REMARK Name = BDB040106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.184 1.861 -0.592 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -2.945 1.318 -1.878 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.744 0.648 -2.187 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.794 0.542 -1.176 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.537 -0.140 -1.182 0.00 0.00 +0.151 C ATOM 6 N LIG 1 1.010 0.045 0.177 0.00 0.00 -0.248 N ATOM 7 C LIG 1 0.131 0.811 0.941 0.00 0.00 +0.253 C ATOM 8 O LIG 1 0.195 1.223 2.085 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.025 1.097 0.080 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.195 1.759 0.398 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.204 -0.526 0.663 0.00 0.00 +0.130 A ATOM 12 N LIG 1 2.526 -0.336 1.956 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 3.662 -0.862 2.431 0.00 0.00 +0.121 A ATOM 14 C LIG 1 4.520 -1.615 1.644 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.229 -1.844 0.293 0.00 0.00 -0.032 A ATOM 16 C LIG 1 3.033 -1.268 -0.179 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.227 -2.669 -0.669 0.00 0.00 +0.034 C ATOM 18 C LIG 1 4.560 -3.588 -1.764 0.00 0.00 +0.015 C ATOM 19 C LIG 1 5.613 -4.662 -1.453 0.00 0.00 +0.002 C ATOM 20 C LIG 1 5.789 -4.011 -0.069 0.00 0.00 +0.015 C BRANCH 17 21 ATOM 21 C LIG 1 6.351 -1.742 -1.197 0.00 0.00 +0.244 C ATOM 22 F LIG 1 7.151 -1.429 -0.134 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 5.818 -0.517 -1.864 0.00 0.00 +0.168 A ATOM 24 N LIG 1 5.965 0.772 -1.411 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.688 1.235 -0.255 0.00 0.00 +0.151 C ATOM 26 C LIG 1 5.266 1.559 -2.275 0.00 0.00 +0.224 A ATOM 27 N LIG 1 4.720 0.811 -3.206 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 5.077 -0.492 -2.956 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 29 ATOM 29 N LIG 1 3.950 -0.576 3.770 0.00 0.00 -0.327 N ATOM 30 H LIG 1 3.094 -0.121 4.099 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 5.089 0.338 3.922 0.00 0.00 +0.130 C BRANCH 31 32 ATOM 32 C LIG 1 4.739 1.787 3.545 0.00 0.00 +0.174 C BRANCH 32 33 ATOM 33 O LIG 1 5.899 2.614 3.642 0.00 0.00 -0.393 OA ATOM 34 H LIG 1 5.585 3.534 3.585 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 13 29 ENDBRANCH 6 11 BRANCH 3 35 ATOM 35 C LIG 1 -1.495 0.064 -3.551 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -0.459 0.675 -4.188 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.175 -1.256 -3.496 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.563 0.156 -4.389 0.00 0.00 -0.166 F ENDBRANCH 3 35 BRANCH 1 39 ATOM 39 C LIG 1 -4.511 2.521 -0.269 0.00 0.00 +0.120 C BRANCH 39 41 ATOM 40 C LIG 1 -5.831 0.495 0.240 0.00 0.00 +0.074 C ATOM 41 N LIG 1 -5.282 1.790 0.752 0.00 0.00 -0.293 NA ATOM 42 C LIG 1 -6.356 2.642 1.301 0.00 0.00 +0.100 C ATOM 43 C LIG 1 -7.597 2.756 0.390 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -8.194 1.462 0.015 0.00 0.00 -0.303 NA ATOM 45 C LIG 1 -8.471 1.396 -1.417 0.00 0.00 +0.105 C ATOM 46 C LIG 1 -7.370 0.327 0.472 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 -5.412 -2.040 0.220 0.00 0.00 +0.009 C ATOM 48 C LIG 1 -5.011 -0.695 0.835 0.00 0.00 +0.001 C ATOM 49 C LIG 1 -5.068 -0.786 2.363 0.00 0.00 +0.009 C ENDBRANCH 40 48 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 12