REMARK Name = BDB049994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 -1.681 0.975 0.00 0.00 +0.009 A ATOM 2 C LIG 1 0.287 -1.864 2.044 0.00 0.00 +0.165 A ATOM 3 F LIG 1 -0.199 -2.012 3.285 0.00 0.00 -0.202 F ATOM 4 C LIG 1 1.666 -1.873 1.845 0.00 0.00 +0.181 A ATOM 5 F LIG 1 2.479 -2.031 2.903 0.00 0.00 -0.200 F ATOM 6 C LIG 1 2.233 -1.702 0.571 0.00 0.00 +0.084 A ATOM 7 C LIG 1 1.350 -1.545 -0.513 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -0.044 -1.513 -0.309 0.00 0.00 +0.025 A ENDROOT BRANCH 6 9 ATOM 9 N LIG 1 3.646 -1.626 0.474 0.00 0.00 -0.309 N ATOM 10 H LIG 1 4.094 -1.986 1.319 0.00 0.00 +0.152 HD BRANCH 9 11 ATOM 11 C LIG 1 4.422 -0.580 -0.083 0.00 0.00 +0.067 A ATOM 12 C LIG 1 3.929 0.700 -0.387 0.00 0.00 +0.145 A ATOM 13 F LIG 1 2.662 1.031 -0.096 0.00 0.00 -0.204 F ATOM 14 C LIG 1 4.738 1.680 -0.959 0.00 0.00 +0.054 A ATOM 15 C LIG 1 6.072 1.391 -1.232 0.00 0.00 +0.016 A ATOM 16 I LIG 1 7.290 2.841 -2.087 0.00 0.00 -0.044 I ATOM 17 C LIG 1 6.594 0.133 -0.931 0.00 0.00 +0.016 A ATOM 18 C LIG 1 5.771 -0.844 -0.359 0.00 0.00 +0.027 A ENDBRANCH 9 11 ENDBRANCH 6 9 BRANCH 7 19 ATOM 19 C LIG 1 1.802 -1.434 -1.915 0.00 0.00 +0.339 C ATOM 20 O LIG 1 1.361 -0.665 -2.748 0.00 0.00 -0.245 OA BRANCH 19 21 ATOM 21 O LIG 1 2.693 -2.389 -2.232 0.00 0.00 -0.477 OA ATOM 22 H LIG 1 2.875 -2.245 -3.184 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 7 19 BRANCH 1 23 ATOM 23 C LIG 1 -2.072 -1.624 1.192 0.00 0.00 +0.142 C BRANCH 23 25 ATOM 24 C LIG 1 -3.401 0.217 0.206 0.00 0.00 +0.231 C ATOM 25 N LIG 1 -2.529 -0.255 1.166 0.00 0.00 -0.310 N ATOM 26 H LIG 1 -2.240 0.360 1.914 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -3.859 -0.487 -0.689 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -3.717 1.723 0.361 0.00 0.00 +0.146 C BRANCH 28 29 ATOM 29 N LIG 1 -2.509 2.500 0.005 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 -1.713 2.180 0.554 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -2.653 3.481 0.238 0.00 0.00 +0.119 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -4.872 2.119 -0.556 0.00 0.00 +0.123 C BRANCH 32 36 ATOM 33 N LIG 1 -7.103 1.286 -1.022 0.00 0.00 -0.329 N ATOM 34 H LIG 1 -6.811 1.125 -1.978 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -7.920 0.771 -0.715 0.00 0.00 +0.145 HD ATOM 36 C LIG 1 -6.161 1.506 -0.059 0.00 0.00 +0.212 C ATOM 37 O LIG 1 -6.401 1.277 1.122 0.00 0.00 -0.276 OA ENDBRANCH 32 36 ENDBRANCH 28 32 ENDBRANCH 24 28 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 10