@MOLECULE 89051543 76 81 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3802 -2.6338 -0.2807 Cl 1 noname -0.0828 2 Cl2 2.5297 2.1010 -4.2191 Cl 1 noname -0.0229 3 F1 1.7999 2.0539 -1.4866 F 1 noname -0.1483 4 O1 -2.7085 2.5616 -0.7818 O.2 1 noname -0.2714 5 O2 -0.5561 6.3170 2.6385 O.2 1 noname -0.2903 6 O3 3.6073 7.8804 2.9455 O.3 1 noname -0.3672 7 O4 6.4518 8.3227 3.0372 O.2 1 noname -0.2883 8 N1 -1.8200 4.1654 1.7045 N.3 1 noname -0.2987 9 N2 -1.6082 0.5974 -0.6065 N.3 1 noname -0.1335 10 N3 0.7826 6.6338 0.9485 N.3 1 noname -0.0708 11 N4 0.9665 4.1973 -4.1332 N.2 1 noname -0.2132 12 N5 6.0589 9.4586 1.1644 N.3 1 noname -0.0814 13 C1 -1.2781 2.8286 1.9877 C.3 1 noname 0.0377 14 C2 -0.6989 2.4223 0.5774 C.3 1 noname 0.0977 15 C3 -0.0349 3.7631 0.0742 C.3 1 noname 0.0307 16 C4 -2.4550 1.9790 2.5879 C.3 1 noname -0.0329 17 C5 -0.2151 3.0049 3.1773 C.3 1 noname -0.0329 18 C6 -0.9164 4.8683 0.7820 C.3 1 noname 0.0903 19 C7 -2.1021 3.1214 4.9380 C.3 1 noname -0.0352 20 C8 -3.1464 2.6942 3.7924 C.3 1 noname -0.0463 21 C9 -0.7077 3.7318 4.4856 C.3 1 noname -0.0463 22 C10 0.1666 1.2051 0.5754 C.2 1 noname -0.0192 23 C11 -1.7498 1.9001 -0.3346 C.2 1 noname 0.1359 24 C12 0.2802 3.9102 -1.4009 C.2 1 noname 0.0273 25 C13 -0.4367 0.1875 -0.1481 C.2 1 noname -0.0025 26 C14 -0.2040 5.9378 1.4974 C.2 1 noname 0.0477 27 C15 -2.8048 4.1712 5.8716 C.3 1 noname -0.0599 28 C16 -1.7595 1.8404 5.7630 C.3 1 noname -0.0599 29 C17 1.4799 1.0278 1.0597 C.2 1 noname -0.0344 30 C18 1.1743 3.0228 -2.0632 C.2 1 noname 0.0873 31 C19 -0.2219 4.9681 -2.2020 C.2 1 noname -0.0079 32 C20 0.2259 -1.0384 -0.4060 C.2 1 noname -0.0005 33 C21 2.1769 -0.1687 0.7704 C.2 1 noname -0.0259 34 C22 1.5400 -1.2002 0.0473 C.2 1 noname -0.0049 35 C23 1.5353 7.6844 1.5807 C.3 1 noname 0.0376 36 C24 1.4878 3.1718 -3.4246 C.2 1 noname 0.0928 37 C25 0.1353 5.0850 -3.5547 C.2 1 noname 0.0005 38 C26 2.4509 8.2993 0.4833 C.3 1 noname -0.0321 39 C27 2.3276 7.2173 2.8469 C.3 1 noname 0.0635 40 C28 3.8637 7.6941 0.4347 C.3 1 noname -0.0166 41 C29 4.5259 7.6046 1.8522 C.3 1 noname 0.1306 42 C30 5.7139 8.4880 2.0382 C.2 1 noname 0.0471 43 H1 0.9533 3.8204 0.5472 H 1 noname 0.0389 44 H2 0.1425 2.0004 3.4589 H 1 noname 0.0286 45 H3 0.6807 3.5196 2.8298 H 1 noname 0.0286 46 H4 -3.2265 1.7787 1.8467 H 1 noname 0.0286 47 H5 -2.0690 1.0045 2.9016 H 1 noname 0.0286 48 H6 -1.6136 5.3567 0.1064 H 1 noname 0.0569 49 H7 -2.7079 4.0346 1.2151 H 1 noname 0.1236 50 H8 -3.9225 2.0416 4.2060 H 1 noname 0.0273 51 H9 -3.6826 3.5717 3.4192 H 1 noname 0.0273 52 H10 -0.8918 4.7651 4.2704 H 1 noname 0.0273 53 H11 0.0608 3.7067 5.2648 H 1 noname 0.0273 54 H12 -2.2542 0.0461 -1.0914 H 1 noname 0.1371 55 H13 -1.0502 2.0765 6.5563 H 1 noname 0.0236 56 H14 -2.6606 1.4178 6.2052 H 1 noname 0.0236 57 H15 -1.3082 1.0886 5.1176 H 1 noname 0.0236 58 H16 -2.1151 4.5245 6.6402 H 1 noname 0.0236 59 H17 -3.6775 3.7433 6.3605 H 1 noname 0.0236 60 H18 -3.1337 5.0450 5.3011 H 1 noname 0.0236 61 H19 1.9700 1.7751 1.5405 H 1 noname 0.0626 62 H20 -0.8371 5.6937 -1.8508 H 1 noname 0.0642 63 H21 -0.2466 -1.7656 -0.9368 H 1 noname 0.0655 64 H22 0.9774 6.4423 0.0152 H 1 noname 0.1314 65 H23 3.1471 -0.2622 1.0563 H 1 noname 0.0638 66 H24 0.8149 8.4586 1.8866 H 1 noname 0.0493 67 H25 -0.2351 5.8500 -4.1067 H 1 noname 0.0839 68 H26 2.0014 8.1772 -0.5103 H 1 noname 0.0284 69 H27 2.5043 9.3755 0.6715 H 1 noname 0.0284 70 H28 1.7548 7.4655 3.7490 H 1 noname 0.0583 71 H29 2.4576 6.1317 2.8638 H 1 noname 0.0583 72 H30 3.8550 6.6998 -0.0229 H 1 noname 0.0299 73 H31 4.3958 8.3418 -0.2602 H 1 noname 0.0299 74 H32 4.8783 6.5674 1.9910 H 1 noname 0.0701 75 H33 5.4831 9.6326 0.3946 H 1 noname 0.1272 76 H34 6.8787 9.9702 1.2890 H 1 noname 0.1272 @BOND 1 1 34 1 2 2 36 1 3 3 30 1 4 4 23 2 5 5 26 2 6 6 39 1 7 6 41 1 8 7 42 2 9 8 13 1 10 8 18 1 11 8 49 1 12 9 23 1 13 9 25 1 14 9 54 1 15 10 26 1 16 35 10 1 17 10 64 1 18 11 36 2 19 11 37 1 20 12 42 1 21 12 75 1 22 12 76 1 23 13 14 1 24 13 16 1 25 13 17 1 26 14 15 1 27 14 22 1 28 14 23 1 29 15 18 1 30 15 24 1 31 15 43 1 32 16 20 1 33 16 46 1 34 16 47 1 35 17 21 1 36 17 44 1 37 17 45 1 38 18 26 1 39 18 48 1 40 19 20 1 41 19 21 1 42 19 27 1 43 19 28 1 44 20 50 1 45 20 51 1 46 21 52 1 47 21 53 1 48 22 25 2 49 22 29 1 50 24 30 2 51 24 31 1 52 25 32 1 53 27 58 1 54 27 59 1 55 27 60 1 56 28 55 1 57 28 56 1 58 28 57 1 59 29 33 2 60 29 61 1 61 30 36 1 62 31 37 2 63 31 62 1 64 32 34 2 65 32 63 1 66 33 34 1 67 33 65 1 68 35 38 1 69 35 39 1 70 35 66 1 71 37 67 1 72 38 40 1 73 38 68 1 74 38 69 1 75 39 70 1 76 39 71 1 77 40 41 1 78 40 72 1 79 40 73 1 80 41 42 1 81 41 74 1 @SUBSTRUCTURE 1 noname 1