REMARK Name = BDB027234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.746 -0.962 0.081 0.00 0.00 +0.071 A ATOM 2 N LIG 1 1.803 -1.503 0.884 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.504 -1.307 0.551 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.045 -0.602 -0.564 0.00 0.00 +0.053 A ATOM 5 C LIG 1 1.035 -0.068 -1.401 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.391 -0.256 -1.067 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.837 -1.615 1.330 0.00 0.00 +0.155 A ATOM 8 C LIG 1 6.476 -0.470 0.617 0.00 0.00 +0.165 A ATOM 9 F LIG 1 7.403 0.450 0.308 0.00 0.00 -0.202 F ATOM 10 C LIG 1 5.160 -0.244 0.209 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.147 -1.170 0.500 0.00 0.00 +0.003 A ATOM 12 C LIG 1 4.520 -2.317 1.227 0.00 0.00 +0.014 A ATOM 13 C LIG 1 5.843 -2.542 1.636 0.00 0.00 +0.049 A BRANCH 7 15 ATOM 14 C LIG 1 8.548 -2.860 2.417 0.00 0.00 +0.277 C ATOM 15 O LIG 1 8.158 -1.718 1.667 0.00 0.00 -0.492 OA ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 16 ATOM 16 N LIG 1 -1.312 -0.443 -0.864 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -2.173 0.142 0.193 0.00 0.00 +0.127 C ATOM 18 C LIG 1 -3.418 -0.727 0.570 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -4.195 -1.097 -0.719 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -3.335 -1.253 -1.977 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -1.868 -1.525 -1.688 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 -2.993 -1.971 1.266 0.00 0.00 -0.323 NA ATOM 23 H LIG 1 -2.450 -1.731 2.095 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -2.371 -2.513 0.673 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 -4.304 0.108 1.544 0.00 0.00 +0.078 C BRANCH 25 26 ATOM 26 C LIG 1 -5.686 -0.434 1.824 0.00 0.00 +0.043 A ATOM 27 N LIG 1 -6.717 0.178 1.188 0.00 0.00 -0.260 NA ATOM 28 C LIG 1 -7.962 -0.289 1.428 0.00 0.00 +0.111 A ATOM 29 C LIG 1 -8.239 -1.345 2.278 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -7.175 -1.962 2.923 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -5.880 -1.502 2.697 0.00 0.00 +0.023 A ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 32 ATOM 32 C LIG 1 0.704 0.763 -2.617 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 0.605 2.171 -2.286 0.00 0.00 -0.310 N ATOM 34 C LIG 1 1.637 3.067 -2.234 0.00 0.00 +0.166 A ATOM 35 C LIG 1 1.037 4.278 -1.925 0.00 0.00 +0.147 A ATOM 36 C LIG 1 1.888 5.389 -1.802 0.00 0.00 +0.147 A ATOM 37 N LIG 1 3.217 5.208 -1.972 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 3.661 3.969 -2.280 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -0.330 4.131 -1.790 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 2.946 2.835 -2.433 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -0.553 2.856 -2.029 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 1.433 6.666 -1.497 0.00 0.00 -0.341 N ATOM 43 H LIG 1 2.159 7.239 -1.087 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 0.520 6.670 -1.055 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9