REMARK Name = BDB042070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 -2.164 -1.094 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.862 -1.687 -0.706 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -2.013 -2.579 -0.845 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -3.337 -1.797 -0.827 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.573 -1.030 0.425 0.00 0.00 -0.289 NA ATOM 6 C LIG 1 -2.288 -0.616 1.042 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -1.097 -0.467 0.074 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.578 -3.314 -1.477 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.837 0.191 -0.062 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.057 1.045 -0.832 0.00 0.00 +0.251 C ATOM 11 O LIG 1 5.369 2.123 -1.297 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.759 0.390 -1.006 0.00 0.00 +0.077 A ATOM 13 C LIG 1 3.827 -0.869 -0.410 0.00 0.00 -0.014 A ATOM 14 C LIG 1 2.728 -1.712 -0.429 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.552 -1.255 -1.048 0.00 0.00 +0.040 A ATOM 16 C LIG 1 1.505 0.007 -1.673 0.00 0.00 +0.052 A ATOM 17 C LIG 1 2.621 0.838 -1.641 0.00 0.00 +0.137 A ATOM 18 F LIG 1 2.564 2.041 -2.222 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.190 -1.096 0.151 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 11.095 1.766 -0.564 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.934 1.414 -0.377 0.00 0.00 +0.219 C ATOM 22 N LIG 1 9.292 0.590 -1.267 0.00 0.00 -0.255 N ATOM 23 H LIG 1 9.820 0.329 -2.088 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 8.057 -0.002 -1.132 0.00 0.00 +0.240 C ATOM 25 O LIG 1 7.678 -0.843 -1.946 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.274 0.356 0.141 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.672 1.743 0.644 0.00 0.00 +0.041 C ATOM 28 C LIG 1 9.174 1.782 0.877 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 -4.504 0.115 0.206 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.795 -0.276 -0.525 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -6.198 0.437 -1.666 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -7.376 0.097 -2.323 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -7.743 0.787 -3.412 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -8.178 -0.944 -1.871 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -7.796 -1.659 -0.739 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -6.615 -1.326 -0.069 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 C LIG 1 -4.868 0.863 1.496 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -5.113 0.184 2.702 0.00 0.00 +0.043 A ATOM 39 C LIG 1 -5.460 0.893 3.847 0.00 0.00 +0.124 A ATOM 40 F LIG 1 -5.682 0.230 4.990 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -5.580 2.276 3.825 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.352 2.966 2.637 0.00 0.00 +0.003 A ATOM 43 C LIG 1 -5.001 2.264 1.479 0.00 0.00 +0.006 A ENDBRANCH 29 37 ENDBRANCH 5 29 TORSDOF 5