@MOLECULE 115930 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5097 1.0605 -2.0920 Cl 1 noname -0.0707 2 C1 0.7446 1.1955 -0.5946 C.2 1 noname 0.0391 3 C2 0.9634 2.3240 0.2472 C.2 1 noname 0.0305 4 C3 -0.1394 0.1904 -0.1282 C.2 1 noname 0.0143 5 C4 1.9167 3.3281 -0.2428 C.2 1 noname 0.0612 6 C5 0.3616 2.4851 1.5328 C.2 1 noname 0.0034 7 C6 -0.7919 0.3078 1.1424 C.2 1 noname -0.0011 8 O1 3.0887 2.9845 -0.5090 O.2 1 noname -0.2802 9 N1 1.5077 4.7575 -0.4289 N.3 1 noname 0.0249 10 C7 -0.5317 1.4754 1.9699 C.2 1 noname -0.0152 11 C8 -1.6931 -0.7397 1.5939 C.2 1 noname 0.0475 12 O2 2.6357 5.5000 -0.6594 O.3 1 noname -0.3006 13 C9 0.8158 5.4572 0.6794 C.3 1 noname 0.0350 14 N2 -2.3199 -0.4708 2.7884 N.2 1 noname -0.2225 15 C10 -1.9752 -2.0006 0.9408 C.2 1 noname 0.0404 16 C11 3.0773 6.0702 0.5865 C.3 1 noname 0.0705 17 C12 1.8002 6.4197 1.3355 C.3 1 noname -0.0119 18 C13 -3.1877 -1.3117 3.4157 C.2 1 noname 0.0454 19 C14 -1.5120 -2.5022 -0.1987 C.1 1 noname -0.0101 20 C15 -2.8741 -2.8508 1.6066 C.2 1 noname 0.0369 21 N3 -3.4402 -2.4965 2.7922 N.2 1 noname -0.2311 22 C16 -1.1208 -3.0023 -1.2254 C.1 1 noname -0.0269 23 C17 -3.2081 -4.1425 1.0135 C.3 1 noname 0.0467 24 C18 -0.6826 -3.5367 -2.3611 C.2 1 noname -0.0258 25 C19 -2.8087 -5.2637 1.9750 C.3 1 noname -0.0597 26 C20 -0.2751 -2.6887 -3.4374 C.2 1 noname 0.0129 27 C21 -0.6011 -4.9586 -2.5347 C.2 1 noname -0.0243 28 N4 0.1770 -3.2942 -4.5935 N.2 1 noname -0.2633 29 C22 -0.1307 -5.5616 -3.7380 C.2 1 noname -0.0315 30 C23 0.2585 -4.6622 -4.7695 C.2 1 noname 0.0173 31 N5 0.7120 -5.1504 -5.9321 N.3 1 noname -0.1209 32 H1 -0.3196 -0.6835 -0.7542 H 1 noname 0.0645 33 H2 0.5769 3.3503 2.1598 H 1 noname 0.0631 34 H3 -1.0165 1.5964 2.9387 H 1 noname 0.0629 35 H4 0.0279 6.0563 0.2228 H 1 noname 0.0462 36 H5 0.5632 4.6951 1.4165 H 1 noname 0.0462 37 H6 3.5932 5.2791 1.1307 H 1 noname 0.0588 38 H7 3.6006 6.9948 0.3428 H 1 noname 0.0588 39 H8 1.5146 7.4396 1.0780 H 1 noname 0.0305 40 H9 1.9217 6.1351 2.3807 H 1 noname 0.0305 41 H10 -3.6550 -1.0506 4.3652 H 1 noname 0.1061 42 H11 -4.2941 -4.1585 0.9220 H 1 noname 0.0329 43 H12 -2.5847 -4.2340 0.1240 H 1 noname 0.0329 44 H13 -2.9306 -4.9216 3.0027 H 1 noname 0.0234 45 H14 -3.4440 -6.1327 1.8036 H 1 noname 0.0234 46 H15 -1.7672 -5.5355 1.8036 H 1 noname 0.0234 47 H16 -0.3086 -1.6008 -3.3776 H 1 noname 0.0853 48 H17 -0.9101 -5.6093 -1.7166 H 1 noname 0.0637 49 H18 -0.0722 -6.6430 -3.8616 H 1 noname 0.0656 50 H19 0.0680 -5.3344 -6.6881 H 1 noname 0.1257 51 H20 1.6978 -5.3344 -6.0524 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 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 17 1 22 18 21 2 23 19 22 3 24 20 23 1 25 20 21 1 26 22 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 30 31 1 35 4 32 1 36 6 33 1 37 10 34 1 38 13 35 1 39 13 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 23 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 31 50 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1