REMARK Name = BDB040254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.914 0.654 1.051 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -0.561 0.354 0.730 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.552 1.008 1.296 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.300 2.011 2.229 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.006 2.344 2.580 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.087 1.677 2.002 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.876 0.647 0.920 0.00 0.00 -0.263 N ATOM 8 C LIG 1 3.063 1.213 1.400 0.00 0.00 +0.251 C ATOM 9 O LIG 1 3.259 2.101 2.209 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 4.170 0.518 0.730 0.00 0.00 +0.043 A ATOM 11 C LIG 1 5.531 0.723 0.869 0.00 0.00 +0.018 A ATOM 12 C LIG 1 6.399 -0.083 0.118 0.00 0.00 -0.033 A ATOM 13 C LIG 1 5.863 -1.055 -0.761 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.474 -1.248 -0.893 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.640 -0.440 -0.125 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.149 -0.406 -0.049 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.903 -2.282 -1.825 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.845 -2.985 -2.510 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.145 -3.204 -1.170 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.085 -1.732 -2.765 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 7.891 0.117 0.222 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 8.321 1.238 -0.598 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 8.098 1.052 -1.574 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 9.334 1.325 -0.545 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.163 -0.178 0.333 0.00 0.00 +0.034 C ATOM 26 C LIG 1 -2.986 -1.742 0.386 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -3.277 -1.817 -1.121 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -3.044 -0.303 -1.230 0.00 0.00 +0.015 C BRANCH 25 29 ATOM 29 C LIG 1 -4.541 0.341 0.823 0.00 0.00 +0.244 C ATOM 30 F LIG 1 -4.604 1.675 0.521 0.00 0.00 -0.236 F BRANCH 29 33 ATOM 31 C LIG 1 -6.668 1.484 -1.188 0.00 0.00 +0.151 C ATOM 32 N LIG 1 -6.667 0.179 -0.583 0.00 0.00 -0.318 N ATOM 33 C LIG 1 -5.760 -0.350 0.302 0.00 0.00 +0.168 A ATOM 34 N LIG 1 -6.174 -1.556 0.644 0.00 0.00 -0.132 NA ATOM 35 N LIG 1 -7.329 -1.831 -0.044 0.00 0.00 -0.138 NA ATOM 36 C LIG 1 -7.616 -0.779 -0.772 0.00 0.00 +0.224 A ENDBRANCH 29 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 7