@MOLECULE 72941483 51 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.2475 -0.4995 4.0038 Cl 1 noname -0.0744 2 S1 -1.9660 0.8986 -0.3527 S.3 1 noname -0.0413 3 S2 -1.4688 1.9449 -2.0943 S.3 1 noname -0.0464 4 S3 -2.7949 1.1501 -3.5118 S.3 1 noname -0.0613 5 O1 1.5588 -2.2274 0.5287 O.3 1 noname -0.3790 6 O2 -0.2841 0.4614 1.9412 O.3 1 noname -0.3861 7 O3 -2.8256 -2.1209 0.3728 O.2 1 noname -0.2826 8 O4 0.5654 -0.3516 -3.6616 O.2 1 noname -0.2855 9 O5 5.5566 0.1403 -1.0722 O.3 1 noname -0.2629 10 O6 6.6861 -0.2557 1.4615 O.3 1 noname -0.2587 11 N1 0.1286 -0.8627 -1.3191 N.3 1 noname -0.0311 12 N2 2.6193 -0.2014 -1.1966 N.3 1 noname -0.1063 13 N3 -1.9532 -2.3901 -1.8686 N.3 1 noname -0.0520 14 C1 1.2770 -0.8162 0.5941 C.3 1 noname 0.1499 15 C2 1.2636 -0.1309 -0.7842 C.3 1 noname 0.1115 16 C3 -0.9623 -0.6414 -0.2934 C.3 1 noname 0.1894 17 C4 -0.1768 -0.6736 1.0876 C.3 1 noname 0.1276 18 C5 2.5523 -0.2896 1.1004 C.2 1 noname -0.0381 19 C6 3.3669 -0.1183 -0.0564 C.2 1 noname 0.0201 20 C7 -2.0111 -1.7677 -0.5072 C.2 1 noname 0.0621 21 C8 -0.1675 -0.8471 -2.7785 C.2 1 noname 0.0650 22 C9 -1.5307 -1.5439 -3.0276 C.3 1 noname 0.1005 23 C10 2.8558 -1.4416 -1.8243 C.3 1 noname -0.0066 24 C11 3.0877 -0.3591 2.4188 C.2 1 noname -0.0191 25 C12 4.7868 -0.0584 0.0189 C.2 1 noname 0.0272 26 C13 -2.7142 -0.6745 -3.5229 C.3 1 noname 0.0291 27 C14 -2.2902 -3.7466 -2.0539 C.3 1 noname -0.0048 28 C15 4.5105 -0.3515 2.4935 C.2 1 noname -0.0059 29 C16 5.3438 -0.2216 1.3208 C.2 1 noname 0.0527 30 C17 5.7603 1.5329 -1.2606 C.3 1 noname 0.0425 31 C18 7.1396 -1.5968 1.3515 C.3 1 noname 0.0425 32 H1 1.0180 0.9379 -0.7625 H 1 noname 0.0684 33 H2 -0.4522 -1.5386 1.6947 H 1 noname 0.0670 34 H3 -1.3626 -2.2364 -3.8587 H 1 noname 0.0577 35 H4 1.5532 -2.6040 1.4335 H 1 noname 0.2116 36 H5 3.8973 -1.4957 -2.1412 H 1 noname 0.0398 37 H6 2.2059 -1.5384 -2.6941 H 1 noname 0.0398 38 H7 2.6469 -2.2494 -1.1230 H 1 noname 0.0398 39 H8 -1.2090 0.5493 2.2531 H 1 noname 0.2107 40 H9 2.4961 -0.4104 3.2481 H 1 noname 0.0643 41 H10 -3.6497 -1.0819 -3.1394 H 1 noname 0.0411 42 H11 -2.7596 -0.8827 -4.5919 H 1 noname 0.0411 43 H12 -3.1292 -3.8213 -2.7456 H 1 noname 0.0399 44 H13 -2.5688 -4.1859 -1.0960 H 1 noname 0.0399 45 H14 -1.4331 -4.2813 -2.4632 H 1 noname 0.0399 46 H15 6.3818 1.6933 -2.1416 H 1 noname 0.0535 47 H16 4.7979 2.0253 -1.4003 H 1 noname 0.0535 48 H17 6.2576 1.9491 -0.3845 H 1 noname 0.0535 49 H18 8.2233 -1.6243 1.4651 H 1 noname 0.0535 50 H19 6.6771 -2.2019 2.1312 H 1 noname 0.0535 51 H20 6.8667 -1.9936 0.3737 H 1 noname 0.0535 @BOND 1 1 28 1 2 2 3 1 3 2 16 1 4 3 4 1 5 4 26 1 6 5 14 1 7 5 35 1 8 6 17 1 9 6 39 1 10 7 20 2 11 8 21 2 12 9 25 1 13 9 30 1 14 10 29 1 15 10 31 1 16 11 15 1 17 11 16 1 18 11 21 1 19 12 15 1 20 12 19 1 21 12 23 1 22 13 20 1 23 13 22 1 24 13 27 1 25 14 15 1 26 14 17 1 27 14 18 1 28 15 32 1 29 16 17 1 30 16 20 1 31 17 33 1 32 18 19 1 33 18 24 2 34 19 25 2 35 21 22 1 36 22 26 1 37 22 34 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 28 1 42 24 40 1 43 25 29 1 44 26 41 1 45 26 42 1 46 27 43 1 47 27 44 1 48 27 45 1 49 28 29 2 50 30 46 1 51 30 47 1 52 30 48 1 53 31 49 1 54 31 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1