@MOLECULE 116056 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4766 -1.0678 2.8014 Cl 1 noname -0.0699 2 C1 1.8445 -0.7112 3.0359 C.2 1 noname 0.0426 3 C2 1.3983 -0.0649 4.2227 C.2 1 noname 0.0570 4 C3 0.8754 -1.0463 2.0563 C.2 1 noname 0.0130 5 C4 0.0217 0.2275 4.4955 C.2 1 noname 0.0426 6 C5 2.4582 0.2891 5.1847 C.2 1 noname 0.0342 7 C6 -0.5124 -0.7529 2.2601 C.2 1 noname 0.0026 8 Cl2 -0.4470 0.9489 5.9466 Cl 1 noname -0.0699 9 C7 -0.9382 -0.1134 3.4958 C.2 1 noname 0.0130 10 O1 2.9134 -0.5918 5.9458 O.2 1 noname -0.2911 11 N1 3.0009 1.6835 5.2685 N.3 1 noname -0.0648 12 C8 -1.4639 -1.0715 1.2136 C.2 1 noname 0.0476 13 C9 3.2487 2.0607 6.6926 C.3 1 noname 0.0064 14 C10 2.3928 2.8008 4.4666 C.3 1 noname 0.0064 15 N2 -2.5601 -0.2450 1.1679 N.2 1 noname -0.2221 16 C11 -1.3600 -2.1350 0.2412 C.2 1 noname 0.0407 17 C12 1.9290 2.4370 7.4378 C.3 1 noname -0.0348 18 C13 1.0658 3.3609 5.0689 C.3 1 noname -0.0348 19 C14 -3.5814 -0.3712 0.2709 C.2 1 noname 0.0454 20 C15 -0.4005 -3.0368 0.0905 C.1 1 noname -0.0101 21 C16 -2.4253 -2.2472 -0.6687 C.2 1 noname 0.0370 22 C17 1.0989 3.4802 6.6271 C.3 1 noname -0.0156 23 N3 -3.4813 -1.3891 -0.6320 N.2 1 noname -0.2308 24 C18 0.4531 -3.8728 -0.0797 C.1 1 noname -0.0269 25 C19 -2.3988 -3.3058 -1.6738 C.3 1 noname 0.0467 26 C20 1.5316 4.8937 7.0214 C.3 1 noname 0.0461 27 C21 1.4026 -4.7890 -0.2529 C.2 1 noname -0.0258 28 C22 -3.6177 -4.2125 -1.4919 C.3 1 noname -0.0597 29 O2 1.3081 5.0872 8.4102 O.3 1 noname -0.3959 30 C23 2.6299 -4.6926 0.4742 C.2 1 noname 0.0129 31 C24 1.2248 -5.8875 -1.1595 C.2 1 noname -0.0243 32 N4 3.5806 -5.6716 0.2585 N.2 1 noname -0.2633 33 C25 2.2206 -6.8869 -1.3662 C.2 1 noname -0.0315 34 C26 3.4171 -6.7315 -0.6122 C.2 1 noname 0.0173 35 N5 4.4027 -7.6290 -0.7491 N.3 1 noname -0.1209 36 H1 1.2004 -1.5344 1.1375 H 1 noname 0.0645 37 H2 -1.9892 0.1131 3.6749 H 1 noname 0.0645 38 H3 3.6375 1.1599 7.1673 H 1 noname 0.0435 39 H4 3.8600 2.9622 6.6512 H 1 noname 0.0435 40 H5 3.1204 3.6112 4.5114 H 1 noname 0.0435 41 H6 2.1337 2.3534 3.5070 H 1 noname 0.0435 42 H7 1.3276 1.5288 7.4765 H 1 noname 0.0283 43 H8 2.2276 2.9327 8.3615 H 1 noname 0.0283 44 H9 0.9719 4.3792 4.6916 H 1 noname 0.0283 45 H10 0.2978 2.6220 4.8404 H 1 noname 0.0283 46 H11 -4.4346 0.3072 0.2754 H 1 noname 0.1061 47 H12 0.0709 3.2702 6.9225 H 1 noname 0.0327 48 H13 -2.5005 -2.8068 -2.6375 H 1 noname 0.0329 49 H14 -1.5110 -3.9008 -1.4592 H 1 noname 0.0329 50 H15 2.6110 4.9660 6.8877 H 1 noname 0.0566 51 H16 0.8717 5.6013 6.5193 H 1 noname 0.0566 52 H17 -3.8092 -4.3548 -0.4284 H 1 noname 0.0234 53 H18 -4.4874 -3.7501 -1.9589 H 1 noname 0.0234 54 H19 -3.4251 -5.1783 -1.9589 H 1 noname 0.0234 55 H20 1.2381 4.2341 8.8450 H 1 noname 0.2100 56 H21 2.8368 -3.8879 1.1797 H 1 noname 0.0853 57 H22 0.2911 -5.9663 -1.7163 H 1 noname 0.0637 58 H23 2.0762 -7.7174 -2.0571 H 1 noname 0.0656 59 H24 4.1852 -8.6140 -0.8006 H 1 noname 0.1257 60 H25 5.3630 -7.3206 -0.8006 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 22 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 31 57 1 61 33 58 1 62 35 59 1 63 35 60 1 @SUBSTRUCTURE 1 noname 1