REMARK Name = BDB030968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.292 -1.665 -0.372 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.776 -2.717 -1.115 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.020 -2.503 -1.661 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.721 -1.363 -1.515 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.154 -0.385 -0.802 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.961 -0.499 -0.219 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.548 0.596 0.420 0.00 0.00 +0.080 A ATOM 8 C LIG 1 4.328 -0.581 1.162 0.00 0.00 +0.165 A ATOM 9 C LIG 1 3.090 -1.228 1.054 0.00 0.00 +0.091 A ATOM 10 C LIG 1 2.093 -0.787 0.185 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.993 -1.693 0.307 0.00 0.00 +0.026 A ATOM 12 C LIG 1 1.327 -2.612 1.284 0.00 0.00 +0.093 A ATOM 13 C LIG 1 2.343 0.365 -0.589 0.00 0.00 +0.013 A ATOM 14 N LIG 1 2.595 -2.325 1.719 0.00 0.00 -0.357 N ATOM 15 H LIG 1 3.097 -2.822 2.442 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 3.563 1.049 -0.456 0.00 0.00 +0.028 A BRANCH 7 18 ATOM 17 C LIG 1 6.247 2.390 0.028 0.00 0.00 +0.404 C ATOM 18 N LIG 1 5.774 1.258 0.621 0.00 0.00 -0.248 N ATOM 19 H LIG 1 6.384 0.862 1.324 0.00 0.00 +0.158 HD ATOM 20 O LIG 1 5.713 3.067 -0.836 0.00 0.00 -0.226 OA BRANCH 17 22 ATOM 21 C LIG 1 8.085 3.839 0.031 0.00 0.00 +0.282 C ATOM 22 O LIG 1 7.468 2.666 0.563 0.00 0.00 -0.453 OA ENDBRANCH 17 22 ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 O LIG 1 5.301 -1.041 2.027 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 6.069 -2.058 1.380 0.00 0.00 +0.277 C ENDBRANCH 8 23 ENDBRANCH 1 11 BRANCH 2 25 ATOM 25 C LIG 1 -0.056 -3.995 -1.334 0.00 0.00 +0.421 C ATOM 26 F LIG 1 1.246 -3.846 -1.698 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.058 -4.802 -0.236 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -0.616 -4.750 -2.326 0.00 0.00 -0.166 F ENDBRANCH 2 25 BRANCH 5 29 ATOM 29 N LIG 1 -2.792 0.828 -0.627 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -2.317 1.305 0.132 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.250 0.819 -0.568 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -4.777 2.269 -0.752 0.00 0.00 +0.103 C ATOM 33 N LIG 1 -5.995 2.618 0.002 0.00 0.00 -0.312 NA ATOM 34 H LIG 1 -5.715 2.931 0.932 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -6.919 1.491 0.152 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.557 1.096 -1.184 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -6.265 0.299 0.875 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -4.737 0.259 0.771 0.00 0.00 +0.025 C ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 7