REMARK Name = BDB027418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.793 0.286 0.226 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.143 1.307 0.446 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.384 2.577 0.703 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.701 2.894 0.715 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.594 1.908 0.460 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -2.168 0.603 0.226 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.013 2.317 0.485 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -5.003 1.692 -0.295 0.00 0.00 +0.135 A ATOM 9 F LIG 1 -4.686 0.687 -1.126 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -6.339 2.090 -0.258 0.00 0.00 +0.077 A ATOM 11 C LIG 1 -6.710 3.138 0.568 0.00 0.00 +0.126 A ATOM 12 F LIG 1 -7.991 3.525 0.610 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -5.770 3.793 1.351 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -4.433 3.386 1.307 0.00 0.00 +0.015 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.532 1.024 0.465 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.991 0.850 1.873 0.00 0.00 +0.133 C ATOM 17 C LIG 1 3.493 0.416 1.961 0.00 0.00 +0.075 C ATOM 18 C LIG 1 4.370 1.204 0.950 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.627 2.400 0.362 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.348 1.958 -0.349 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.601 -1.111 1.771 0.00 0.00 +0.064 A ATOM 22 N LIG 1 3.815 -1.852 2.894 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 3.887 -3.192 2.753 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 4.162 -4.046 4.214 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 3.750 -3.862 1.553 0.00 0.00 +0.040 A ATOM 26 C LIG 1 3.522 -3.102 0.413 0.00 0.00 +0.005 A ATOM 27 C LIG 1 3.446 -1.715 0.521 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 3.979 0.786 3.326 0.00 0.00 -0.319 NA ATOM 29 H LIG 1 3.504 0.151 3.979 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 4.950 0.472 3.397 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.386 -1.141 -0.034 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -1.705 -2.964 -4.321 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -0.898 -2.257 -3.414 0.00 0.00 +0.147 A ATOM 34 N LIG 1 0.303 -1.588 -3.559 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 0.567 -1.116 -2.358 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -0.401 -1.451 -1.449 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.353 -2.179 -2.107 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -2.482 -2.705 -1.606 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -3.179 -3.345 -2.568 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -2.865 -3.497 -3.874 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -1.380 -3.128 -5.662 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -0.719 -2.437 -5.999 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -2.200 -3.309 -6.228 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7