@MOLECULE 91810515 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0605 2.3645 1.1922 Cl 1 noname -0.1156 2 Cl2 3.1465 0.9058 -2.8776 Cl 1 noname -0.1209 3 F1 -1.9507 0.7904 -0.4255 F 1 noname -0.1684 4 O1 3.8133 5.8819 -0.3703 O.3 1 noname -0.3327 5 O2 1.8298 6.8351 0.3452 O.3 1 noname -0.3436 6 O3 4.8923 6.3530 -2.9314 O.2 1 noname -0.2770 7 O4 1.8988 8.2771 -3.1254 O.3 1 noname -0.3883 8 O5 -0.0084 -3.1049 1.7381 O.2 1 noname -0.3026 9 C1 2.7110 4.2715 -1.9299 C.3 1 noname 0.0116 10 C2 1.5668 3.9743 -0.9016 C.3 1 noname -0.0218 11 C3 2.9742 5.8132 -1.5626 C.3 1 noname 0.1636 12 C4 1.1048 2.4837 -0.8920 C.3 1 noname 0.0053 13 C5 1.5936 6.3206 -0.9721 C.3 1 noname 0.0982 14 C6 0.5910 5.1393 -0.9451 C.3 1 noname -0.0191 15 C7 2.2503 1.5930 -0.2278 C.3 1 noname 0.0805 16 C8 3.8586 3.2145 -1.7021 C.3 1 noname -0.0259 17 C9 3.4265 1.7289 -1.3272 C.3 1 noname 0.0552 18 C10 1.6819 0.1335 0.2785 C.3 1 noname 0.0351 19 C11 2.2738 4.1234 -3.4339 C.3 1 noname -0.0560 20 C12 3.2609 6.9286 0.4319 C.3 1 noname 0.1645 21 C13 3.7125 6.6459 -2.6135 C.2 1 noname 0.1763 22 C14 -0.2754 2.1708 -0.6688 C.2 1 noname 0.0039 23 C15 0.1717 -0.0483 0.1079 C.2 1 noname 0.0314 24 C16 -0.6743 0.9327 -0.3449 C.2 1 noname 0.0105 25 C17 2.4745 -1.0148 -0.4395 C.3 1 noname -0.0501 26 C18 1.9033 -0.2570 1.7220 C.2 1 noname -0.0382 27 C19 3.2112 7.8382 -3.3452 C.3 1 noname 0.1049 28 C20 3.6971 6.7408 1.8864 C.3 1 noname -0.0107 29 C21 3.6925 8.2703 -0.1636 C.3 1 noname -0.0107 30 C22 -0.4334 -1.1374 0.6644 C.2 1 noname 0.0477 31 C23 1.2022 -1.2341 2.3353 C.2 1 noname 0.0176 32 C24 0.2394 -1.8923 1.5924 C.2 1 noname 0.0694 33 H1 1.8919 4.1721 0.1105 H 1 noname 0.0317 34 H2 1.0434 2.2223 -1.9490 H 1 noname 0.0369 35 H3 1.0110 7.0291 -1.5461 H 1 noname 0.0640 36 H4 0.0352 5.1129 -1.8824 H 1 noname 0.0297 37 H5 -0.1089 5.1668 -0.1100 H 1 noname 0.0297 38 H6 4.5118 3.1936 -2.5745 H 1 noname 0.0289 39 H7 4.4028 3.5761 -0.8296 H 1 noname 0.0289 40 H8 4.3088 1.2253 -0.9304 H 1 noname 0.0490 41 H9 3.1213 4.3455 -4.0822 H 1 noname 0.0237 42 H10 1.4617 4.8187 -3.6463 H 1 noname 0.0237 43 H11 1.9353 3.1032 -3.6151 H 1 noname 0.0237 44 H12 -0.9728 2.8411 -0.9100 H 1 noname 0.0610 45 H13 2.0978 -1.9810 -0.1040 H 1 noname 0.0243 46 H14 2.3426 -0.9280 -1.5180 H 1 noname 0.0243 47 H15 3.5336 -0.9330 -0.1952 H 1 noname 0.0243 48 H16 2.5730 0.1659 2.2961 H 1 noname 0.0587 49 H17 3.3751 7.7038 -4.4144 H 1 noname 0.0647 50 H18 3.8977 8.6500 -3.1048 H 1 noname 0.0647 51 H19 3.2760 7.5388 2.4979 H 1 noname 0.0285 52 H20 3.3411 5.7773 2.2509 H 1 noname 0.0285 53 H21 4.7850 6.7726 1.9464 H 1 noname 0.0285 54 H22 3.2806 9.0828 0.4349 H 1 noname 0.0285 55 H23 3.3237 8.3493 -1.1863 H 1 noname 0.0285 56 H24 4.7806 8.3345 -0.1638 H 1 noname 0.0285 57 H25 -1.3995 -1.3465 0.5470 H 1 noname 0.0667 58 H26 1.3602 -1.4442 3.2897 H 1 noname 0.0660 59 H27 1.7217 9.0671 -3.6776 H 1 noname 0.2106 @BOND 1 15 1 1 2 17 2 1 3 3 24 1 4 4 11 1 5 4 20 1 6 5 13 1 7 5 20 1 8 6 21 2 9 7 27 1 10 7 59 1 11 8 32 2 12 9 10 1 13 9 11 1 14 9 16 1 15 9 19 1 16 10 12 1 17 10 14 1 18 10 33 1 19 11 13 1 20 11 21 1 21 12 15 1 22 12 22 1 23 12 34 1 24 13 14 1 25 13 35 1 26 14 36 1 27 14 37 1 28 15 17 1 29 15 18 1 30 16 17 1 31 16 38 1 32 16 39 1 33 17 40 1 34 18 23 1 35 18 25 1 36 18 26 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 28 1 41 20 29 1 42 21 27 1 43 22 24 2 44 22 44 1 45 23 24 1 46 23 30 2 47 25 45 1 48 25 46 1 49 25 47 1 50 26 31 2 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 60 30 32 1 61 30 57 1 62 31 32 1 63 31 58 1 @SUBSTRUCTURE 1 noname 1