REMARK Name = BDB011237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.064 -0.658 1.031 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.130 0.319 0.649 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.111 -0.214 0.850 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.534 0.194 0.690 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.208 -1.001 1.299 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.285 -2.008 1.679 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.470 -3.102 2.184 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.012 -1.459 1.393 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.364 -1.766 1.505 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.620 -1.074 1.506 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.254 -2.287 1.825 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.639 -2.352 2.020 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.374 -3.863 2.398 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.411 -1.204 1.903 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.739 -1.241 2.087 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.813 0.009 1.594 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.428 0.071 1.398 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 4.273 -0.595 -0.183 0.00 0.00 +0.228 A ATOM 19 C LIG 1 3.516 -0.497 0.972 0.00 0.00 +0.078 A ATOM 20 C LIG 1 4.253 -0.247 2.109 0.00 0.00 +0.129 A ATOM 21 N LIG 1 5.592 -0.081 2.120 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 6.216 -0.199 0.946 0.00 0.00 +0.216 A ATOM 23 N LIG 1 5.612 -0.430 -0.221 0.00 0.00 -0.179 NA BRANCH 22 24 ATOM 24 N LIG 1 7.582 -0.023 0.934 0.00 0.00 -0.327 N ATOM 25 H LIG 1 7.892 0.284 0.024 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 7.871 0.516 1.738 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 18 28 ATOM 27 C LIG 1 4.468 -1.093 -2.470 0.00 0.00 +0.279 C ATOM 28 O LIG 1 3.602 -0.858 -1.365 0.00 0.00 -0.479 OA ENDBRANCH 18 28 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -1.942 0.407 -0.761 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -1.809 -0.613 -1.720 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -2.195 -0.405 -3.047 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -2.722 0.827 -3.439 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.863 1.849 -2.497 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.476 1.641 -1.170 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.115 1.044 -4.801 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.431 1.229 -5.902 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.473 1.670 0.198 0.00 0.00 +0.081 C ATOM 38 C LIG 1 0.725 2.767 0.957 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.343 1.839 -1.314 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7