REMARK Name = BDB010456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.170 -1.617 0.310 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.052 -1.015 -0.251 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.056 -1.409 0.473 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.460 -2.264 1.431 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.276 -2.915 2.342 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 1.587 -2.656 2.205 0.00 0.00 +0.219 A ATOM 7 N LIG 1 2.179 -1.844 1.305 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 1.429 -1.174 0.413 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.813 -2.379 1.328 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.316 -3.878 -1.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.565 -2.616 -0.987 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.251 -2.675 -0.501 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.545 -1.506 -0.181 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.189 -0.270 -0.311 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.502 -0.203 -0.780 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.186 -1.370 -1.117 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.496 -3.357 3.190 0.00 0.00 +0.279 C ATOM 18 O LIG 1 3.714 -3.219 3.217 0.00 0.00 -0.267 OA ATOM 19 N LIG 1 1.870 -4.186 4.093 0.00 0.00 -0.323 N ATOM 20 H LIG 1 0.862 -4.297 4.073 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 2.426 -4.679 4.776 0.00 0.00 +0.145 HD ENDBRANCH 6 17 BRANCH 8 22 ATOM 22 N LIG 1 2.009 -0.315 -0.508 0.00 0.00 -0.324 N ATOM 23 H LIG 1 1.432 0.503 -0.668 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 3.434 0.043 -0.443 0.00 0.00 +0.072 C ATOM 25 C LIG 1 4.337 -1.152 -0.750 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 3.842 0.736 0.866 0.00 0.00 +0.009 C ATOM 27 C LIG 1 5.137 1.597 0.809 0.00 0.00 +0.005 C ATOM 28 C LIG 1 4.247 2.830 0.568 0.00 0.00 +0.001 C ATOM 29 C LIG 1 3.096 2.052 1.230 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 -1.033 -0.247 -1.490 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -0.829 1.243 -1.303 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.406 1.994 -2.412 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.188 3.370 -2.308 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.403 4.036 -1.095 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.832 3.293 0.013 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.049 1.915 -0.091 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.140 5.517 -0.971 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.343 6.194 -2.136 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.144 5.782 -0.603 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.930 6.125 -0.044 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8