REMARK Name = BDB006492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.430 -2.005 -2.522 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.770 -0.794 -1.958 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.238 0.001 -0.865 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.313 1.027 -0.660 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.475 1.978 0.362 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.605 1.887 1.181 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.555 0.884 0.985 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.690 0.864 -1.603 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.372 -0.073 -0.025 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.416 -0.230 -2.403 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.311 -0.667 -3.514 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.738 0.846 1.888 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.892 0.308 1.359 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.941 0.158 0.360 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.668 1.310 3.021 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.135 0.289 2.113 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.113 -0.780 3.209 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.304 0.099 1.161 0.00 0.00 -0.025 A ATOM 19 C LIG 1 8.199 1.157 0.932 0.00 0.00 +0.025 A ATOM 20 C LIG 1 9.267 1.001 0.046 0.00 0.00 +0.043 A ATOM 21 CL LIG 1 10.353 2.311 -0.215 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 9.462 -0.199 -0.629 0.00 0.00 +0.040 A ATOM 23 C LIG 1 8.575 -1.249 -0.415 0.00 0.00 +0.043 A ATOM 24 CL LIG 1 8.795 -2.737 -1.251 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 7.503 -1.108 0.469 0.00 0.00 +0.025 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.840 1.758 -1.755 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -3.126 1.164 -1.232 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -3.221 0.649 0.068 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.431 0.137 0.546 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.579 0.138 -0.258 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -5.484 0.658 -1.556 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -4.275 1.171 -2.035 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -6.845 -0.412 0.242 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -7.711 0.290 1.105 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -8.887 -0.321 1.579 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -9.212 -1.622 1.199 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.369 -2.324 0.343 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.198 -1.725 -0.128 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -7.432 1.692 1.507 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -6.920 2.569 0.840 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -7.822 1.926 2.775 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -7.566 2.860 2.924 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 8