REMARK Name = BDB040768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.880 -1.087 -0.877 0.00 0.00 +0.111 C ATOM 2 C LIG 1 1.981 -0.074 -1.250 0.00 0.00 +0.129 C ATOM 3 N LIG 1 2.811 -0.728 -0.272 0.00 0.00 -0.326 N ATOM 4 C LIG 1 2.041 -1.941 -0.331 0.00 0.00 +0.129 C ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 4.205 -0.604 -0.117 0.00 0.00 +0.035 A ATOM 6 C LIG 1 4.958 -1.623 0.478 0.00 0.00 +0.062 A ATOM 7 C LIG 1 6.336 -1.486 0.642 0.00 0.00 +0.132 A ATOM 8 F LIG 1 7.016 -2.498 1.201 0.00 0.00 -0.205 F ATOM 9 C LIG 1 7.013 -0.338 0.234 0.00 0.00 +0.035 A ATOM 10 C LIG 1 6.253 0.676 -0.347 0.00 0.00 +0.132 A ATOM 11 F LIG 1 6.854 1.804 -0.758 0.00 0.00 -0.205 F ATOM 12 C LIG 1 4.875 0.555 -0.521 0.00 0.00 +0.062 A BRANCH 9 13 ATOM 13 C LIG 1 8.507 -0.208 0.432 0.00 0.00 +0.111 C ATOM 14 C LIG 1 8.878 1.006 1.282 0.00 0.00 +0.227 C ATOM 15 O LIG 1 8.188 1.419 2.211 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 10.094 1.589 1.014 0.00 0.00 -0.256 N ATOM 17 H LIG 1 10.345 2.370 1.606 0.00 0.00 +0.157 HD ATOM 18 C LIG 1 11.074 1.145 0.164 0.00 0.00 +0.219 C ATOM 19 O LIG 1 12.183 1.671 0.144 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 10.742 -0.067 -0.672 0.00 0.00 +0.097 C ATOM 21 C LIG 1 9.244 -0.176 -0.910 0.00 0.00 +0.027 C ENDBRANCH 9 13 ENDBRANCH 3 5 BRANCH 1 23 ATOM 22 C LIG 1 -1.377 -0.349 -0.086 0.00 0.00 +0.401 C ATOM 23 N LIG 1 -0.062 -0.606 0.157 0.00 0.00 -0.275 N ATOM 24 H LIG 1 0.273 -0.321 1.069 0.00 0.00 +0.152 HD ATOM 25 O LIG 1 -1.950 -0.545 -1.147 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O LIG 1 -1.945 0.161 1.034 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 -5.198 0.889 0.863 0.00 0.00 +0.058 C ATOM 28 C LIG 1 -4.185 1.063 2.063 0.00 0.00 +0.064 C ATOM 29 C LIG 1 -3.317 0.461 0.932 0.00 0.00 +0.118 C ATOM 30 C LIG 1 -4.506 -0.503 0.682 0.00 0.00 +0.064 C ATOM 31 C LIG 1 -4.033 1.470 -0.005 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 -7.088 0.059 -1.227 0.00 0.00 +0.132 C ATOM 33 N LIG 1 -7.498 0.898 -0.115 0.00 0.00 -0.304 N ATOM 34 C LIG 1 -6.642 1.274 0.924 0.00 0.00 +0.222 C ATOM 35 O LIG 1 -7.067 1.911 1.899 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 -8.933 1.098 0.068 0.00 0.00 +0.111 C BRANCH 36 37 ATOM 37 C LIG 1 -9.559 -0.115 0.686 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -10.081 -1.247 -0.165 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -11.044 -0.347 0.557 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 TORSDOF 8