@MOLECULE 71587966 46 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1037 -2.7371 -3.1965 Cl 1 noname -0.1252 2 Cl2 1.0272 2.3372 2.1461 Cl 1 noname -0.1252 3 O1 10.4546 -0.1467 -4.1244 O.2 1 noname -0.2825 4 O2 9.5515 -1.0067 -1.7556 O.3 1 noname -0.3197 5 N1 3.8465 2.2960 -4.4011 N.3 1 noname -0.0347 6 N2 -0.1667 0.5040 -1.1426 N.3 1 noname -0.1312 7 N3 3.9163 0.1650 -3.7946 N.2 1 noname -0.2526 8 N4 8.9164 -0.1433 -2.4913 N.3 1 noname 0.0121 9 C1 2.7360 2.0388 -3.7010 C.2 1 noname -0.0744 10 C2 4.5644 1.1545 -4.4433 C.2 1 noname -0.0399 11 C3 2.7803 0.6841 -3.3157 C.2 1 noname 0.0054 12 C4 5.8608 1.0104 -5.0991 C.3 1 noname 0.0041 13 C5 0.7686 0.9853 -1.9728 C.2 1 noname -0.0128 14 C6 6.9096 0.5878 -4.0683 C.3 1 noname -0.0381 15 C7 1.8033 0.1137 -2.4547 C.2 1 noname -0.0088 16 C8 1.7102 2.9156 -3.2540 C.2 1 noname -0.0323 17 C9 0.7218 2.3669 -2.3682 C.2 1 noname -0.0435 18 C10 0.2638 0.6593 0.1911 C.3 1 noname 0.0167 19 C11 -0.3759 -0.8639 -1.4127 C.3 1 noname 0.0167 20 C12 4.2005 3.5293 -4.9855 C.3 1 noname -0.0583 21 C13 8.2682 0.4368 -4.7555 C.3 1 noname 0.0237 22 C14 0.4907 2.1437 0.4842 C.3 1 noname 0.0355 23 C15 -0.8430 -1.0324 -2.8599 C.3 1 noname 0.0355 24 C16 9.2689 0.0335 -3.7719 C.2 1 noname 0.0827 25 H1 5.7913 0.2518 -5.8787 H 1 noname 0.0346 26 H2 6.1511 1.9624 -5.5434 H 1 noname 0.0346 27 H3 6.6193 -0.3642 -3.6240 H 1 noname 0.0276 28 H4 6.9791 1.3465 -3.2887 H 1 noname 0.0276 29 H5 1.8358 -0.8711 -2.1910 H 1 noname 0.0662 30 H6 1.6776 3.8914 -3.5494 H 1 noname 0.0643 31 H7 -0.0242 2.9660 -2.0145 H 1 noname 0.0640 32 H8 1.1957 0.1133 0.3380 H 1 noname 0.0447 33 H9 -0.4970 0.2678 0.8664 H 1 noname 0.0447 34 H10 0.5560 -1.4099 -1.2658 H 1 noname 0.0447 35 H11 -1.1367 -1.2555 -0.7374 H 1 noname 0.0447 36 H12 4.2750 4.2911 -4.2095 H 1 noname 0.0436 37 H13 5.1615 3.4297 -5.4903 H 1 noname 0.0436 38 H14 3.4388 3.8206 -5.7087 H 1 noname 0.0436 39 H15 8.1987 -0.3219 -5.5351 H 1 noname 0.0362 40 H16 8.5584 1.3888 -5.1999 H 1 noname 0.0362 41 H17 -0.0822 -0.6409 -3.5352 H 1 noname 0.0448 42 H18 -1.7749 -0.4864 -3.0068 H 1 noname 0.0448 43 H19 1.2515 2.5352 -0.1911 H 1 noname 0.0448 44 H20 -0.4412 2.6897 0.3373 H 1 noname 0.0448 45 H21 8.1875 0.3730 -2.1132 H 1 noname 0.1640 46 H22 9.1135 -1.8806 -1.8259 H 1 noname 0.2380 @BOND 1 1 23 1 2 2 22 1 3 3 24 2 4 4 8 1 5 4 46 1 6 5 9 1 7 5 10 1 8 5 20 1 9 6 13 1 10 6 18 1 11 6 19 1 12 7 10 2 13 7 11 1 14 8 24 1 15 8 45 1 16 9 11 2 17 9 16 1 18 10 12 1 19 11 15 1 20 12 14 1 21 12 25 1 22 12 26 1 23 13 15 2 24 13 17 1 25 14 21 1 26 14 27 1 27 14 28 1 28 15 29 1 29 16 17 2 30 16 30 1 31 17 31 1 32 18 22 1 33 18 32 1 34 18 33 1 35 19 23 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 24 1 42 21 39 1 43 21 40 1 44 22 43 1 45 22 44 1 46 23 41 1 47 23 42 1 @SUBSTRUCTURE 1 noname 1