@MOLECULE 101303565 67 68 1 SMALL USER_CHARGES @ATOM 1 S1 2.5384 5.0857 -3.5315 S 1 noname -0.0358 2 S2 -0.2677 4.9924 2.7740 S 1 noname -0.0487 3 O1 4.1425 4.7677 -1.0782 O.3 1 noname -0.1881 4 O2 2.0695 4.9079 -5.1454 O.3 1 noname -0.1470 5 O3 3.5472 6.3081 -3.4043 O.2 1 noname -0.1663 6 O4 1.2552 5.3618 -2.6342 O.2 1 noname -0.1663 7 O5 0.0708 6.1575 3.9505 O.3 1 noname -0.1488 8 O6 -0.4379 3.5721 3.4682 O.2 1 noname -0.1690 9 O7 -1.6125 5.3776 2.0182 O.2 1 noname -0.1690 10 C1 1.0594 -4.0662 -4.8583 C.3 1 noname -0.0533 11 C2 -0.1665 -4.8616 -4.4051 C.3 1 noname -0.0533 12 C3 1.1710 -2.7850 -4.0293 C.3 1 noname -0.0533 13 C4 -0.2782 -6.1427 -5.2340 C.3 1 noname -0.0533 14 C5 2.3969 -1.9896 -4.4825 C.3 1 noname -0.0530 15 C6 -1.5041 -6.9381 -4.7809 C.3 1 noname -0.0533 16 C7 -1.6158 -8.2193 -5.6098 C.3 1 noname -0.0533 17 C8 2.5086 -0.7085 -3.6536 C.3 1 noname -0.0492 18 C9 -2.8417 -9.0147 -5.1566 C.3 1 noname -0.0535 19 C10 3.7345 0.0870 -4.1067 C.3 1 noname 0.0064 20 C11 -2.9534 -10.2958 -5.9855 C.3 1 noname -0.0561 21 C12 3.8411 1.3095 -3.3157 C.2 1 noname -0.0374 22 C13 3.2155 2.4733 -3.7474 C.2 1 noname 0.0275 23 C14 -4.1793 -11.0913 -5.5324 C.3 1 noname -0.0654 24 C15 4.5681 1.3096 -2.1310 C.2 1 noname -0.0169 25 C16 3.3170 3.6372 -2.9943 C.2 1 noname 0.0548 26 C17 4.0440 3.6373 -1.8096 C.2 1 noname 0.0702 27 C18 4.6695 2.4735 -1.3780 C.2 1 noname 0.0001 28 C19 3.1265 4.8195 -0.1907 C.2 1 noname 0.0394 29 C20 3.0170 5.8989 0.6781 C.2 1 noname 0.0048 30 C21 2.1900 3.7933 -0.1458 C.2 1 noname 0.0048 31 C22 1.0343 4.9261 1.6368 C.2 1 noname 0.0191 32 C23 1.9709 5.9522 1.5919 C.2 1 noname 0.0352 33 C24 1.1439 3.8466 0.7679 C.2 1 noname 0.0352 34 H1 0.9563 -3.8090 -5.9125 H 1 noname 0.0266 35 H2 1.9563 -4.6694 -4.7174 H 1 noname 0.0266 36 H3 -1.0634 -4.2584 -4.5459 H 1 noname 0.0266 37 H4 -0.0635 -5.1187 -3.3509 H 1 noname 0.0266 38 H5 0.2741 -2.1818 -4.1702 H 1 noname 0.0266 39 H6 1.2741 -3.0422 -2.9751 H 1 noname 0.0266 40 H7 -0.3813 -5.8855 -6.2882 H 1 noname 0.0266 41 H8 0.6187 -6.7459 -5.0932 H 1 noname 0.0266 42 H9 2.2938 -1.7324 -5.5367 H 1 noname 0.0267 43 H10 3.2938 -2.5928 -4.3417 H 1 noname 0.0267 44 H11 -2.4010 -6.3349 -4.9217 H 1 noname 0.0266 45 H12 -1.4010 -7.1953 -3.7267 H 1 noname 0.0266 46 H13 1.6117 -0.1053 -3.7944 H 1 noname 0.0270 47 H14 2.6117 -0.9656 -2.5994 H 1 noname 0.0270 48 H15 -1.7189 -7.9621 -6.6640 H 1 noname 0.0266 49 H16 -0.7189 -8.8225 -5.4690 H 1 noname 0.0266 50 H17 -3.7386 -8.4115 -5.2974 H 1 noname 0.0266 51 H18 -2.7386 -9.2719 -4.1024 H 1 noname 0.0266 52 H19 3.6314 0.3441 -5.1609 H 1 noname 0.0316 53 H20 4.6314 -0.5162 -3.9659 H 1 noname 0.0316 54 H21 -3.0565 -10.0387 -7.0397 H 1 noname 0.0264 55 H22 -2.0565 -10.8990 -5.8447 H 1 noname 0.0264 56 H23 2.6820 2.4732 -4.6168 H 1 noname 0.0643 57 H24 -4.2588 -12.0040 -6.1229 H 1 noname 0.0230 58 H25 -5.0762 -10.4881 -5.6732 H 1 noname 0.0230 59 H26 -4.0762 -11.3484 -4.4782 H 1 noname 0.0230 60 H27 5.0271 0.4556 -1.8143 H 1 noname 0.0626 61 H28 5.2030 2.4736 -0.5086 H 1 noname 0.0650 62 H29 3.7042 6.6519 0.6452 H 1 noname 0.0650 63 H30 2.2704 3.0012 -0.7834 H 1 noname 0.0650 64 H31 1.8905 6.7444 2.2294 H 1 noname 0.0640 65 H32 0.4566 3.0936 0.8009 H 1 noname 0.0640 66 H33 1.9746 5.7921 -5.5573 H 1 noname 0.2388 67 H34 -0.7680 6.4823 4.3395 H 1 noname 0.2388 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 25 1 5 2 7 1 6 2 8 2 7 2 9 2 8 2 31 1 9 3 26 1 10 3 28 1 11 4 66 1 12 7 67 1 13 10 11 1 14 10 12 1 15 10 34 1 16 10 35 1 17 11 13 1 18 11 36 1 19 11 37 1 20 12 14 1 21 12 38 1 22 12 39 1 23 13 15 1 24 13 40 1 25 13 41 1 26 14 17 1 27 14 42 1 28 14 43 1 29 15 16 1 30 15 44 1 31 15 45 1 32 16 18 1 33 16 48 1 34 16 49 1 35 17 19 1 36 17 46 1 37 17 47 1 38 18 20 1 39 18 50 1 40 18 51 1 41 19 21 1 42 19 52 1 43 19 53 1 44 20 23 1 45 20 54 1 46 20 55 1 47 21 22 2 48 21 24 1 49 22 25 1 50 22 56 1 51 23 57 1 52 23 58 1 53 23 59 1 54 24 27 2 55 24 60 1 56 25 26 2 57 26 27 1 58 27 61 1 59 28 29 2 60 28 30 1 61 29 32 1 62 29 62 1 63 30 33 2 64 30 63 1 65 31 32 2 66 31 33 1 67 32 64 1 68 33 65 1 @SUBSTRUCTURE 1 noname 1