REMARK Name = BDB027261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.674 -1.338 -1.389 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.777 -2.346 -1.369 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.462 -2.022 -1.318 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.067 -0.728 -1.259 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.881 0.310 -1.282 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.256 -0.010 -1.347 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.822 -2.552 -1.551 0.00 0.00 +0.155 A ATOM 8 C LIG 1 5.859 -3.329 -0.905 0.00 0.00 +0.165 A ATOM 9 F LIG 1 6.211 -4.480 -0.312 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.521 -2.939 -0.856 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.093 -1.742 -1.452 0.00 0.00 +0.003 A ATOM 12 C LIG 1 5.069 -0.969 -2.109 0.00 0.00 +0.014 A ATOM 13 C LIG 1 6.415 -1.365 -2.158 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 9.100 -2.278 -2.189 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.099 -3.041 -1.529 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.434 -0.492 -1.213 0.00 0.00 -0.326 N ATOM 17 C LIG 1 -2.020 0.155 -0.013 0.00 0.00 +0.136 C ATOM 18 C LIG 1 -3.187 -0.686 0.602 0.00 0.00 +0.110 C ATOM 19 C LIG 1 -4.260 -0.955 -0.485 0.00 0.00 +0.034 C ATOM 20 C LIG 1 -3.760 -0.763 -1.921 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.329 -1.262 -2.083 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 -3.790 0.137 1.790 0.00 0.00 +0.237 C ATOM 23 N LIG 1 -4.845 -0.380 2.547 0.00 0.00 -0.306 N ATOM 24 C LIG 1 -5.300 0.419 3.675 0.00 0.00 +0.131 C ATOM 25 C LIG 1 -5.184 -1.794 2.617 0.00 0.00 +0.131 C ATOM 26 O LIG 1 -3.336 1.261 2.042 0.00 0.00 -0.274 OA ENDBRANCH 18 22 BRANCH 18 27 ATOM 27 N LIG 1 -2.623 -1.976 1.114 0.00 0.00 -0.316 NA ATOM 28 H LIG 1 -2.007 -2.345 0.389 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 -1.988 -1.750 1.884 0.00 0.00 +0.119 HD ENDBRANCH 18 27 ENDBRANCH 4 16 BRANCH 5 30 ATOM 30 C LIG 1 0.493 1.772 -1.316 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 0.408 2.402 -0.009 0.00 0.00 -0.310 N ATOM 32 C LIG 1 -0.443 3.431 0.302 0.00 0.00 +0.166 A ATOM 33 C LIG 1 -0.169 3.736 1.625 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -0.929 4.766 2.204 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -1.871 5.378 1.451 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 -2.026 4.975 0.171 0.00 0.00 +0.225 A ATOM 37 N LIG 1 0.834 2.926 2.117 0.00 0.00 -0.231 NA ATOM 38 N LIG 1 -1.352 4.015 -0.496 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 1.162 2.147 1.107 0.00 0.00 +0.202 A BRANCH 34 40 ATOM 40 N LIG 1 -0.771 5.179 3.524 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -1.620 5.606 3.872 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -0.344 4.463 4.101 0.00 0.00 +0.144 HD ENDBRANCH 34 40 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8