@MOLECULE 76971272 48 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5252 0.4460 2.6148 Cl 1 noname -0.0838 2 O1 -3.0904 -3.6366 -6.6914 O.3 1 noname -0.3810 3 N1 -2.1697 -1.2677 -2.5586 N.3 1 noname -0.3006 4 N2 -0.6734 -0.7108 -0.2119 N.3 1 noname -0.1323 5 C1 -1.1256 -2.2774 -2.2075 C.3 1 noname 0.0115 6 C2 -2.8155 -0.4659 -1.4520 C.3 1 noname 0.0115 7 C3 -0.1871 -1.8096 -1.0352 C.3 1 noname 0.0159 8 C4 -2.1219 -0.5827 -0.0609 C.3 1 noname 0.0159 9 C5 -3.2073 -1.9018 -3.3703 C.3 1 noname 0.0005 10 C6 -2.5835 -2.4574 -4.6522 C.3 1 noname -0.0167 11 C7 0.1929 0.2458 0.3203 C.2 1 noname -0.0241 12 C8 -3.6693 -3.1209 -5.5017 C.3 1 noname 0.0479 13 C9 1.3153 -0.1161 1.1472 C.2 1 noname -0.0345 14 C10 -0.0328 1.6403 0.0133 C.2 1 noname -0.0635 15 C11 -4.0982 -4.2524 -7.4798 C.3 1 noname 0.0490 16 C12 -3.4744 -4.8080 -8.7617 C.3 1 noname -0.0235 17 C13 2.2076 0.8746 1.6524 C.2 1 noname -0.0164 18 C14 0.8392 2.6480 0.5098 C.2 1 noname -0.0546 19 C15 -4.5602 -5.4715 -9.6112 C.3 1 noname -0.0606 20 C16 -2.8339 -3.6663 -9.5536 C.3 1 noname -0.0606 21 C17 1.9541 2.2394 1.3206 C.2 1 noname -0.0579 22 H1 -1.6060 -3.2172 -1.9353 H 1 noname 0.0444 23 H2 -0.5546 -2.5513 -3.0946 H 1 noname 0.0444 24 H3 -3.8635 -0.7513 -1.3605 H 1 noname 0.0444 25 H4 -2.8183 0.5693 -1.7932 H 1 noname 0.0444 26 H5 -2.5106 -1.4535 0.4670 H 1 noname 0.0448 27 H6 0.0523 -2.6618 -0.3992 H 1 noname 0.0448 28 H7 0.7689 -1.4724 -1.4360 H 1 noname 0.0448 29 H8 -2.3713 0.2962 0.5336 H 1 noname 0.0448 30 H9 -3.9689 -1.1653 -3.6265 H 1 noname 0.0431 31 H10 -3.6636 -2.7152 -2.8062 H 1 noname 0.0431 32 H11 -2.1272 -1.6440 -5.2164 H 1 noname 0.0303 33 H12 -1.8219 -3.1939 -4.3960 H 1 noname 0.0303 34 H13 -4.4309 -2.3844 -5.7578 H 1 noname 0.0566 35 H14 -4.1256 -3.9343 -4.9375 H 1 noname 0.0566 36 H15 1.4744 -1.0974 1.3752 H 1 noname 0.0654 37 H16 -0.8285 1.9051 -0.5674 H 1 noname 0.0639 38 H17 -4.8598 -3.5159 -7.7360 H 1 noname 0.0569 39 H18 -4.5545 -5.0658 -6.9156 H 1 noname 0.0569 40 H19 -2.7128 -5.5445 -8.5055 H 1 noname 0.0320 41 H20 0.6784 3.6324 0.2967 H 1 noname 0.0623 42 H21 -2.3895 -4.0621 -10.4668 H 1 noname 0.0234 43 H22 -3.5955 -2.9298 -9.8097 H 1 noname 0.0234 44 H23 -2.0604 -3.1935 -8.9484 H 1 noname 0.0234 45 H24 -4.1159 -5.8673 -10.5244 H 1 noname 0.0234 46 H25 -5.3218 -4.7350 -9.8673 H 1 noname 0.0234 47 H26 -5.0165 -6.2849 -9.0470 H 1 noname 0.0234 48 H27 2.5901 2.9545 1.6732 H 1 noname 0.0638 @BOND 1 1 17 1 2 2 12 1 3 2 15 1 4 3 5 1 5 3 6 1 6 3 9 1 7 4 7 1 8 4 8 1 9 4 11 1 10 5 7 1 11 5 22 1 12 5 23 1 13 6 8 1 14 6 24 1 15 6 25 1 16 7 27 1 17 7 28 1 18 8 26 1 19 8 29 1 20 9 10 1 21 9 30 1 22 9 31 1 23 10 12 1 24 10 32 1 25 10 33 1 26 11 13 2 27 11 14 1 28 12 34 1 29 12 35 1 30 13 17 1 31 13 36 1 32 14 18 2 33 14 37 1 34 15 16 1 35 15 38 1 36 15 39 1 37 16 19 1 38 16 20 1 39 16 40 1 40 17 21 2 41 18 21 1 42 18 41 1 43 19 45 1 44 19 46 1 45 19 47 1 46 20 42 1 47 20 43 1 48 20 44 1 49 21 48 1 @SUBSTRUCTURE 1 noname 1