@MOLECULE 76963658 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3163 -2.7394 2.1868 Cl 1 noname -0.0744 2 S1 -0.9784 0.7175 -4.6613 S.3 1 noname -0.1304 3 S2 -3.6494 4.4058 -2.1027 S.3 1 noname -0.1335 4 O1 2.1572 -0.2863 -2.3851 O.3 1 noname -0.3790 5 O2 -0.9489 -1.5866 -1.5114 O.3 1 noname -0.3861 6 O3 -3.2828 -0.6912 -2.3922 O.2 1 noname -0.2821 7 O4 -0.7449 4.1648 -2.1919 O.2 1 noname -0.2812 8 O5 1.6471 2.0725 2.6143 O.3 1 noname -0.2629 9 O6 3.0290 -0.1735 3.5423 O.3 1 noname -0.2587 10 N1 -0.6222 1.7268 -2.0894 N.3 1 noname -0.0275 11 N2 0.8216 1.9111 -0.1996 N.3 1 noname -0.1063 12 N3 -3.3587 1.7399 -2.6046 N.3 1 noname -0.0449 13 C1 0.9676 -0.0038 -1.6389 C.3 1 noname 0.1498 14 C2 0.7311 1.5304 -1.5752 C.3 1 noname 0.1116 15 C3 -1.1763 0.5664 -2.8380 C.3 1 noname 0.1788 16 C4 -0.2855 -0.6280 -2.3370 C.3 1 noname 0.1267 17 C5 1.3231 -0.2982 -0.2433 C.2 1 noname -0.0381 18 C6 1.2686 0.8940 0.5283 C.2 1 noname 0.0201 19 C7 -2.6991 0.3974 -2.5840 C.2 1 noname 0.0648 20 C8 -1.2959 3.0548 -2.0277 C.2 1 noname 0.0710 21 C9 -2.7997 2.8212 -1.7244 C.3 1 noname 0.1448 22 C10 1.7030 3.0041 -0.0714 C.3 1 noname -0.0066 23 C11 1.8935 -1.5015 0.2769 C.2 1 noname -0.0191 24 C12 1.7802 0.9654 1.8532 C.2 1 noname 0.0272 25 C13 -2.9852 2.5449 -0.2070 C.3 1 noname -0.0280 26 C14 -4.4764 1.9840 -3.4289 C.3 1 noname -0.0037 27 C15 2.5017 -1.4023 1.5587 C.2 1 noname -0.0059 28 C16 2.4411 -0.2024 2.3273 C.2 1 noname 0.0527 29 C17 -1.6526 2.2936 -5.2790 C.3 1 noname -0.0159 30 C18 -5.4248 4.2424 -1.7051 C.3 1 noname -0.0160 31 C19 0.4380 1.9952 3.3550 C.3 1 noname 0.0425 32 C20 4.3762 0.2542 3.4062 C.3 1 noname 0.0425 33 H1 1.4668 2.0742 -2.1802 H 1 noname 0.0684 34 H2 0.0768 -1.2146 -3.1843 H 1 noname 0.0670 35 H3 2.0623 0.0631 -3.2958 H 1 noname 0.2116 36 H4 1.7720 3.2942 0.9771 H 1 noname 0.0398 37 H5 1.3283 3.8437 -0.6568 H 1 noname 0.0398 38 H6 2.6903 2.7193 -0.4352 H 1 noname 0.0398 39 H7 -1.2478 -1.1543 -0.6843 H 1 noname 0.2107 40 H8 1.8660 -2.3798 -0.2409 H 1 noname 0.0643 41 H9 -2.4921 1.6088 0.0548 H 1 noname 0.0263 42 H10 -4.0485 2.4717 0.0216 H 1 noname 0.0263 43 H11 -2.5454 3.3603 0.3672 H 1 noname 0.0263 44 H12 -5.2852 1.3069 -3.1542 H 1 noname 0.0399 45 H13 -4.8055 3.0149 -3.2988 H 1 noname 0.0399 46 H14 -4.2023 1.8188 -4.4709 H 1 noname 0.0399 47 H15 -1.5182 2.3478 -6.3593 H 1 noname 0.0344 48 H16 -2.7149 2.3523 -5.0417 H 1 noname 0.0344 49 H17 -1.1282 3.1236 -4.8055 H 1 noname 0.0344 50 H18 -5.9347 5.1798 -1.9275 H 1 noname 0.0344 51 H19 -5.8590 3.4417 -2.3038 H 1 noname 0.0344 52 H20 -5.5401 4.0083 -0.6468 H 1 noname 0.0344 53 H21 0.3306 2.8891 3.9694 H 1 noname 0.0535 54 H22 -0.4051 1.9231 2.6678 H 1 noname 0.0535 55 H23 0.4605 1.1141 3.9962 H 1 noname 0.0535 56 H24 4.8509 0.2775 4.3871 H 1 noname 0.0535 57 H25 4.3981 1.2521 2.9681 H 1 noname 0.0535 58 H26 4.9137 -0.4386 2.7588 H 1 noname 0.0535 @BOND 1 1 27 1 2 15 2 1 3 2 29 1 4 3 21 1 5 3 30 1 6 13 4 1 7 4 35 1 8 16 5 1 9 5 39 1 10 6 19 2 11 7 20 2 12 8 24 1 13 8 31 1 14 9 28 1 15 9 32 1 16 10 14 1 17 10 15 1 18 10 20 1 19 11 14 1 20 11 18 1 21 11 22 1 22 12 19 1 23 12 21 1 24 12 26 1 25 13 14 1 26 13 16 1 27 13 17 1 28 14 33 1 29 15 16 1 30 15 19 1 31 16 34 1 32 17 18 1 33 17 23 2 34 18 24 2 35 20 21 1 36 21 25 1 37 22 36 1 38 22 37 1 39 22 38 1 40 23 27 1 41 23 40 1 42 24 28 1 43 25 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 49 27 28 2 50 29 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1