1.3107 9.4501 -3.9821 H 1 noname 0.0926 62 H27 0.6501 9.9491 -2.2854 H 1 noname 0.0926 63 H28 2.2122 11.6613 -2.1809 H 1 noname 0.0550 64 H29 2.8727 11.1622 -3.8776 H 1 noname 0.0550 65 H30 -0.4858 12.2422 -2.1932 H 1 noname 0.2384 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 6 4 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 14 1 14 11 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 16 18 1 19 16 19 1 20 20 17 1 21 20 21 1 22 20 22 1 23 21 23 1 24 21 24 1 25 22 25 1 26 23 25 1 27 24 26 1 28 25 27 1 29 27 28 1 30 27 29 2 31 29 30 1 32 30 31 1 33 31 32 1 34 32 33 2 35 32 34 2 36 32 35 1 37 5 36 1 38 6 37 1 39 7 38 1 40 8 39 1 41 9 40 1 42 10 41 1 43 12 42 1 44 12 43 1 45 14 44 1 46 15 45 1 47 18 46 1 48 19 47 1 49 19 48 1 50 19 49 1 51 20 50 1 52 21 51 1 53 22 52 1 54 22 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 25 57 1 59 26 58 1 60 28 59 1 61 29 60 1 62 30 61 1 63 30 62 1 64 31 63 1 65 31 64 1 66 35 65 1 @SUBSTRUCTURE 1 noname 1