@MOLECULE 116049 61 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4608 -1.2068 2.9899 Cl 1 noname -0.0699 2 C1 1.8299 -0.7936 3.1135 C.2 1 noname 0.0426 3 C2 1.3147 -0.1437 4.2761 C.2 1 noname 0.0570 4 C3 0.9130 -1.0788 2.0637 C.2 1 noname 0.0130 5 C4 -0.0563 0.2074 4.4587 C.2 1 noname 0.0426 6 C5 2.2398 0.3093 5.3299 C.2 1 noname 0.0347 7 C6 -0.4770 -0.7311 2.1840 C.2 1 noname 0.0026 8 Cl2 -0.5926 0.9378 5.8817 Cl 1 noname -0.0699 9 C7 -0.9510 -0.0826 3.3951 C.2 1 noname 0.0130 10 O1 2.4448 -0.3805 6.3519 O.2 1 noname -0.2910 11 N1 2.9230 1.6210 5.1329 N.3 1 noname -0.0631 12 C8 -1.4194 -1.0227 1.1218 C.2 1 noname 0.0476 13 C9 3.5272 2.0475 6.4275 C.3 1 noname 0.0189 14 C10 2.2338 2.6886 4.3036 C.3 1 noname 0.0189 15 N2 -2.5070 -0.1798 1.0735 N.2 1 noname -0.2221 16 C11 -1.3409 -2.0996 0.1630 C.2 1 noname 0.0407 17 C12 2.5957 2.9703 7.2810 C.3 1 noname 0.0116 18 C13 1.7112 3.9346 5.0737 C.3 1 noname 0.0116 19 C14 -3.5470 -0.3071 0.2013 C.2 1 noname 0.0454 20 C15 -0.3934 -3.0161 0.0175 C.1 1 noname -0.0101 21 C16 -2.4287 -2.2136 -0.7243 C.2 1 noname 0.0370 22 N3 1.4937 3.6402 6.5158 N.3 1 noname -0.3009 23 N4 -3.4756 -1.3433 -0.6820 N.2 1 noname -0.2308 24 C17 0.4521 -3.8617 -0.1463 C.1 1 noname -0.0269 25 C18 -2.4343 -3.2891 -1.7118 C.3 1 noname 0.0467 26 C19 1.0939 4.8642 7.2082 C.3 1 noname -0.0045 27 C20 1.3952 -4.7864 -0.3127 C.2 1 noname -0.0258 28 C21 -3.6592 -4.1786 -1.4901 C.3 1 noname -0.0597 29 C22 0.6004 4.5168 8.6142 C.3 1 noname -0.0524 30 C23 2.6236 -4.6943 0.4141 C.2 1 noname 0.0129 31 C24 1.2091 -5.8897 -1.2116 C.2 1 noname -0.0243 32 N5 3.5672 -5.6820 0.2055 N.2 1 noname -0.2633 33 C25 2.1976 -6.8980 -1.4110 C.2 1 noname -0.0315 34 C26 3.3954 -6.7464 -0.6578 C.2 1 noname 0.0173 35 N6 4.3741 -7.6524 -0.7883 N.3 1 noname -0.1209 36 H1 1.2783 -1.5673 1.1603 H 1 noname 0.0645 37 H2 -1.9997 0.1922 3.5082 H 1 noname 0.0645 38 H3 3.6604 1.1253 6.9930 H 1 noname 0.0449 39 H4 4.3943 2.6465 6.1494 H 1 noname 0.0449 40 H5 3.0068 3.0594 3.6304 H 1 noname 0.0449 41 H6 1.3486 2.1977 3.8993 H 1 noname 0.0449 42 H7 2.0847 2.3199 7.9910 H 1 noname 0.0444 43 H8 3.2194 3.7879 7.6422 H 1 noname 0.0444 44 H9 2.5026 4.6836 5.0459 H 1 noname 0.0444 45 H10 0.7250 4.1686 4.6727 H 1 noname 0.0444 46 H11 -4.3908 0.3829 0.2098 H 1 noname 0.1061 47 H12 -2.5501 -2.8050 -2.6815 H 1 noname 0.0329 48 H13 -1.5490 -3.8904 -1.5051 H 1 noname 0.0329 49 H14 2.0013 5.4584 7.3157 H 1 noname 0.0427 50 H15 0.2454 5.2610 6.6507 H 1 noname 0.0427 51 H16 -3.8297 -4.3023 -0.4207 H 1 noname 0.0234 52 H17 -4.5333 -3.7134 -1.9459 H 1 noname 0.0234 53 H18 -3.4874 -5.1537 -1.9459 H 1 noname 0.0234 54 H19 0.5605 3.4335 8.7279 H 1 noname 0.0243 55 H20 1.2844 4.9347 9.3529 H 1 noname 0.0243 56 H21 -0.3951 4.9347 8.7634 H 1 noname 0.0243 57 H22 2.8367 -3.8863 1.1139 H 1 noname 0.0853 58 H23 0.2748 -5.9652 -1.7680 H 1 noname 0.0637 59 H24 2.0470 -7.7323 -2.0961 H 1 noname 0.0656 60 H25 4.1487 -8.6357 -0.8376 H 1 noname 0.1257 61 H26 5.3371 -7.3520 -0.8376 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 22 1 23 18 22 1 24 19 23 2 25 20 24 3 26 21 25 1 27 21 23 1 28 22 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 2 33 27 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 4 36 1 40 9 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 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 57 1 61 31 58 1 62 33 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1