REMARK Name = BDB030978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.231 0.908 -0.674 0.00 0.00 +0.080 A ATOM 2 C LIG 1 4.241 -0.497 -0.573 0.00 0.00 +0.166 A ATOM 3 C LIG 1 3.090 -1.157 -0.120 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.953 -0.462 0.293 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.992 -1.432 0.718 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.545 -2.678 0.498 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.970 0.947 0.228 0.00 0.00 +0.013 A ATOM 8 N LIG 1 2.811 -2.499 0.003 0.00 0.00 -0.357 N ATOM 9 H LIG 1 3.451 -3.243 -0.250 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.104 1.616 -0.262 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.357 -1.221 1.218 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.797 -1.702 2.430 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -2.112 -1.412 2.712 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.919 -0.702 1.901 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.393 -0.251 0.759 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.135 -0.491 0.386 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.036 -2.473 3.384 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.538 -2.577 4.619 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.249 -3.759 2.986 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.264 -1.934 3.612 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.138 0.515 -0.124 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.616 0.473 -0.996 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.555 0.165 -0.233 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.086 0.595 -1.621 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -6.501 0.280 -1.855 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 -6.857 0.896 -2.586 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -7.333 0.364 -0.647 0.00 0.00 +0.051 C ATOM 28 C LIG 1 -8.755 0.774 -1.030 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -6.753 1.319 0.401 0.00 0.00 +0.020 C ATOM 30 C LIG 1 -5.370 0.862 0.873 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 32 ATOM 31 C LIG 1 5.641 2.846 -1.389 0.00 0.00 +0.404 C ATOM 32 N LIG 1 5.382 1.520 -1.205 0.00 0.00 -0.248 N ATOM 33 H LIG 1 6.109 0.902 -1.539 0.00 0.00 +0.158 HD ATOM 34 O LIG 1 4.937 3.799 -1.098 0.00 0.00 -0.226 OA BRANCH 31 36 ATOM 35 C LIG 1 7.271 4.302 -2.230 0.00 0.00 +0.282 C ATOM 36 O LIG 1 6.869 2.956 -1.968 0.00 0.00 -0.453 OA ENDBRANCH 31 36 ENDBRANCH 1 32 BRANCH 2 37 ATOM 37 O LIG 1 5.360 -1.199 -0.968 0.00 0.00 -0.479 OA BRANCH 37 38 ATOM 38 C LIG 1 6.152 -1.569 0.179 0.00 0.00 +0.342 C BRANCH 38 39 ATOM 39 C LIG 1 6.476 -3.054 0.145 0.00 0.00 +0.424 C ATOM 40 F LIG 1 7.207 -3.411 1.225 0.00 0.00 -0.167 F ATOM 41 F LIG 1 7.183 -3.389 -0.955 0.00 0.00 -0.167 F ATOM 42 F LIG 1 5.345 -3.801 0.156 0.00 0.00 -0.167 F ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9