REMARK Name = BDB009900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.858 -2.165 0.492 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.476 -2.070 0.472 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.738 -2.618 1.508 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.599 -2.461 1.306 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.719 -1.846 0.144 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.272 -3.240 2.571 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.607 -3.299 2.513 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.530 -1.531 -0.371 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.407 -2.823 1.527 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.995 -1.504 -0.481 0.00 0.00 +0.018 A ATOM 11 C LIG 1 2.832 -0.553 0.125 0.00 0.00 +0.015 A ATOM 12 C LIG 1 4.060 -0.168 -0.450 0.00 0.00 -0.041 A ATOM 13 C LIG 1 4.425 -0.786 -1.658 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.610 -1.754 -2.257 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.401 -2.115 -1.669 0.00 0.00 +0.011 A BRANCH 12 16 ATOM 16 C LIG 1 4.941 0.881 0.250 0.00 0.00 -0.013 C ATOM 17 C LIG 1 6.248 1.203 -0.510 0.00 0.00 +0.015 C ATOM 18 C LIG 1 5.341 0.370 1.652 0.00 0.00 +0.015 C ATOM 19 C LIG 1 4.162 2.207 0.393 0.00 0.00 +0.015 C ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -3.672 -1.716 -0.557 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -4.034 -2.575 -0.946 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -5.827 -0.844 -1.277 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.861 -0.977 -0.094 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.466 0.398 0.387 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -4.121 0.657 1.835 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.412 1.179 1.270 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 27 ATOM 27 C LIG 1 -3.283 -3.979 3.675 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -2.752 -4.553 4.610 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.634 -3.906 3.621 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -4.919 -4.380 4.430 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 -0.777 -0.759 -1.583 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.271 0.662 -1.482 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.667 1.146 -2.405 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.161 2.447 -2.304 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.725 3.295 -1.279 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.239 2.822 -0.376 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.730 1.520 -0.476 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 1.256 4.701 -1.167 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.314 5.151 0.122 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.485 5.597 -1.844 0.00 0.00 -0.166 F ATOM 41 F LIG 1 2.516 4.838 -1.664 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 10