REMARK Name = BDB027441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.817 -0.122 0.185 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.011 -1.252 0.135 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.636 -2.494 0.208 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.976 -2.680 0.285 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.764 -1.580 0.294 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.213 -0.301 0.260 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.220 -1.832 0.359 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -5.156 -0.957 -0.222 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.523 -1.218 -0.140 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -7.387 -0.360 -0.700 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.989 -2.350 0.511 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -8.305 -2.594 0.586 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.094 -3.240 1.086 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.721 -2.982 1.007 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.423 -1.114 0.061 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.044 -1.496 1.361 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.581 -1.181 1.394 0.00 0.00 +0.075 C ATOM 18 C LIG 1 4.205 -1.306 -0.023 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.428 -2.305 -0.874 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.991 -1.830 -1.113 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.823 0.205 2.021 0.00 0.00 +0.066 A ATOM 22 N LIG 1 4.286 0.220 3.303 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 4.491 1.421 3.882 0.00 0.00 +0.213 A ATOM 24 F LIG 1 4.950 1.430 5.141 0.00 0.00 -0.184 F ATOM 25 C LIG 1 4.252 2.631 3.260 0.00 0.00 +0.059 A ATOM 26 C LIG 1 3.767 2.612 1.960 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.547 1.388 1.333 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 4.230 -2.234 2.236 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.930 -2.051 3.202 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 5.228 -2.013 2.281 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.274 1.282 0.150 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -1.620 3.647 -3.855 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -0.768 2.899 -3.025 0.00 0.00 +0.147 A ATOM 34 N LIG 1 0.522 2.433 -3.188 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 0.790 1.794 -2.068 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -0.266 1.821 -1.195 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.278 2.522 -1.792 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -2.500 2.792 -1.298 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -3.227 3.504 -2.184 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -2.868 3.930 -3.416 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -1.251 4.098 -5.118 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -0.476 3.580 -5.520 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -2.058 4.272 -5.705 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7