REMARK Name = BDB006296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.572 -0.196 -0.751 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.067 1.119 -0.270 0.00 0.00 -0.250 N ATOM 3 C LIG 1 -1.087 1.841 0.459 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.224 2.863 1.113 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.106 1.030 0.347 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.365 1.163 0.729 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 1.982 0.041 0.250 0.00 0.00 -0.229 N ATOM 8 C LIG 1 1.081 -0.774 -0.479 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.141 -0.146 -0.347 0.00 0.00 +0.031 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.278 1.674 -0.665 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -3.328 3.153 -1.041 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -2.294 3.778 -1.268 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -4.601 3.704 -1.213 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -4.708 5.122 -1.516 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -5.736 2.916 -1.293 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.668 1.590 -1.131 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.072 0.604 -1.260 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.413 0.963 -0.798 0.00 0.00 +0.050 A ENDBRANCH 2 10 BRANCH 1 23 ATOM 19 C LIG 1 -3.360 -3.618 1.191 0.00 0.00 +0.161 A ATOM 20 C LIG 1 -3.286 -3.553 -0.193 0.00 0.00 +0.162 A ATOM 21 F LIG 1 -3.768 -4.544 -0.954 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -2.705 -2.448 -0.811 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -2.182 -1.391 -0.042 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -2.278 -1.475 1.365 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.862 -2.586 1.981 0.00 0.00 +0.045 A BRANCH 19 27 ATOM 26 C LIG 1 -4.424 -5.647 2.328 0.00 0.00 +0.135 C ATOM 27 N LIG 1 -3.939 -4.722 1.797 0.00 0.00 -0.347 NA ENDBRANCH 19 27 ENDBRANCH 1 23 BRANCH 7 28 ATOM 28 C LIG 1 3.334 -0.189 0.589 0.00 0.00 +0.145 A ATOM 29 C LIG 1 4.260 0.828 0.736 0.00 0.00 +0.247 A ATOM 30 N LIG 1 5.544 0.614 1.100 0.00 0.00 -0.158 NA ATOM 31 C LIG 1 5.891 -0.657 1.342 0.00 0.00 +0.321 A ATOM 32 N LIG 1 5.075 -1.713 1.241 0.00 0.00 -0.201 NA ATOM 33 C LIG 1 3.805 -1.450 0.875 0.00 0.00 +0.149 A BRANCH 29 34 ATOM 34 O LIG 1 3.920 2.107 0.351 0.00 0.00 -0.478 OA ATOM 35 C LIG 1 4.782 3.111 0.874 0.00 0.00 +0.279 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 O LIG 1 7.181 -0.961 1.717 0.00 0.00 -0.466 OA ATOM 37 C LIG 1 8.011 0.186 1.836 0.00 0.00 +0.280 C ENDBRANCH 31 36 ENDBRANCH 7 28 BRANCH 8 38 ATOM 38 C LIG 1 1.484 -1.969 -1.308 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.995 -3.281 -0.697 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.988 -1.838 -2.752 0.00 0.00 +0.014 C ENDBRANCH 8 38 TORSDOF 7