REMARK Name = BDB038580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 -0.408 -1.273 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.823 -0.360 -2.574 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.137 -0.306 -2.895 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.112 -0.256 -1.903 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.742 -0.259 -0.555 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.381 -0.352 -0.248 0.00 0.00 +0.052 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 4.373 -0.908 0.262 0.00 0.00 +0.005 A ATOM 8 C LIG 1 4.547 -0.762 -1.129 0.00 0.00 +0.163 A ATOM 9 F LIG 1 5.785 -0.770 -1.647 0.00 0.00 -0.202 F ATOM 10 C LIG 1 3.456 -0.610 -1.986 0.00 0.00 +0.164 A ATOM 11 F LIG 1 3.637 -0.474 -3.306 0.00 0.00 -0.202 F ATOM 12 C LIG 1 2.186 -0.603 -1.457 0.00 0.00 +0.020 A ATOM 13 C LIG 1 0.872 -0.464 -2.138 0.00 0.00 +0.154 C ATOM 14 N LIG 1 -0.067 -0.513 -1.027 0.00 0.00 -0.248 N ATOM 15 C LIG 1 0.567 -0.707 0.193 0.00 0.00 +0.253 C ATOM 16 O LIG 1 0.115 -0.854 1.312 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 2.009 -0.746 -0.087 0.00 0.00 +0.045 A ATOM 18 C LIG 1 3.069 -0.900 0.791 0.00 0.00 +0.021 A BRANCH 7 19 ATOM 19 C LIG 1 5.566 -1.080 1.170 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 5.656 0.027 2.119 0.00 0.00 -0.310 NA ATOM 21 H LIG 1 5.797 0.902 1.615 0.00 0.00 +0.122 HD BRANCH 20 22 ATOM 22 C LIG 1 6.730 -0.158 3.100 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 C LIG 1 8.153 0.019 2.550 0.00 0.00 +0.174 C BRANCH 23 25 ATOM 24 C LIG 1 10.423 0.074 3.186 0.00 0.00 +0.194 C ATOM 25 O LIG 1 9.083 -0.100 3.627 0.00 0.00 -0.382 OA ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 1 14 BRANCH 5 26 ATOM 26 C LIG 1 -4.762 -0.184 0.507 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -4.851 0.890 1.423 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.815 0.857 2.449 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -6.711 -0.210 2.559 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -6.644 -1.261 1.646 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -5.678 -1.249 0.635 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -3.961 2.052 1.386 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -3.874 2.993 0.389 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -4.650 3.105 -0.815 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -2.932 3.891 0.790 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -2.483 3.557 1.975 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -3.142 2.413 2.357 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -7.695 -0.222 3.601 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -8.507 -0.233 4.431 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 3 40 ATOM 40 C LIG 1 -3.519 -0.279 -4.356 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -2.880 -1.254 -5.318 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.325 -1.410 -4.953 0.00 0.00 +0.010 C ENDBRANCH 3 40 TORSDOF 10