@MOLECULE 56649463 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6411 1.4047 4.2328 Cl 1 noname -0.0601 2 F1 -0.0155 1.1161 3.5929 F 1 noname -0.2392 3 F2 -1.0153 3.0690 -0.7155 F 1 noname -0.2424 4 O1 3.4599 1.3065 4.9344 O.3 1 noname -0.3810 5 O2 0.8455 -1.9921 1.8841 O.3 1 noname -0.3896 6 O3 5.1722 -0.8477 5.1395 O.2 1 noname -0.2780 7 O4 7.4529 -0.4730 3.4908 O.3 1 noname -0.3883 8 O5 -5.3273 1.9005 1.3129 O.2 1 noname -0.2924 9 C1 3.1393 0.0547 2.8398 C.3 1 noname 0.0096 10 C2 2.3937 1.2814 2.1918 C.3 1 noname -0.0262 11 C3 1.0849 0.9184 1.4073 C.3 1 noname 0.0032 12 C4 0.0281 0.3226 2.4429 C.3 1 noname 0.1521 13 C5 4.1556 0.8754 3.7528 C.3 1 noname 0.1334 14 C6 3.5358 2.2102 1.7052 C.3 1 noname -0.0436 15 C7 2.0920 -0.8370 3.5955 C.3 1 noname -0.0149 16 C8 4.5835 2.1068 2.8448 C.3 1 noname -0.0071 17 C9 0.6818 -1.0412 2.9347 C.3 1 noname 0.0902 18 C10 -1.5173 0.3424 1.9349 C.3 1 noname 0.0484 19 C11 0.5914 2.1335 0.6073 C.3 1 noname -0.0114 20 C12 3.8267 -0.9272 1.8125 C.3 1 noname -0.0561 21 C13 -0.7692 1.8678 -0.0548 C.3 1 noname 0.1230 22 C14 -1.7800 1.4064 0.8902 C.2 1 noname -0.0028 23 C15 5.3653 0.1325 4.3881 C.2 1 noname 0.1743 24 C16 4.6351 3.5043 3.4976 C.3 1 noname -0.0593 25 C17 -1.9867 -1.0421 1.3614 C.3 1 noname -0.0490 26 C18 -2.4940 0.5757 3.0474 C.2 1 noname 0.0039 27 C19 -2.9911 1.9984 0.7573 C.2 1 noname 0.0434 28 C20 6.7263 0.5799 4.1070 C.3 1 noname 0.1047 29 C21 -3.6737 1.2071 2.9022 C.2 1 noname 0.0528 30 C22 -4.1302 1.7211 1.6249 C.2 1 noname 0.0903 31 H1 2.0034 1.9369 2.9879 H 1 noname 0.0313 32 H2 1.3503 0.1585 0.6648 H 1 noname 0.0341 33 H3 3.1687 3.2345 1.6410 H 1 noname 0.0273 34 H4 3.9592 1.8180 0.7805 H 1 noname 0.0273 35 H5 1.9663 -0.4665 4.6129 H 1 noname 0.0301 36 H6 2.5365 -1.8199 3.7512 H 1 noname 0.0301 37 H7 5.5620 1.9504 2.3848 H 1 noname 0.0334 38 H8 0.0595 -1.5313 3.6733 H 1 noname 0.0634 39 H9 0.5112 2.9959 1.2690 H 1 noname 0.0303 40 H10 1.3292 2.4208 -0.1418 H 1 noname 0.0303 41 H11 4.3129 -1.7382 2.3548 H 1 noname 0.0237 42 H12 3.0718 -1.3392 1.1428 H 1 noname 0.0237 43 H13 4.5701 -0.3822 1.2307 H 1 noname 0.0237 44 H14 -0.6580 1.1098 -0.8424 H 1 noname 0.0709 45 H15 4.9424 4.2409 2.7553 H 1 noname 0.0234 46 H16 3.6477 3.7636 3.8796 H 1 noname 0.0234 47 H17 5.3517 3.4954 4.3189 H 1 noname 0.0234 48 H18 -3.0251 -0.9683 1.0384 H 1 noname 0.0244 49 H19 -1.9004 -1.8042 2.1359 H 1 noname 0.0244 50 H20 -1.3604 -1.3146 0.5120 H 1 noname 0.0244 51 H21 4.0723 1.8136 5.5073 H 1 noname 0.2115 52 H22 -2.2556 0.2433 3.9489 H 1 noname 0.0603 53 H23 1.2506 -2.8091 2.2431 H 1 noname 0.2105 54 H24 -3.1101 2.6579 0.0285 H 1 noname 0.0664 55 H25 6.6951 1.4399 3.4380 H 1 noname 0.0647 56 H26 7.2158 0.8622 5.0391 H 1 noname 0.0647 57 H27 8.3665 -0.1727 3.3021 H 1 noname 0.2106 @BOND 1 1 29 1 2 12 2 1 3 21 3 1 4 13 4 1 5 4 51 1 6 17 5 1 7 5 53 1 8 6 23 2 9 7 28 1 10 7 57 1 11 8 30 2 12 9 10 1 13 9 13 1 14 9 15 1 15 9 20 1 16 10 11 1 17 10 14 1 18 10 31 1 19 11 12 1 20 11 19 1 21 11 32 1 22 12 17 1 23 12 18 1 24 13 16 1 25 13 23 1 26 14 16 1 27 14 33 1 28 14 34 1 29 15 17 1 30 15 35 1 31 15 36 1 32 16 24 1 33 16 37 1 34 17 38 1 35 18 22 1 36 18 25 1 37 18 26 1 38 19 21 1 39 19 39 1 40 19 40 1 41 20 41 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 44 1 46 22 27 2 47 23 28 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 29 2 55 26 52 1 56 27 30 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 30 1 @SUBSTRUCTURE 1 noname 1