@MOLECULE 66819785 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4060 -2.8536 -5.3560 Cl 1 noname -0.0817 2 F1 4.6063 -2.7678 -1.8102 F 1 noname -0.1593 3 O1 3.2725 1.4126 0.2874 O.3 1 noname -0.2705 4 O2 -5.8209 -8.1510 -0.2747 O.3 1 noname -0.2668 5 O3 -4.4888 -9.9192 1.4993 O.3 1 noname -0.2176 6 O4 -2.2708 -9.6833 1.1872 O.2 1 noname -0.2576 7 N1 1.8406 -0.8764 0.3648 N.2 1 noname -0.2510 8 N2 -1.7197 -2.9684 -1.1201 N.2 1 noname -0.2162 9 N3 -2.6712 -2.3935 0.9521 N.2 1 noname -0.2291 10 N4 -3.8015 -3.8106 -0.5295 N.3 1 noname 0.0353 11 C1 0.4801 -2.4561 -1.8874 C.2 1 noname -0.0012 12 C2 1.7276 -1.7581 -1.9013 C.2 1 noname 0.0073 13 C3 -0.5157 -2.3994 -0.8266 C.2 1 noname 0.0402 14 C4 2.3672 -1.1376 -0.7870 C.2 1 noname 0.0286 15 C5 -0.4314 -1.7786 0.4587 C.2 1 noname -0.0007 16 C6 0.6509 -1.0000 1.0218 C.3 1 noname 0.0684 17 C7 3.7208 -0.7301 -0.8415 C.2 1 noname 0.0448 18 C8 0.1782 -3.2645 -3.0430 C.2 1 noname -0.0152 19 C9 2.4115 -1.7290 -3.1622 C.2 1 noname 0.0061 20 C10 -1.5230 -1.7984 1.3524 C.2 1 noname 0.0238 21 C11 1.0417 -3.4509 -4.1423 C.2 1 noname -0.0115 22 C12 2.2028 -2.6781 -4.1739 C.2 1 noname 0.0046 23 C13 -2.7741 -2.9639 -0.2741 C.2 1 noname 0.0902 24 C14 4.0924 0.5852 -0.4034 C.2 1 noname 0.0332 25 C15 4.7524 -1.5092 -1.4976 C.2 1 noname 0.0490 26 C16 5.3222 1.1497 -0.7944 C.2 1 noname -0.0286 27 C17 -3.7461 -5.1269 -0.1432 C.2 1 noname 0.0036 28 C18 5.9658 -0.9191 -1.9363 C.2 1 noname -0.0154 29 C19 6.2428 0.4185 -1.5932 C.2 1 noname -0.0350 30 C20 -4.8556 -5.9743 -0.4262 C.2 1 noname -0.0091 31 C21 -2.5939 -5.6475 0.5365 C.2 1 noname -0.0488 32 C22 -4.7711 -7.3350 -0.0109 C.2 1 noname 0.0491 33 C23 -3.5953 -7.8073 0.6674 C.2 1 noname 0.0005 34 C24 -2.4873 -6.9830 0.9555 C.2 1 noname 0.0023 35 C25 2.5324 2.2133 -0.6223 C.3 1 noname 0.0423 36 C26 -3.4164 -9.1862 1.1317 C.2 1 noname 0.0886 37 C27 -5.6388 -8.7612 -1.5440 C.3 1 noname 0.0423 38 H1 0.2828 -0.0113 1.2960 H 1 noname 0.0567 39 H2 0.8498 -1.4039 2.0145 H 1 noname 0.0567 40 H3 -0.7087 -3.7408 -3.1598 H 1 noname 0.0630 41 H4 3.1299 -1.0292 -3.3449 H 1 noname 0.0645 42 H5 -1.4489 -1.3746 2.2772 H 1 noname 0.0844 43 H6 0.8270 -4.1206 -4.8811 H 1 noname 0.0638 44 H7 -4.6307 -3.4164 -0.2165 H 1 noname 0.1373 45 H8 5.5558 2.0978 -0.4996 H 1 noname 0.0650 46 H9 6.6295 -1.4570 -2.4935 H 1 noname 0.0653 47 H10 7.1024 0.8617 -1.9174 H 1 noname 0.0624 48 H11 -5.6813 -5.6198 -0.9089 H 1 noname 0.0667 49 H12 -1.8149 -5.0164 0.7243 H 1 noname 0.0639 50 H13 -1.6605 -7.3353 1.4379 H 1 noname 0.0632 51 H14 1.8725 2.8792 -0.0663 H 1 noname 0.0535 52 H15 1.9373 1.5705 -1.2710 H 1 noname 0.0535 53 H16 3.2192 2.8046 -1.2278 H 1 noname 0.0535 54 H17 -6.4830 -9.4173 -1.7561 H 1 noname 0.0535 55 H18 -5.5759 -7.9903 -2.3120 H 1 noname 0.0535 56 H19 -4.7179 -9.3442 -1.5381 H 1 noname 0.0535 57 H20 -4.4786 -10.8927 1.3874 H 1 noname 0.2216 @BOND 1 1 22 1 2 2 25 1 3 3 24 1 4 3 35 1 5 4 32 1 6 4 37 1 7 5 36 1 8 5 57 1 9 6 36 2 10 7 14 2 11 7 16 1 12 8 13 2 13 8 23 1 14 9 20 1 15 9 23 2 16 10 23 1 17 10 27 1 18 10 44 1 19 11 12 2 20 11 13 1 21 11 18 1 22 12 14 1 23 12 19 1 24 13 15 1 25 14 17 1 26 15 16 1 27 15 20 2 28 16 38 1 29 16 39 1 30 17 24 2 31 17 25 1 32 18 21 2 33 18 40 1 34 19 22 2 35 19 41 1 36 20 42 1 37 21 22 1 38 21 43 1 39 24 26 1 40 25 28 2 41 26 29 2 42 26 45 1 43 27 30 2 44 27 31 1 45 28 29 1 46 28 46 1 47 29 47 1 48 30 32 1 49 30 48 1 50 31 34 2 51 31 49 1 52 32 33 2 53 33 34 1 54 33 36 1 55 34 50 1 56 35 51 1 57 35 52 1 58 35 53 1 59 37 54 1 60 37 55 1 61 37 56 1 @SUBSTRUCTURE 1 noname 1