@MOLECULE 76959486 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 0.0094 0.3212 5.7571 S.3 1 noname 0.5646 2 O1 -0.8028 -1.8971 2.5302 O.3 1 noname -0.2021 3 O2 1.1119 -2.8162 1.7805 O.2 1 noname -0.2511 4 C1 -1.7245 -2.6709 -0.3909 C.3 1 noname -0.0251 5 C2 -2.2644 -2.1773 -1.7992 C.3 1 noname -0.0493 6 C3 -1.6981 -4.2388 -0.2572 C.3 1 noname -0.0493 7 C4 -0.3726 -1.9643 0.0508 C.3 1 noname 0.0729 8 C5 -2.9482 -3.2082 -2.7456 C.3 1 noname -0.0530 9 C6 -1.3463 -4.9997 -1.5706 C.3 1 noname -0.0530 10 C7 -2.2410 -4.5952 -2.7805 C.3 1 noname -0.0533 11 C8 -0.3225 -0.4563 -0.1379 C.2 1 noname -0.0493 12 C9 0.0253 -2.2535 1.5253 C.2 1 noname 0.1450 13 C10 -1.4915 0.3802 0.0476 C.2 1 noname -0.0536 14 C11 0.9247 0.1536 -0.5337 C.2 1 noname -0.0536 15 C12 -0.2702 -1.5525 3.8006 C.3 1 noname 0.0852 16 C13 -1.4370 1.7756 -0.2216 C.2 1 noname -0.0596 17 C14 0.9934 1.5562 -0.7853 C.2 1 noname -0.0596 18 C15 -0.1946 2.3300 -0.6365 C.2 1 noname -0.0614 19 C16 -0.6658 -0.1156 4.1467 C.3 1 noname -0.0071 20 C17 -0.4560 2.0116 6.1643 C.3 1 noname -0.0421 21 C18 1.8038 0.1873 5.7118 C.3 1 noname -0.0421 22 H1 -2.4687 -2.3370 0.3321 H 1 noname 0.0314 23 H2 -2.9248 -1.3221 -1.6557 H 1 noname 0.0270 24 H3 -1.3685 -1.8696 -2.3384 H 1 noname 0.0270 25 H4 -2.6601 -4.5876 0.1182 H 1 noname 0.0270 26 H5 -0.9931 -4.5225 0.5241 H 1 noname 0.0270 27 H6 0.4082 -2.4472 -0.5606 H 1 noname 0.0462 28 H7 -3.9892 -3.3384 -2.4497 H 1 noname 0.0266 29 H8 -3.0051 -2.7993 -3.7545 H 1 noname 0.0266 30 H9 -1.4277 -6.0734 -1.4014 H 1 noname 0.0266 31 H10 -0.3283 -4.7098 -1.8306 H 1 noname 0.0266 32 H11 -2.9801 -5.3754 -2.9627 H 1 noname 0.0266 33 H12 -1.5672 -4.6013 -3.6373 H 1 noname 0.0266 34 H13 -2.3631 -0.0365 0.3749 H 1 noname 0.0625 35 H14 1.7612 -0.4214 -0.6341 H 1 noname 0.0625 36 H15 -0.6661 -2.2305 4.5566 H 1 noname 0.0613 37 H16 0.8165 -1.6336 3.7732 H 1 noname 0.0613 38 H17 -2.2653 2.3621 -0.1201 H 1 noname 0.0622 39 H18 1.8710 1.9946 -1.0649 H 1 noname 0.0622 40 H19 -0.1515 3.3292 -0.8370 H 1 noname 0.0622 41 H20 -1.7524 -0.0346 4.1742 H 1 noname 0.0692 42 H21 -0.2698 0.5624 3.3907 H 1 noname 0.0692 43 H22 2.2126 0.4518 6.6870 H 1 noname 0.0632 44 H23 2.0856 -0.8364 5.4652 H 1 noname 0.0632 45 H24 -0.0472 2.2762 7.1395 H 1 noname 0.0632 46 H25 -1.5427 2.0927 6.1917 H 1 noname 0.0632 47 H26 -0.0601 2.6897 5.4083 H 1 noname 0.0632 48 H27 2.1998 0.8653 4.9557 H 1 noname 0.0632 @BOND 1 1 19 1 2 1 20 1 3 1 21 1 4 2 12 1 5 2 15 1 6 3 12 2 7 4 5 1 8 4 6 1 9 4 7 1 10 4 22 1 11 5 8 1 12 5 23 1 13 5 24 1 14 6 9 1 15 6 25 1 16 6 26 1 17 7 11 1 18 7 12 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 10 1 24 9 30 1 25 9 31 1 26 10 32 1 27 10 33 1 28 11 13 2 29 11 14 1 30 13 16 1 31 13 34 1 32 14 17 2 33 14 35 1 34 15 19 1 35 15 36 1 36 15 37 1 37 16 18 2 38 16 38 1 39 17 18 1 40 17 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 43 1 48 21 44 1 49 21 48 1 @SUBSTRUCTURE 1 noname 1