REMARK Name = BDB040840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.788 -0.863 0.071 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.898 -1.894 0.327 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.027 -3.075 0.072 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.732 -1.297 0.984 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.984 0.066 1.169 0.00 0.00 -0.004 A ATOM 6 C LIG 1 -1.034 0.871 1.777 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.154 0.263 2.212 0.00 0.00 +0.053 A ATOM 8 C LIG 1 0.377 -1.107 2.009 0.00 0.00 +0.125 A ATOM 9 F LIG 1 1.529 -1.645 2.431 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.565 -1.913 1.388 0.00 0.00 +0.051 A ATOM 11 C LIG 1 -3.348 0.397 0.657 0.00 0.00 +0.145 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 -9.192 -0.300 -0.618 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -8.010 -0.628 -0.579 0.00 0.00 +0.219 C ATOM 14 N LIG 1 -7.462 -1.170 0.556 0.00 0.00 -0.255 N ATOM 15 H LIG 1 -8.083 -1.189 1.354 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 -6.122 -1.181 0.871 0.00 0.00 +0.240 C ATOM 17 O LIG 1 -5.761 -1.224 2.045 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 -5.165 -1.123 -0.332 0.00 0.00 +0.163 C ATOM 19 C LIG 1 -5.685 -0.093 -1.330 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -7.090 -0.479 -1.768 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 6 21 ATOM 21 S LIG 1 -1.279 2.613 2.041 0.00 0.00 -0.120 S BRANCH 21 22 ATOM 22 C LIG 1 -0.785 3.273 0.408 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 0.597 2.854 -0.024 0.00 0.00 -0.034 A ATOM 24 C LIG 1 0.762 1.976 -1.104 0.00 0.00 +0.043 A ATOM 25 C LIG 1 2.035 1.541 -1.466 0.00 0.00 +0.128 A ATOM 26 F LIG 1 2.151 0.709 -2.511 0.00 0.00 -0.205 F ATOM 27 C LIG 1 3.171 1.955 -0.767 0.00 0.00 +0.002 A ATOM 28 C LIG 1 3.009 2.855 0.295 0.00 0.00 +0.008 A ATOM 29 C LIG 1 1.736 3.304 0.659 0.00 0.00 +0.005 A BRANCH 27 30 ATOM 30 C LIG 1 4.534 1.426 -1.139 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 N LIG 1 4.721 0.004 -0.812 0.00 0.00 -0.298 NA ATOM 32 C LIG 1 4.712 -0.293 0.616 0.00 0.00 +0.090 C ATOM 33 C LIG 1 4.606 -1.803 0.837 0.00 0.00 +0.091 C ATOM 34 C LIG 1 5.471 -2.586 -0.135 0.00 0.00 +0.251 C ATOM 35 F LIG 1 4.692 -3.170 -1.083 0.00 0.00 -0.206 F ATOM 36 F LIG 1 6.073 -3.610 0.528 0.00 0.00 -0.206 F ATOM 37 C LIG 1 6.529 -1.745 -0.809 0.00 0.00 +0.091 C ATOM 38 C LIG 1 5.896 -0.543 -1.505 0.00 0.00 +0.090 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 TORSDOF 6