@MOLECULE 76969392 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.5815 -2.0355 -5.0417 Cl 1 noname -0.0821 2 S1 -1.1383 -1.6053 -0.0207 S 1 noname -0.1139 3 O1 -1.8336 -2.9719 0.4160 O.2 1 noname -0.1967 4 O2 -2.2613 -0.7427 -0.7835 O.2 1 noname -0.1967 5 O3 1.8178 -2.5924 0.6954 O.3 1 noname -0.2624 6 N1 -1.1588 -0.5472 5.2530 N.3 1 noname -0.2992 7 N2 -0.6539 -0.6865 1.4035 N.3 1 noname 0.0013 8 N3 3.2676 -2.7026 -3.8567 N.3 1 noname -0.1396 9 C1 -0.4609 -0.5134 3.9299 C.3 1 noname 0.0235 10 C2 -0.1572 0.9806 3.7404 C.3 1 noname -0.0350 11 C3 0.2230 1.4701 5.1327 C.3 1 noname -0.0389 12 C4 -0.5080 0.5085 6.0722 C.3 1 noname -0.0014 13 C5 -1.2822 -1.0258 2.7075 C.3 1 noname 0.0291 14 C6 -1.1574 -1.8676 5.9514 C.3 1 noname -0.0043 15 C7 -2.1748 -2.0758 7.0965 C.3 1 noname -0.0524 16 C8 0.2583 -1.9253 -1.0806 C.2 1 noname 0.0162 17 C9 1.5556 -2.3017 -0.6194 C.2 1 noname 0.0671 18 C10 0.0051 -1.8378 -2.4623 C.2 1 noname 0.0492 19 C11 2.5640 -2.5200 -1.5953 C.2 1 noname -0.0084 20 C12 1.0067 -2.0886 -3.4104 C.2 1 noname -0.0147 21 C13 2.3012 -2.4359 -2.9666 C.2 1 noname 0.0347 22 C14 2.3717 -1.5054 1.4456 C.3 1 noname 0.0424 23 H1 0.4896 -1.0699 3.9366 H 1 noname 0.0480 24 H2 -1.0587 1.4953 3.4080 H 1 noname 0.0283 25 H3 0.6207 1.1645 2.9994 H 1 noname 0.0283 26 H4 -0.1578 2.4808 5.2791 H 1 noname 0.0280 27 H5 1.2991 1.3670 5.2727 H 1 noname 0.0280 28 H6 -1.2677 1.0544 6.6316 H 1 noname 0.0430 29 H7 0.1967 0.0831 6.7867 H 1 noname 0.0430 30 H8 -2.2886 -0.6086 2.7454 H 1 noname 0.0458 31 H9 -1.4291 -2.1033 2.7818 H 1 noname 0.0458 32 H10 -1.2672 -2.6666 5.2181 H 1 noname 0.0427 33 H11 -0.1677 -1.9815 6.3937 H 1 noname 0.0427 34 H12 -0.7685 0.3123 1.2198 H 1 noname 0.1443 35 H13 -2.0579 -3.0781 7.5087 H 1 noname 0.0243 36 H14 -3.1869 -1.9580 6.7092 H 1 noname 0.0243 37 H15 -1.9971 -1.3381 7.8790 H 1 noname 0.0243 38 H16 -0.9312 -1.6034 -2.7726 H 1 noname 0.0656 39 H17 3.5089 -2.7813 -1.3003 H 1 noname 0.0667 40 H18 4.0837 -2.9366 -3.3874 H 1 noname 0.1243 41 H19 2.9938 -3.4443 -4.4187 H 1 noname 0.1243 42 H20 2.5467 -1.8249 2.4730 H 1 noname 0.0535 43 H21 1.6747 -0.6673 1.4395 H 1 noname 0.0535 44 H22 3.3151 -1.1967 0.9954 H 1 noname 0.0535 @BOND 1 1 20 1 2 2 3 2 3 2 4 2 4 2 7 1 5 2 16 1 6 5 17 1 7 5 22 1 8 6 9 1 9 6 12 1 10 6 14 1 11 7 13 1 12 7 34 1 13 8 21 1 14 8 40 1 15 8 41 1 16 9 10 1 17 9 13 1 18 9 23 1 19 10 11 1 20 10 24 1 21 10 25 1 22 11 12 1 23 11 26 1 24 11 27 1 25 12 28 1 26 12 29 1 27 13 30 1 28 13 31 1 29 14 15 1 30 14 32 1 31 14 33 1 32 15 35 1 33 15 36 1 34 15 37 1 35 16 17 2 36 16 18 1 37 17 19 1 38 18 20 2 39 18 38 1 40 19 21 2 41 19 39 1 42 20 21 1 43 22 42 1 44 22 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1