@MOLECULE 119057565 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.6761 3.8405 6.5939 Cl 1 noname -0.0864 2 O1 -2.4154 -3.0974 -1.4233 O.3 1 noname -0.2680 3 O2 0.2391 -3.6742 -0.9849 O.3 1 noname -0.2672 4 N1 -0.5091 2.6817 -0.8821 N.3 1 noname -0.2989 5 C1 -1.5833 1.6797 -0.5883 C.3 1 noname 0.0352 6 C2 -1.0920 0.2861 -0.7905 C.2 1 noname -0.0513 7 C3 0.7871 2.4753 -0.1661 C.3 1 noname 0.0026 8 C4 -2.1043 1.8360 0.8595 C.3 1 noname -0.0293 9 C5 1.3128 1.0191 -0.2208 C.3 1 noname 0.0155 10 C6 0.2949 -0.0204 -0.5649 C.2 1 noname -0.0492 11 C7 -2.6794 3.2416 1.0456 C.3 1 noname 0.0066 12 C8 -2.0310 -0.7642 -1.1082 C.2 1 noname -0.0141 13 C9 -0.2676 2.7288 -2.3233 C.3 1 noname -0.0127 14 C10 0.7642 -1.3641 -0.6375 C.2 1 noname -0.0215 15 C11 -1.5541 -2.0928 -1.1560 C.2 1 noname 0.0205 16 C12 -0.1779 -2.3916 -0.9266 C.2 1 noname 0.0247 17 C13 -3.1712 3.3891 2.4123 C.2 1 noname -0.0530 18 C14 -3.7419 4.5893 2.8198 C.2 1 noname -0.0542 19 C15 -3.0688 2.3294 3.3060 C.2 1 noname -0.0542 20 C16 -4.2102 4.7297 4.1210 C.2 1 noname -0.0284 21 C17 -3.5371 2.4699 4.6072 C.2 1 noname -0.0284 22 C18 -4.1078 3.6701 5.0147 C.2 1 noname -0.0209 23 C19 -2.9650 -3.5856 -0.2084 C.3 1 noname 0.0424 24 C20 0.6338 -3.9837 -2.3134 C.3 1 noname 0.0424 25 H1 -2.4476 1.8686 -1.2330 H 1 noname 0.0518 26 H2 0.6810 2.7844 0.8738 H 1 noname 0.0434 27 H3 1.5490 3.1240 -0.5983 H 1 noname 0.0434 28 H4 -2.8832 1.0970 1.0471 H 1 noname 0.0289 29 H5 -1.2829 1.6839 1.5597 H 1 noname 0.0289 30 H6 1.7830 0.7666 0.7296 H 1 noname 0.0329 31 H7 2.0981 0.9268 -0.9710 H 1 noname 0.0329 32 H8 -3.5008 3.3937 0.3454 H 1 noname 0.0316 33 H9 -1.9005 3.9806 0.8580 H 1 noname 0.0316 34 H10 -3.0115 -0.5523 -1.2929 H 1 noname 0.0654 35 H11 0.5140 3.4578 -2.5371 H 1 noname 0.0394 36 H12 -1.1847 3.0185 -2.8361 H 1 noname 0.0394 37 H13 0.0481 1.7452 -2.6711 H 1 noname 0.0394 38 H14 1.7488 -1.5838 -0.4864 H 1 noname 0.0654 39 H15 -3.8171 5.3669 2.1640 H 1 noname 0.0626 40 H16 -2.6500 1.4487 3.0070 H 1 noname 0.0626 41 H17 -4.6290 5.6104 4.4200 H 1 noname 0.0638 42 H18 -3.4619 1.6923 5.2630 H 1 noname 0.0638 43 H19 -3.6603 -4.3968 -0.4242 H 1 noname 0.0535 44 H20 -3.4935 -2.7798 0.3010 H 1 noname 0.0535 45 H21 -2.1629 -3.9550 0.4306 H 1 noname 0.0535 46 H22 0.9705 -5.0193 -2.3605 H 1 noname 0.0535 47 H23 -0.2133 -3.8461 -2.9855 H 1 noname 0.0535 48 H24 1.4471 -3.3231 -2.6140 H 1 noname 0.0535 @BOND 1 1 22 1 2 2 15 1 3 2 23 1 4 3 16 1 5 3 24 1 6 4 5 1 7 4 7 1 8 4 13 1 9 5 6 1 10 5 8 1 11 5 25 1 12 6 10 1 13 6 12 2 14 7 9 1 15 7 26 1 16 7 27 1 17 8 11 1 18 8 28 1 19 8 29 1 20 9 10 1 21 9 30 1 22 9 31 1 23 10 14 2 24 11 17 1 25 11 32 1 26 11 33 1 27 12 15 1 28 12 34 1 29 13 35 1 30 13 36 1 31 13 37 1 32 14 16 1 33 14 38 1 34 15 16 2 35 17 18 2 36 17 19 1 37 18 20 1 38 18 39 1 39 19 21 2 40 19 40 1 41 20 22 2 42 20 41 1 43 21 22 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1