REMARK Name = BDB010198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.141 -0.855 1.092 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.230 -0.616 1.178 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.939 -1.058 2.286 0.00 0.00 +0.185 A ATOM 4 N LIG 1 2.260 -0.740 2.204 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 2.400 -0.098 1.070 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.396 -1.726 3.315 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -0.912 -1.918 3.158 0.00 0.00 +0.203 A ATOM 8 N LIG 1 1.192 -0.001 0.403 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.694 -1.527 2.124 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.625 -2.644 4.234 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.949 -2.838 4.119 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.540 -2.533 3.364 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.342 -3.508 5.208 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.482 -3.864 5.458 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.243 -3.731 6.001 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.128 -3.142 5.319 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.941 -0.423 0.058 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -1.502 -0.074 -0.779 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -3.293 -2.262 -0.797 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.311 -0.905 -0.093 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.121 0.155 -0.853 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -5.612 -0.114 -1.205 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.399 0.777 -2.447 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.904 0.402 -2.374 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 3.559 0.382 0.530 0.00 0.00 -0.303 N ATOM 26 C LIG 1 3.779 1.816 0.769 0.00 0.00 +0.132 C BRANCH 25 27 ATOM 27 C LIG 1 4.769 -0.430 0.820 0.00 0.00 +0.113 C BRANCH 27 28 ATOM 28 C LIG 1 5.130 -1.384 -0.351 0.00 0.00 -0.022 C ATOM 29 C LIG 1 5.367 -0.592 -1.649 0.00 0.00 +0.012 C ATOM 30 C LIG 1 6.434 -2.120 0.018 0.00 0.00 +0.012 C ATOM 31 C LIG 1 4.035 -2.437 -0.590 0.00 0.00 +0.012 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 32 ATOM 32 C LIG 1 1.035 0.500 -0.955 0.00 0.00 +0.160 C BRANCH 32 33 ATOM 33 C LIG 1 0.257 1.794 -1.085 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -0.172 2.175 -2.368 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -0.894 3.355 -2.563 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.209 4.185 -1.480 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.761 3.822 -0.203 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.034 2.643 -0.009 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.978 5.465 -1.694 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.662 5.873 -0.588 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.905 5.367 -2.687 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.169 6.504 -2.039 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10