@MOLECULE 115941 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.7466 1.9598 2.1187 Cl 1 noname -0.0714 2 C1 1.0767 2.0272 1.8889 C.2 1 noname 0.0350 3 C2 0.4248 3.2167 1.4693 C.2 1 noname 0.0289 4 C3 0.2474 0.9027 2.1031 C.2 1 noname 0.0134 5 C4 1.3044 4.3617 1.2683 C.2 1 noname 0.0248 6 C5 -0.9902 3.3382 1.2525 C.2 1 noname -0.0010 7 C6 -1.1782 0.9516 1.9020 C.2 1 noname -0.0049 8 O1 2.2527 4.6778 2.0188 O.2 1 noname -0.2931 9 N1 0.9154 5.0835 0.0637 N.3 1 noname -0.0676 10 C7 -1.7831 2.1837 1.4569 C.2 1 noname -0.0162 11 C8 -2.0239 -0.2075 2.1513 C.2 1 noname 0.0475 12 C9 1.8391 6.1676 -0.1161 C.3 1 noname 0.0191 13 C10 -0.1740 4.7725 -0.7757 C.3 1 noname -0.0054 14 N2 -3.3768 -0.0742 1.9156 N.2 1 noname -0.2227 15 C11 -1.5735 -1.5008 2.6344 C.2 1 noname 0.0402 16 C12 1.3484 7.0159 -1.2982 C.3 1 noname 0.0190 17 C13 -4.2930 -1.0654 2.1034 C.2 1 noname 0.0454 18 C14 -0.3444 -1.8146 2.9163 C.1 1 noname -0.0101 19 C15 -2.5337 -2.5165 2.8230 C.2 1 noname 0.0369 20 N3 2.3678 7.9736 -1.8503 N.3 1 noname -0.0693 21 N4 -3.8463 -2.2714 2.5550 N.2 1 noname -0.2313 22 C16 0.8200 -1.9758 3.1427 C.1 1 noname -0.0269 23 C17 -2.1204 -3.8310 3.3057 C.3 1 noname 0.0467 24 C18 1.6321 9.0221 -2.6047 C.2 1 noname 0.0423 25 C19 3.0865 8.7918 -0.8317 C.3 1 noname 0.0063 26 C20 2.0944 -2.0480 3.3634 C.2 1 noname -0.0258 27 C21 -2.4911 -4.8943 2.2700 C.3 1 noname -0.0597 28 O2 1.0908 8.8537 -3.7188 O.2 1 noname -0.2953 29 C22 1.6324 10.3547 -1.8115 C.3 1 noname 0.0226 30 C23 2.2621 10.0096 -0.4795 C.3 1 noname -0.0316 31 C24 2.6235 -1.6771 4.6302 C.2 1 noname 0.0129 32 C25 2.9788 -2.5052 2.3359 C.2 1 noname -0.0243 33 N5 3.9823 -1.8027 4.8117 N.2 1 noname -0.2633 34 C26 4.3830 -2.6268 2.5473 C.2 1 noname -0.0315 35 C27 4.8526 -2.2575 3.8361 C.2 1 noname 0.0173 36 N6 6.1605 -2.3511 4.1121 N.3 1 noname -0.1209 37 H1 0.7184 -0.0239 2.4311 H 1 noname 0.0645 38 H2 -1.4481 4.2775 0.9424 H 1 noname 0.0631 39 H3 -2.8557 2.2431 1.2722 H 1 noname 0.0629 40 H4 1.7714 6.7723 0.7883 H 1 noname 0.0449 41 H5 2.7879 5.7099 -0.3959 H 1 noname 0.0449 42 H6 -1.0430 4.5244 -0.1663 H 1 noname 0.0399 43 H7 -0.4049 5.6321 -1.4048 H 1 noname 0.0399 44 H8 0.0837 3.9205 -1.4048 H 1 noname 0.0399 45 H9 1.1453 6.3154 -2.1082 H 1 noname 0.0449 46 H10 0.5479 7.6438 -0.9070 H 1 noname 0.0449 47 H11 -5.3505 -0.8988 1.8987 H 1 noname 0.1061 48 H12 -1.0328 -3.7985 3.3695 H 1 noname 0.0329 49 H13 -2.7133 -4.0218 4.2002 H 1 noname 0.0329 50 H14 3.1495 8.1796 0.0679 H 1 noname 0.0435 51 H15 3.9969 9.1519 -1.3108 H 1 noname 0.0435 52 H16 -2.8082 -5.8037 2.7804 H 1 noname 0.0234 53 H17 -3.3050 -4.5254 1.6458 H 1 noname 0.0234 54 H18 -1.6243 -5.1113 1.6458 H 1 noname 0.0234 55 H19 2.3011 11.0510 -2.3175 H 1 noname 0.0361 56 H20 0.5969 10.6358 -1.6193 H 1 noname 0.0361 57 H21 1.4715 9.7027 0.2052 H 1 noname 0.0284 58 H22 2.9415 10.8154 -0.2015 H 1 noname 0.0284 59 H23 2.0014 -1.3047 5.4440 H 1 noname 0.0853 60 H24 2.5697 -2.7693 1.3608 H 1 noname 0.0637 61 H25 5.0584 -2.9815 1.7687 H 1 noname 0.0656 62 H26 6.5910 -3.2588 4.2161 H 1 noname 0.1257 63 H27 6.7159 -1.5139 4.2161 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 14 17 1 18 15 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 3 23 19 23 1 24 19 21 1 25 20 24 1 26 20 25 1 27 22 26 1 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 26 31 2 33 26 32 1 34 29 30 1 35 31 33 1 36 32 34 2 37 33 35 2 38 34 35 1 39 35 36 1 40 4 37 1 41 6 38 1 42 10 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 13 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 23 48 1 52 23 49 1 53 25 50 1 54 25 51 1 55 27 52 1 56 27 53 1 57 27 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 34 61 1 65 36 62 1 66 36 63 1 @SUBSTRUCTURE 1 noname 1