REMARK Name = BDB027396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.041 -1.155 0.171 0.00 0.00 +0.071 A ATOM 2 N LIG 1 2.389 -1.675 1.235 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 1.124 -1.251 1.469 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.424 -0.322 0.696 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.108 0.204 -0.412 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.425 -0.228 -0.669 0.00 0.00 +0.035 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 7.058 -2.619 -0.447 0.00 0.00 +0.120 A ATOM 8 C LIG 1 6.070 -3.443 0.091 0.00 0.00 +0.046 A ATOM 9 C LIG 1 4.772 -2.961 0.294 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.419 -1.643 -0.043 0.00 0.00 +0.001 A ATOM 11 C LIG 1 5.431 -0.826 -0.576 0.00 0.00 +0.013 A ATOM 12 C LIG 1 6.734 -1.306 -0.778 0.00 0.00 +0.046 A BRANCH 7 14 ATOM 13 C LIG 1 9.330 -2.401 -1.107 0.00 0.00 +0.277 C ATOM 14 O LIG 1 8.281 -3.211 -0.594 0.00 0.00 -0.495 OA ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 4 15 ATOM 15 N LIG 1 -0.889 0.072 0.976 0.00 0.00 -0.326 N ATOM 16 C LIG 1 -1.913 -0.753 0.289 0.00 0.00 +0.133 C ATOM 17 C LIG 1 -3.363 -0.434 0.789 0.00 0.00 +0.075 C ATOM 18 C LIG 1 -3.411 -0.851 2.284 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -2.117 -0.545 3.057 0.00 0.00 +0.021 C ATOM 20 C LIG 1 -1.190 0.455 2.371 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 -4.381 -1.194 -0.085 0.00 0.00 +0.064 A ATOM 22 N LIG 1 -5.158 -2.140 0.501 0.00 0.00 -0.235 NA ATOM 23 C LIG 1 -6.061 -2.785 -0.276 0.00 0.00 +0.165 A ATOM 24 CL LIG 1 -6.989 -3.964 0.555 0.00 0.00 -0.059 Cl ATOM 25 C LIG 1 -6.241 -2.536 -1.624 0.00 0.00 +0.160 A ATOM 26 F LIG 1 -7.147 -3.199 -2.355 0.00 0.00 -0.202 F ATOM 27 C LIG 1 -5.452 -1.567 -2.222 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -4.514 -0.885 -1.447 0.00 0.00 +0.028 A ENDBRANCH 17 21 BRANCH 17 29 ATOM 29 N LIG 1 -3.660 1.021 0.760 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -4.665 1.174 0.816 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 -3.313 1.434 -0.104 0.00 0.00 +0.119 HD ENDBRANCH 17 29 ENDBRANCH 4 15 BRANCH 5 32 ATOM 32 C LIG 1 0.479 1.204 -1.357 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.003 2.416 -0.718 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.179 3.055 -1.012 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.153 4.208 -0.243 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -2.254 5.072 -0.362 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -3.255 4.733 -1.207 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -3.138 3.586 -1.908 0.00 0.00 +0.225 A ATOM 39 N LIG 1 0.001 4.275 0.512 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.147 2.668 -1.865 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 0.670 3.186 0.195 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -2.369 6.261 0.348 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.332 6.554 0.446 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.784 6.284 1.177 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8