@MOLECULE 76969488 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.4091 5.7311 0.2093 Cl 1 noname -0.0732 2 S1 2.5456 -0.0987 1.9730 S.3 1 noname -0.1316 3 F1 1.2409 5.6519 -0.1923 F 1 noname -0.1589 4 O1 -1.9118 0.7910 2.0154 O.2 1 noname -0.2864 5 O2 -1.8835 -2.4318 2.8701 O.3 1 noname -0.2134 6 O3 -0.1724 -3.5956 3.4423 O.2 1 noname -0.2489 7 O4 2.0341 2.9995 -0.2188 O.2 1 noname -0.2898 8 O5 4.0358 4.5677 3.4313 O.3 1 noname -0.3109 9 N1 0.1100 -0.4412 1.7557 N.3 1 noname -0.0432 10 N2 0.7274 2.4505 1.5107 N.3 1 noname -0.0635 11 N3 4.3499 5.2298 2.3507 N.2 1 noname -0.1449 12 C1 1.0855 0.0910 0.8701 C.3 1 noname 0.0887 13 C2 1.8956 -1.5167 2.9466 C.3 1 noname 0.0376 14 C3 0.3238 -1.2755 2.8932 C.3 1 noname 0.1181 15 C4 0.1569 1.3553 0.7863 C.3 1 noname 0.1137 16 C5 -0.7654 0.5519 1.5677 C.2 1 noname 0.0603 17 C6 2.4131 -1.3937 4.4031 C.3 1 noname -0.0486 18 C7 2.3655 -2.8318 2.2307 C.3 1 noname -0.0486 19 C8 -0.5612 -2.4648 3.0588 C.2 1 noname 0.1448 20 C9 1.7971 3.1340 1.0081 C.2 1 noname 0.0427 21 C10 2.6813 3.8867 1.8041 C.2 1 noname 0.0942 22 C11 3.5406 4.8868 1.3336 C.2 1 noname 0.1080 23 C12 3.0090 3.7439 3.1635 C.2 1 noname 0.1305 24 C13 3.6324 5.5008 0.0457 C.2 1 noname 0.0522 25 C14 2.4714 2.8947 4.2366 C.3 1 noname 0.0695 26 C15 4.8878 5.8565 -0.5492 C.2 1 noname 0.0300 27 C16 2.4429 5.7518 -0.7007 C.2 1 noname 0.0584 28 C17 4.9149 6.3511 -1.8690 C.2 1 noname -0.0244 29 C18 2.5033 6.1269 -2.0507 C.2 1 noname 0.0006 30 C19 3.7346 6.4656 -2.6194 C.2 1 noname -0.0256 31 H1 1.1674 -0.4279 -0.0751 H 1 noname 0.0611 32 H2 0.0144 -0.6323 3.7402 H 1 noname 0.0595 33 H3 -0.2255 1.5898 -0.2451 H 1 noname 0.0592 34 H4 2.0083 -2.2028 5.0100 H 1 noname 0.0245 35 H5 2.1009 -0.4508 4.8602 H 1 noname 0.0245 36 H6 3.4990 -1.4346 4.4350 H 1 noname 0.0245 37 H7 2.1386 -3.7094 2.8268 H 1 noname 0.0245 38 H8 1.8562 -2.9491 1.2768 H 1 noname 0.0245 39 H9 3.4412 -2.8210 2.0326 H 1 noname 0.0245 40 H10 0.4044 2.6215 2.4148 H 1 noname 0.1322 41 H11 1.6624 2.2603 3.8858 H 1 noname 0.0301 42 H12 2.1129 3.5230 5.0520 H 1 noname 0.0301 43 H13 3.2871 2.3138 4.6668 H 1 noname 0.0301 44 H14 5.7987 6.6657 -2.2801 H 1 noname 0.0638 45 H15 1.6513 6.1514 -2.6251 H 1 noname 0.0653 46 H16 3.7704 6.8108 -3.5839 H 1 noname 0.0624 47 H17 -2.3407 -3.3000 2.9739 H 1 noname 0.2213 @BOND 1 1 26 1 2 2 12 1 3 2 13 1 4 3 27 1 5 4 16 2 6 5 19 1 7 5 47 1 8 6 19 2 9 7 20 2 10 8 11 1 11 8 23 1 12 9 12 1 13 9 14 1 14 9 16 1 15 15 10 1 16 10 20 1 17 10 40 1 18 11 22 2 19 12 15 1 20 12 31 1 21 13 14 1 22 13 17 1 23 13 18 1 24 14 19 1 25 14 32 1 26 15 16 1 27 15 33 1 28 17 34 1 29 17 35 1 30 17 36 1 31 18 37 1 32 18 38 1 33 18 39 1 34 20 21 1 35 21 22 1 36 21 23 2 37 22 24 1 38 23 25 1 39 24 26 1 40 24 27 2 41 25 41 1 42 25 42 1 43 25 43 1 44 26 28 2 45 27 29 1 46 28 30 1 47 28 44 1 48 29 30 2 49 29 45 1 50 30 46 1 @SUBSTRUCTURE 1 noname 1