@MOLECULE 71587280 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.7141 -8.6796 -0.6315 Cl 1 noname -0.0738 2 Cl2 -1.7314 -9.6696 0.5051 Cl 1 noname -0.0738 3 Cl3 0.5519 -9.8120 1.9344 Cl 1 noname -0.0738 4 S1 2.2541 0.0964 1.7488 S.3 1 noname -0.1351 5 O1 -1.7773 1.1004 -0.2037 O.2 1 noname -0.2823 6 O2 0.5861 -4.1886 0.8601 O.3 1 noname -0.1930 7 O3 -1.7989 -1.7148 -1.1422 O.3 1 noname -0.2141 8 O4 -2.1722 -2.7716 0.7760 O.2 1 noname -0.2528 9 O5 2.5313 3.5743 0.1523 O.2 1 noname -0.2783 10 O6 2.8335 6.2204 3.3493 O.3 1 noname -0.3411 11 O7 -0.6122 4.4355 2.5713 O.3 1 noname -0.1943 12 O8 0.9832 -5.9598 -0.2785 O.2 1 noname -0.2456 13 O9 -1.3415 -7.9191 2.6355 O.2 1 noname -0.2689 14 N1 0.1216 -0.2616 0.2332 N.3 1 noname 0.0612 15 N2 0.6765 2.6095 0.9760 N.3 1 noname -0.0536 16 N3 0.5702 4.9047 2.6985 N.2 1 noname -0.1616 17 N4 -0.3284 -6.2532 1.6189 N.3 1 noname 0.1153 18 C1 1.3912 0.3705 0.1524 C.3 1 noname 0.0924 19 C2 0.6191 1.6833 -0.1027 C.3 1 noname 0.1144 20 C3 -0.5653 0.8442 -0.0501 C.2 1 noname 0.0862 21 C4 -0.2163 -1.4809 0.6508 C.2 1 noname 0.0381 22 C5 0.6365 -2.1102 1.5189 C.2 1 noname 0.0251 23 C6 1.9757 -1.6930 1.9605 C.3 1 noname 0.0204 24 C7 0.4191 -3.4181 2.0189 C.3 1 noname 0.0817 25 C8 -1.4175 -2.0114 0.1279 C.2 1 noname 0.1021 26 C9 1.6419 3.5702 1.0461 C.2 1 noname 0.0715 27 C10 1.6366 4.5486 2.0516 C.2 1 noname 0.1185 28 C11 2.8010 5.2379 2.4083 C.2 1 noname 0.0696 29 C12 0.4091 -5.5210 0.7421 C.2 1 noname 0.0900 30 C13 4.1216 5.0780 1.9519 C.2 1 noname 0.0299 31 C14 4.9384 5.9281 2.6674 C.2 1 noname 0.0087 32 C15 4.1109 6.6371 3.5158 C.2 1 noname 0.0545 33 C16 -0.6174 -7.5678 1.6622 C.2 1 noname 0.1180 34 C17 -1.4858 5.1038 3.4694 C.3 1 noname 0.0662 35 C18 -0.2783 -8.7342 0.8226 C.3 1 noname 0.2639 36 H1 1.9717 0.0518 -0.7037 H 1 noname 0.0615 37 H2 0.7514 2.1253 -1.0924 H 1 noname 0.0592 38 H3 2.1125 -1.9606 3.0083 H 1 noname 0.0429 39 H4 2.6940 -2.2821 1.3903 H 1 noname 0.0429 40 H5 0.0178 2.5315 1.6968 H 1 noname 0.1323 41 H6 -0.6092 -3.5070 2.3692 H 1 noname 0.0622 42 H7 1.1619 -3.7480 2.7453 H 1 noname 0.0622 43 H8 -2.5879 -2.1579 -1.5273 H 1 noname 0.2217 44 H9 4.4641 4.4319 1.2387 H 1 noname 0.0651 45 H10 -0.7265 -5.7510 2.3493 H 1 noname 0.1426 46 H11 5.9505 5.9905 2.5842 H 1 noname 0.0644 47 H12 4.4278 7.3532 4.1655 H 1 noname 0.0900 48 H13 -2.4939 4.7037 3.3609 H 1 noname 0.0558 49 H14 -1.4920 6.1703 3.2442 H 1 noname 0.0558 50 H15 -1.1421 4.9504 4.4923 H 1 noname 0.0558 @BOND 1 1 35 1 2 2 35 1 3 3 35 1 4 4 18 1 5 4 23 1 6 5 20 2 7 6 24 1 8 6 29 1 9 7 25 1 10 7 43 1 11 8 25 2 12 9 26 2 13 10 28 1 14 10 32 1 15 11 16 1 16 11 34 1 17 12 29 2 18 13 33 2 19 14 18 1 20 14 20 1 21 14 21 1 22 19 15 1 23 15 26 1 24 15 40 1 25 16 27 2 26 17 29 1 27 17 33 1 28 17 45 1 29 18 19 1 30 18 36 1 31 19 20 1 32 19 37 1 33 21 22 2 34 21 25 1 35 22 23 1 36 22 24 1 37 23 38 1 38 23 39 1 39 24 41 1 40 24 42 1 41 26 27 1 42 27 28 1 43 28 30 2 44 30 31 1 45 30 44 1 46 31 32 2 47 31 46 1 48 32 47 1 49 33 35 1 50 34 48 1 51 34 49 1 52 34 50 1 @SUBSTRUCTURE 1 noname 1