@MOLECULE 90478350 90 93 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1783 -3.2421 -1.5859 Cl 1 noname -0.1160 2 Cl2 2.0337 -1.3362 0.6650 Cl 1 noname -0.1209 3 O1 3.9497 -6.5517 -0.2371 O.3 1 noname -0.1959 4 O2 2.5026 -6.8138 2.0432 O.2 1 noname -0.2773 5 O3 -0.0635 -8.1434 2.0319 O.3 1 noname -0.2005 6 O4 6.0140 -7.3608 -0.1711 O.2 1 noname -0.2531 7 O5 4.9503 1.8703 -5.1734 O.2 1 noname -0.3034 8 O6 -1.8583 -9.1594 2.9368 O.2 1 noname -0.2525 9 C1 2.1707 -4.7623 -0.2954 C.3 1 noname 0.0094 10 C2 2.4032 -4.4830 -1.8313 C.3 1 noname -0.0277 11 C3 2.3899 -2.9721 -2.1688 C.3 1 noname -0.0157 12 C4 2.4939 -6.3315 -0.2901 C.3 1 noname 0.1464 13 C5 3.6721 -2.2447 -1.5180 C.3 1 noname 0.0766 14 C6 1.5201 -5.5137 -2.5444 C.3 1 noname -0.0436 15 C7 1.8750 -6.7825 -1.7296 C.3 1 noname -0.0062 16 C8 3.0730 -3.8129 0.5918 C.3 1 noname -0.0260 17 C9 3.3606 -2.3523 0.0638 C.3 1 noname 0.0549 18 C10 4.0063 -0.8001 -2.2626 C.3 1 noname 0.0281 19 C11 2.0899 -2.6070 -3.6383 C.3 1 noname -0.0446 20 C12 0.7177 -4.3855 0.2179 C.3 1 noname -0.0561 21 C13 1.7876 -1.0961 -3.6283 C.3 1 noname -0.0303 22 C14 3.0511 -0.4348 -3.4000 C.2 1 noname -0.0285 23 C15 1.9354 -7.0254 0.9434 C.2 1 noname 0.1757 24 C16 2.6948 -7.5758 -2.7836 C.3 1 noname -0.0593 25 C17 3.9927 0.3766 -1.2421 C.3 1 noname -0.0505 26 C18 5.3916 -0.6496 -2.8497 C.2 1 noname -0.0386 27 C19 3.3776 0.4295 -4.3956 C.2 1 noname 0.0218 28 C20 0.6986 -7.8401 0.8857 C.3 1 noname 0.1179 29 C21 5.6820 0.1299 -3.9079 C.2 1 noname 0.0167 30 C22 4.7936 -7.6577 -0.2765 C.2 1 noname 0.1442 31 C23 4.6771 0.8566 -4.4969 C.2 1 noname 0.0642 32 C24 4.4387 -9.0716 -0.5847 C.3 1 noname 0.0337 33 C25 3.3172 -9.8475 0.1571 C.3 1 noname -0.0439 34 C26 -1.1824 -8.8905 1.9203 C.2 1 noname 0.1437 35 C27 3.2199 -11.2665 -0.4066 C.3 1 noname -0.0530 36 C28 -1.6030 -9.3843 0.6123 C.3 1 noname 0.0446 37 C29 2.1146 -12.0311 0.3244 C.3 1 noname -0.0561 38 C30 -1.6454 -10.9135 0.6340 C.3 1 noname -0.0439 39 C31 -2.9951 -8.8401 0.2852 C.3 1 noname -0.0439 40 C32 2.0174 -13.4501 -0.2393 C.3 1 noname -0.0654 41 C33 -2.9527 -7.3108 0.2635 C.3 1 noname -0.0646 42 C34 -2.0862 -11.4310 -0.7367 C.3 1 noname -0.0646 43 H1 3.3774 -4.8336 -2.1766 H 1 noname 0.0313 44 H2 1.4787 -2.6260 -1.6629 H 1 noname 0.0325 45 H3 0.4708 -5.2632 -2.3882 H 1 noname 0.0273 46 H4 1.7138 -5.6024 -3.6134 H 1 noname 0.0273 47 H5 0.9600 -7.3535 -1.6539 H 1 noname 0.0334 48 H6 2.6630 -3.7604 1.6004 H 1 noname 0.0289 49 H7 4.0494 -4.2971 0.6079 H 1 noname 0.0289 50 H8 4.2281 -1.9962 0.6274 H 1 noname 0.0490 51 H9 1.2080 -3.1518 -3.9753 H 1 noname 0.0273 52 H10 2.9582 -2.8578 -4.2476 H 1 noname 0.0273 53 H11 0.6395 -4.6074 1.2822 H 1 noname 0.0237 54 H12 -0.0235 -4.9675 -0.3299 H 1 noname 0.0237 55 H13 0.5387 -3.3229 0.0542 H 1 noname 0.0237 56 H14 1.1048 -0.8676 -2.8100 H 1 noname 0.0313 57 H15 1.3774 -0.7451 -4.5752 H 1 noname 0.0313 58 H16 2.0750 -7.7624 -3.6606 H 1 noname 0.0234 59 H17 3.0141 -8.5261 -2.3555 H 1 noname 0.0234 60 H18 3.5706 -6.9958 -3.0744 H 1 noname 0.0234 61 H19 4.2150 1.3095 -1.7601 H 1 noname 0.0243 62 H20 3.0085 0.4441 -0.7785 H 1 noname 0.0243 63 H21 4.7450 0.1997 -0.4734 H 1 noname 0.0243 64 H22 6.1844 -1.1023 -2.4613 H 1 noname 0.0587 65 H23 2.7596 0.7227 -5.1340 H 1 noname 0.0663 66 H24 0.0434 -7.4514 0.1062 H 1 noname 0.0657 67 H25 0.9788 -8.7851 0.4204 H 1 noname 0.0657 68 H26 6.6079 0.1912 -4.2679 H 1 noname 0.0660 69 H27 4.3101 -9.1877 -1.6608 H 1 noname 0.0372 70 H28 5.3588 -9.6432 -0.4626 H 1 noname 0.0372 71 H29 2.3659 -9.3344 0.0159 H 1 noname 0.0272 72 H30 3.5502 -9.8943 1.2209 H 1 noname 0.0272 73 H31 2.9869 -11.2196 -1.4704 H 1 noname 0.0266 74 H32 4.1712 -11.7796 -0.2654 H 1 noname 0.0266 75 H33 -0.8951 -9.0512 -0.1467 H 1 noname 0.0408 76 H34 1.1633 -11.5181 0.1832 H 1 noname 0.0264 77 H35 2.3477 -12.0780 1.3882 H 1 noname 0.0264 78 H36 -2.3533 -11.2466 1.3929 H 1 noname 0.0272 79 H37 -0.6537 -11.3012 0.8670 H 1 noname 0.0272 80 H38 -3.7030 -9.1732 1.0442 H 1 noname 0.0272 81 H39 -3.3091 -9.2087 -0.6913 H 1 noname 0.0272 82 H40 1.2299 -13.9949 0.2815 H 1 noname 0.0230 83 H41 1.7843 -13.4033 -1.3031 H 1 noname 0.0230 84 H42 2.9686 -13.9632 -0.0981 H 1 noname 0.0230 85 H43 -3.9444 -6.9231 0.0305 H 1 noname 0.0231 86 H44 -2.6387 -6.9422 1.2400 H 1 noname 0.0231 87 H45 -2.1164 -12.5205 -0.7213 H 1 noname 0.0231 88 H46 -3.0779 -11.0433 -0.9697 H 1 noname 0.0231 89 H47 -1.3783 -11.0979 -1.4957 H 1 noname 0.0231 90 H48 -2.2448 -6.9777 -0.4954 H 1 noname 0.0231 @BOND 1 13 1 1 2 17 2 1 3 12 3 1 4 3 30 1 5 4 23 2 6 5 28 1 7 5 34 1 8 6 30 2 9 7 31 2 10 8 34 2 11 9 10 1 12 9 12 1 13 9 16 1 14 9 20 1 15 10 11 1 16 10 14 1 17 10 43 1 18 11 13 1 19 11 19 1 20 11 44 1 21 12 15 1 22 12 23 1 23 13 17 1 24 13 18 1 25 14 15 1 26 14 45 1 27 14 46 1 28 15 24 1 29 15 47 1 30 16 17 1 31 16 48 1 32 16 49 1 33 17 50 1 34 18 22 1 35 18 25 1 36 18 26 1 37 19 21 1 38 19 51 1 39 19 52 1 40 20 53 1 41 20 54 1 42 20 55 1 43 21 22 1 44 21 56 1 45 21 57 1 46 22 27 2 47 23 28 1 48 24 58 1 49 24 59 1 50 24 60 1 51 25 61 1 52 25 62 1 53 25 63 1 54 26 29 2 55 26 64 1 56 27 31 1 57 27 65 1 58 28 66 1 59 28 67 1 60 29 31 1 61 29 68 1 62 30 32 1 63 32 33 1 64 32 69 1 65 32 70 1 66 33 35 1 67 33 71 1 68 33 72 1 69 34 36 1 70 35 37 1 71 35 73 1 72 35 74 1 73 36 38 1 74 36 39 1 75 36 75 1 76 37 40 1 77 37 76 1 78 37 77 1 79 38 42 1 80 38 78 1 81 38 79 1 82 39 41 1 83 39 80 1 84 39 81 1 85 40 82 1 86 40 83 1 87 40 84 1 88 41 85 1 89 41 86 1 90 41 90 1 91 42 87 1 92 42 88 1 93 42 89 1 @SUBSTRUCTURE 1 noname 1