@MOLECULE DB04513 43 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.2163 -1.6602 0.2101 Cl 1 noname -0.0794 2 C1 1.4563 -0.1565 0.1248 C.2 1 noname 0.0026 3 C2 0.0809 -0.0824 -0.0620 C.2 1 noname 0.0058 4 C3 2.2056 1.0085 0.2413 C.2 1 noname -0.0229 5 C4 -0.5452 1.1566 -0.1322 C.2 1 noname 0.0235 6 C5 -0.6683 -1.2474 -0.1785 C.2 1 noname -0.0087 7 C6 1.5794 2.2475 0.1711 C.2 1 noname -0.0441 8 C7 -1.9206 1.2306 -0.3189 C.2 1 noname 0.0324 9 C8 0.2040 2.3215 -0.0157 C.2 1 noname -0.0270 10 C9 -2.0437 -1.1734 -0.3652 C.2 1 noname -0.0295 11 S1 -2.6999 2.7726 -0.4064 S 1 noname -0.1149 12 C10 -2.6699 0.0656 -0.4355 C.2 1 noname 0.0166 13 O1 -2.7360 3.2633 -1.9184 O.2 1 noname -0.1979 14 O2 -4.1857 2.6477 0.1459 O.2 1 noname -0.1979 15 N1 -1.8224 3.9181 0.5515 N.3 1 noname -0.0008 16 C11 -2.3283 5.2640 0.2867 C.3 1 noname 0.0134 17 C12 -1.5531 6.2759 1.1329 C.3 1 noname -0.0393 18 C13 -2.0825 7.6844 0.8557 C.3 1 noname -0.0520 19 C14 -1.3073 8.6963 1.7019 C.3 1 noname -0.0520 20 C15 -1.8368 10.1047 1.4248 C.3 1 noname -0.0409 21 C16 -1.0616 11.1167 2.2709 C.3 1 noname -0.0076 22 N2 -1.5675 12.4625 2.0061 N.3 1 noname -0.3304 23 H1 3.2842 0.9504 0.3878 H 1 noname 0.0638 24 H2 -0.1773 -2.2190 -0.1234 H 1 noname 0.0629 25 H3 2.1670 3.1610 0.2624 H 1 noname 0.0623 26 H4 -0.2870 3.2931 -0.0708 H 1 noname 0.0629 27 H5 -2.6313 -2.0869 -0.4566 H 1 noname 0.0623 28 H6 -3.7484 0.1237 -0.5819 H 1 noname 0.0639 29 H7 -1.0700 3.8092 1.2164 H 1 noname 0.1442 30 H8 -2.1026 5.4691 -0.7598 H 1 noname 0.0442 31 H9 -3.3620 5.2696 0.6325 H 1 noname 0.0442 32 H10 -1.7803 6.0538 2.1755 H 1 noname 0.0280 33 H11 -0.5209 6.2533 0.7832 H 1 noname 0.0280 34 H12 -1.8553 7.9064 -0.1869 H 1 noname 0.0267 35 H13 -3.1147 7.7070 1.2054 H 1 noname 0.0267 36 H14 -1.5345 8.4742 2.7446 H 1 noname 0.0267 37 H15 -0.2752 8.6737 1.3522 H 1 noname 0.0267 38 H16 -1.6096 10.3268 0.3821 H 1 noname 0.0279 39 H17 -2.8689 10.1273 1.7744 H 1 noname 0.0279 40 H18 -1.2872 10.9116 3.3174 H 1 noname 0.0425 41 H19 -0.0279 11.1111 1.9251 H 1 noname 0.0425 42 H20 -0.9235 13.2352 1.9147 H 1 noname 0.1184 43 H21 -2.5610 12.6196 1.9147 H 1 noname 0.1184 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 2 11 8 11 1 12 8 12 1 13 10 12 2 14 11 13 2 15 11 14 2 16 11 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 9 26 1 28 10 27 1 29 12 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 @SUBSTRUCTURE 1 noname 1