@MOLECULE 71312808 94 100 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.9091 -6.7993 0.1409 Cl 1 noname -0.0757 2 Cl2 1.8041 -5.5238 2.3848 Cl 1 noname -0.0825 3 O1 -4.4726 -4.1831 0.7770 O.3 1 noname -0.3362 4 O2 -4.7487 -3.9018 3.0559 O.3 1 noname -0.3416 5 O3 -2.6439 -2.0841 -0.3155 O.3 1 noname -0.2667 6 O4 -1.6940 -2.0981 -2.8423 O.3 1 noname -0.1999 7 O5 5.1910 -2.0889 -4.3837 O.2 1 noname -0.2963 8 O6 2.2043 -9.1866 1.4381 O.2 1 noname -0.2963 9 N1 2.3111 0.1376 -1.3715 N.3 1 noname -0.1339 10 N2 4.3101 -0.4087 -3.1862 N.3 1 noname -0.0694 11 N3 0.0854 -7.4490 -2.5898 N.3 1 noname -0.1354 12 N4 -5.1315 -6.8199 3.3633 N.3 1 noname -0.0424 13 N5 0.9601 -9.1268 -0.4278 N.3 1 noname -0.0694 14 N6 -5.0910 -7.4433 5.4561 N.2 1 noname -0.2420 15 C1 -4.1866 -4.7818 2.0543 C.3 1 noname 0.2132 16 C2 -4.6515 -2.7820 1.0039 C.3 1 noname 0.1087 17 C3 -5.1092 -2.6663 2.4463 C.3 1 noname 0.0792 18 C4 -5.0208 -6.0998 2.1309 C.3 1 noname -0.0206 19 C5 -2.6919 -5.0068 2.1651 C.2 1 noname 0.0071 20 C6 -3.3872 -1.9315 0.9055 C.3 1 noname 0.0822 21 C7 3.3468 -0.7277 -0.8275 C.3 1 noname 0.0164 22 C8 2.6650 1.2905 -2.1761 C.3 1 noname 0.0164 23 C9 3.8642 1.0227 -3.1340 C.3 1 noname 0.0190 24 C10 4.2012 -1.3032 -1.9867 C.3 1 noname 0.0190 25 C11 -0.8098 -8.5534 -2.2546 C.3 1 noname 0.0164 26 C12 1.5294 -7.7080 -2.5484 C.3 1 noname 0.0164 27 C13 -0.2478 -9.5682 -1.1929 C.3 1 noname 0.0190 28 C14 1.9079 -8.1739 -1.0983 C.3 1 noname 0.0190 29 C15 0.9921 -0.1842 -1.1601 C.2 1 noname -0.0335 30 C16 -2.0166 -5.9295 1.2779 C.2 1 noname 0.0188 31 C17 -1.9150 -4.2582 3.1257 C.2 1 noname -0.0192 32 C18 -1.5369 -1.2660 -0.5378 C.2 1 noname 0.0000 33 C19 -0.4391 -6.1624 -2.7373 C.2 1 noname -0.0384 34 C20 0.1776 -0.6757 -2.2316 C.2 1 noname -0.0210 35 C21 -1.0825 -1.2527 -1.9020 C.2 1 noname 0.0271 36 C22 0.4816 -0.0987 0.1714 C.2 1 noname -0.0624 37 C23 4.8157 -0.8980 -4.3267 C.2 1 noname 0.0410 38 C24 -0.7742 -0.6334 0.5041 C.2 1 noname -0.0224 39 C25 -5.6557 -8.0507 3.4161 C.2 1 noname -0.0703 40 C26 -4.7860 -6.4493 4.6110 C.2 1 noname -0.0477 41 C27 1.1890 -9.5679 0.8167 C.2 1 noname 0.0410 42 C28 -0.6027 -6.1110 1.3556 C.2 1 noname 0.0107 43 C29 -0.4973 -4.4102 3.1995 C.2 1 noname -0.0195 44 C30 -1.4449 -5.7750 -3.7071 C.2 1 noname -0.0541 45 C31 0.0907 -5.2300 -1.7922 C.2 1 noname -0.0541 46 C32 0.1292 -5.3367 2.3083 C.2 1 noname -0.0014 47 C33 -1.3206 -3.4668 -2.8045 C.2 1 noname -0.0282 48 C34 -5.6272 -8.4473 4.7484 C.2 1 noname 0.0083 49 C35 -1.8922 -4.4104 -3.7361 C.2 1 noname -0.0253 50 C36 -0.3449 -3.9128 -1.8374 C.2 1 noname -0.0253 51 C37 4.9282 -0.0400 -5.5026 C.3 1 noname 0.0097 52 C38 0.2524 -10.4939 1.4467 C.3 1 noname 0.0097 53 H1 -5.4028 -2.3680 0.3332 H 1 noname 0.0653 54 H2 -6.1925 -2.5492 2.4755 H 1 noname 0.0596 55 H3 -4.6758 -1.8056 2.9557 H 1 noname 0.0596 56 H4 -6.0158 -5.9243 1.7220 H 1 noname 0.0533 57 H5 -4.6164 -6.8034 1.4032 H 1 noname 0.0533 58 H6 -3.6439 -0.8815 1.0458 H 1 noname 0.0600 59 H7 -2.7053 -2.2146 1.7073 H 1 noname 0.0600 60 H8 2.8839 -1.5462 -0.2763 H 1 noname 0.0448 61 H9 3.9851 -0.1529 -0.1564 H 1 noname 0.0448 62 H10 1.7993 1.6074 -2.7576 H 1 noname 0.0448 63 H11 2.9250 2.1281 -1.5288 H 1 noname 0.0448 64 H12 3.7986 -2.2697 -2.2896 H 1 noname 0.0449 65 H13 3.6094 1.3608 -4.1384 H 1 noname 0.0449 66 H14 4.7370 1.6026 -2.8340 H 1 noname 0.0449 67 H15 5.1991 -1.5721 -1.6403 H 1 noname 0.0449 68 H16 1.7777 -8.4958 -3.2596 H 1 noname 0.0448 69 H17 2.1040 -6.8145 -2.7923 H 1 noname 0.0448 70 H18 -1.7635 -8.1556 -1.9078 H 1 noname 0.0448 71 H19 -1.0358 -9.1164 -3.1602 H 1 noname 0.0448 72 H20 2.0552 -7.3006 -0.4629 H 1 noname 0.0449 73 H21 2.9064 -8.6111 -1.0932 H 1 noname 0.0449 74 H22 -1.0401 -9.8404 -0.4956 H 1 noname 0.0449 75 H23 0.0393 -10.4992 -1.6815 H 1 noname 0.0449 76 H24 -2.3856 -3.6125 3.7597 H 1 noname 0.0628 77 H25 0.4904 -0.6144 -3.2005 H 1 noname 0.0668 78 H26 1.0387 0.3585 0.8933 H 1 noname 0.0640 79 H27 -1.1343 -0.5745 1.4566 H 1 noname 0.0651 80 H28 -6.0089 -8.5942 2.6285 H 1 noname 0.0808 81 H29 -4.3619 -5.5585 4.8700 H 1 noname 0.1015 82 H30 -0.1267 -6.7766 0.7466 H 1 noname 0.0653 83 H31 0.0534 -3.8729 3.8692 H 1 noname 0.0638 84 H32 -1.8286 -6.4603 -4.3579 H 1 noname 0.0640 85 H33 0.7761 -5.5269 -1.0976 H 1 noname 0.0640 86 H34 -5.9544 -9.3393 5.1194 H 1 noname 0.0853 87 H35 -2.6027 -4.1125 -4.4046 H 1 noname 0.0650 88 H36 0.0342 -3.2416 -1.1694 H 1 noname 0.0650 89 H37 4.3410 -0.4624 -6.3180 H 1 noname 0.0324 90 H38 4.5541 0.9554 -5.2632 H 1 noname 0.0324 91 H39 5.9733 0.0275 -5.8045 H 1 noname 0.0324 92 H40 -0.1484 -10.0436 2.3548 H 1 noname 0.0324 93 H41 -0.5639 -10.7101 0.7575 H 1 noname 0.0324 94 H42 0.7703 -11.4195 1.6982 H 1 noname 0.0324 @BOND 1 1 30 1 2 2 46 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 20 1 8 5 32 1 9 6 35 1 10 6 47 1 11 7 37 2 12 8 41 2 13 9 21 1 14 9 22 1 15 9 29 1 16 10 23 1 17 10 24 1 18 10 37 1 19 11 25 1 20 11 26 1 21 11 33 1 22 12 18 1 23 12 39 1 24 12 40 1 25 13 27 1 26 13 28 1 27 13 41 1 28 14 40 2 29 14 48 1 30 15 18 1 31 15 19 1 32 16 17 1 33 16 20 1 34 16 53 1 35 17 54 1 36 17 55 1 37 18 56 1 38 18 57 1 39 19 30 2 40 19 31 1 41 20 58 1 42 20 59 1 43 21 24 1 44 21 60 1 45 21 61 1 46 22 23 1 47 22 62 1 48 22 63 1 49 23 65 1 50 23 66 1 51 24 64 1 52 24 67 1 53 25 27 1 54 25 70 1 55 25 71 1 56 26 28 1 57 26 68 1 58 26 69 1 59 27 74 1 60 27 75 1 61 28 72 1 62 28 73 1 63 29 34 2 64 29 36 1 65 30 42 1 66 31 43 2 67 31 76 1 68 32 35 2 69 32 38 1 70 33 44 2 71 33 45 1 72 34 35 1 73 34 77 1 74 36 38 2 75 36 78 1 76 37 51 1 77 38 79 1 78 39 48 2 79 39 80 1 80 40 81 1 81 41 52 1 82 42 46 2 83 42 82 1 84 43 46 1 85 43 83 1 86 44 49 1 87 44 84 1 88 45 50 2 89 45 85 1 90 47 49 2 91 47 50 1 92 48 86 1 93 49 87 1 94 50 88 1 95 51 89 1 96 51 90 1 97 51 91 1 98 52 92 1 99 52 93 1 100 52 94 1 @SUBSTRUCTURE 1 noname 1