REMARK Name = BDB010205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.433 -1.440 -0.852 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.299 -1.419 -0.063 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.770 -1.106 -0.875 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.195 -0.949 -2.126 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.879 -0.665 -3.245 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.196 -0.575 -3.015 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.843 -0.711 -1.843 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.147 -0.954 -0.717 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.155 -1.125 -2.094 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.023 -0.276 -4.205 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.425 -0.135 -5.400 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.441 -0.209 -5.599 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.390 0.130 -6.289 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.231 0.321 -7.484 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.595 0.151 -5.631 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.307 -0.122 -4.253 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 18 ATOM 17 C LIG 1 3.799 -0.946 -0.834 0.00 0.00 +0.076 C ATOM 18 N LIG 1 2.652 -1.763 -0.338 0.00 0.00 -0.298 N ATOM 19 C LIG 1 3.005 -3.192 -0.468 0.00 0.00 +0.108 C ATOM 20 C LIG 1 4.522 -3.212 -0.525 0.00 0.00 +0.021 C ATOM 21 C LIG 1 4.820 -1.974 -1.347 0.00 0.00 +0.024 C BRANCH 17 22 ATOM 22 C LIG 1 4.337 -0.104 0.345 0.00 0.00 +0.025 C BRANCH 22 24 ATOM 23 C LIG 1 6.134 1.137 -0.998 0.00 0.00 +0.007 C ATOM 24 C LIG 1 4.963 1.257 -0.026 0.00 0.00 -0.015 C ATOM 25 C LIG 1 3.922 2.242 -0.562 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 1 18 BRANCH 8 26 ATOM 26 N LIG 1 -2.782 -1.055 0.506 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.209 -0.707 1.264 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.204 -0.756 0.714 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -5.139 -1.502 -0.236 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -4.567 0.731 0.791 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -4.182 1.777 -0.297 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -4.103 2.813 0.845 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -3.782 1.632 1.786 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 0.261 -1.742 1.355 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 0.067 -0.541 2.258 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -0.610 -0.711 3.476 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.795 0.365 4.348 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.300 1.636 4.027 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.405 1.801 2.827 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.589 0.724 1.955 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.486 2.793 4.978 0.00 0.00 +0.417 C ATOM 42 F LIG 1 0.481 2.838 5.934 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.461 4.007 4.359 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.672 2.743 5.647 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10