@MOLECULE 69143307 49 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.6005 -4.1892 1.4887 Cl 1 noname -0.0827 2 S1 0.5500 2.5327 0.6220 S.3 1 noname -0.2031 3 O1 12.6640 -6.6340 -1.8367 O.2 1 noname -0.2745 4 N1 4.6478 -1.4077 -0.1623 N.3 1 noname -0.3003 5 N2 2.0048 -0.8663 -0.1884 N.3 1 noname -0.0854 6 N3 1.7688 1.3947 0.2730 N.2 1 noname -0.2084 7 N4 10.8055 -6.1842 -0.3998 N.3 1 noname -0.1370 8 C1 3.9186 -1.8036 -1.4232 C.3 1 noname 0.0115 9 C2 3.9501 -1.3309 1.1693 C.3 1 noname 0.0115 10 C3 2.4163 -1.4591 1.0648 C.3 1 noname 0.0174 11 C4 2.4650 -1.3043 -1.4845 C.3 1 noname 0.0174 12 C5 5.6867 -2.4089 0.0629 C.3 1 noname 0.0024 13 C6 6.8289 -2.4728 -0.9883 C.3 1 noname 0.0220 14 C7 1.2080 0.2171 -0.0817 C.2 1 noname 0.0743 15 C8 7.8443 -3.5077 -0.7982 C.2 1 noname -0.0216 16 C9 -0.2110 0.2125 -0.1592 C.2 1 noname 0.0406 17 C10 8.8431 -3.5839 -1.8129 C.2 1 noname -0.0397 18 C11 9.8234 -4.5565 -1.5600 C.2 1 noname -0.0237 19 C12 7.8468 -4.3644 0.3653 C.2 1 noname -0.0087 20 C13 9.7875 -5.3636 -0.4051 C.2 1 noname -0.0131 21 C14 10.9564 -4.8695 -2.3804 C.3 1 noname 0.0483 22 C15 -0.7658 1.4549 0.2544 C.2 1 noname 0.0469 23 C16 8.8271 -5.3309 0.6098 C.2 1 noname -0.0022 24 C17 -1.0703 -0.8592 -0.5440 C.2 1 noname -0.0209 25 C18 11.6221 -6.0057 -1.5501 C.2 1 noname 0.1312 26 C19 -2.1676 1.7005 0.3404 C.2 1 noname -0.0112 27 C20 -2.4821 -0.6348 -0.4844 C.2 1 noname -0.0510 28 C21 -3.0106 0.6198 -0.0433 C.2 1 noname -0.0480 29 H1 3.9348 -2.8885 -1.5269 H 1 noname 0.0444 30 H2 4.4857 -1.4794 -2.2958 H 1 noname 0.0444 31 H3 4.2036 -0.3905 1.6586 H 1 noname 0.0444 32 H4 4.3141 -2.1242 1.8222 H 1 noname 0.0444 33 H5 1.8207 -2.1051 -1.8472 H 1 noname 0.0448 34 H6 2.3482 -0.4640 -2.1688 H 1 noname 0.0448 35 H7 1.9497 -0.9227 1.8910 H 1 noname 0.0448 36 H8 2.1983 -2.5265 1.0286 H 1 noname 0.0448 37 H9 5.2279 -3.3928 0.1611 H 1 noname 0.0434 38 H10 6.1526 -2.2123 1.0285 H 1 noname 0.0434 39 H11 6.3998 -2.5638 -1.9861 H 1 noname 0.0329 40 H12 7.3267 -1.5057 -1.0585 H 1 noname 0.0329 41 H13 8.8452 -2.9896 -2.6419 H 1 noname 0.0629 42 H14 10.6144 -5.2696 -3.3349 H 1 noname 0.0411 43 H15 11.6016 -4.0299 -2.6392 H 1 noname 0.0411 44 H16 8.8397 -5.9382 1.4291 H 1 noname 0.0655 45 H17 -0.6911 -1.7550 -0.8512 H 1 noname 0.0630 46 H18 10.9814 -6.8325 0.3000 H 1 noname 0.1371 47 H19 -2.5428 2.5945 0.6571 H 1 noname 0.0638 48 H20 -3.1214 -1.3801 -0.7604 H 1 noname 0.0622 49 H21 -4.0223 0.7434 -0.0027 H 1 noname 0.0623 @BOND 1 1 19 1 2 2 6 1 3 2 22 1 4 3 25 2 5 4 8 1 6 4 9 1 7 4 12 1 8 5 10 1 9 5 11 1 10 5 14 1 11 6 14 2 12 7 20 1 13 7 25 1 14 7 46 1 15 8 11 1 16 8 29 1 17 8 30 1 18 9 10 1 19 9 31 1 20 9 32 1 21 10 35 1 22 10 36 1 23 11 33 1 24 11 34 1 25 12 13 1 26 12 37 1 27 12 38 1 28 13 15 1 29 13 39 1 30 13 40 1 31 14 16 1 32 15 17 1 33 15 19 2 34 16 22 1 35 16 24 2 36 17 18 2 37 17 41 1 38 18 20 1 39 18 21 1 40 19 23 1 41 20 23 2 42 21 25 1 43 21 42 1 44 21 43 1 45 22 26 2 46 23 44 1 47 24 27 1 48 24 45 1 49 26 28 1 50 26 47 1 51 27 28 2 52 27 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1