REMARK Name = BDB041056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.283 0.505 0.511 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.291 -0.147 -0.265 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.877 -0.110 0.495 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -2.323 -0.560 0.573 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -3.019 -0.094 -0.679 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -3.413 -1.220 -1.414 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -4.104 -1.125 -2.603 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.408 0.159 -3.058 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -4.027 1.303 -2.332 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -5.269 0.348 -4.537 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -3.031 -2.388 -0.760 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -3.238 -3.330 -1.060 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.327 1.182 -1.127 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.789 0.096 1.842 0.00 0.00 -0.242 N ATOM 15 C LIG 1 -1.735 0.754 2.512 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.718 1.339 3.581 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -2.408 -2.112 0.465 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -2.027 -2.953 1.264 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.604 0.633 1.646 0.00 0.00 +0.061 A ATOM 20 C LIG 1 0.685 1.066 1.626 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -4.155 0.147 2.294 0.00 0.00 +0.075 A ATOM 22 C LIG 1 -5.157 -0.737 1.862 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -4.891 -1.753 1.039 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -6.482 -0.645 2.301 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -6.855 0.348 3.196 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -5.891 1.240 3.646 0.00 0.00 +0.043 A ATOM 27 CL LIG 1 -6.338 2.487 4.744 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -4.565 1.142 3.204 0.00 0.00 +0.046 A ENDBRANCH 14 21 BRANCH 1 30 ATOM 29 C LIG 1 3.507 -0.434 -0.040 0.00 0.00 +0.149 A ATOM 30 C LIG 1 2.671 0.645 0.250 0.00 0.00 +0.107 A ATOM 31 C LIG 1 3.241 1.906 0.344 0.00 0.00 +0.142 A ATOM 32 N LIG 1 4.549 2.162 0.119 0.00 0.00 -0.238 NA ATOM 33 C LIG 1 5.359 1.129 -0.190 0.00 0.00 +0.124 A ATOM 34 C LIG 1 4.859 -0.174 -0.281 0.00 0.00 +0.091 A BRANCH 33 35 ATOM 35 N LIG 1 6.731 1.359 -0.443 0.00 0.00 -0.321 N ATOM 36 C LIG 1 7.031 2.779 -0.645 0.00 0.00 +0.130 C ATOM 37 C LIG 1 7.585 0.716 0.557 0.00 0.00 +0.130 C ENDBRANCH 33 35 BRANCH 29 39 ATOM 38 C LIG 1 3.817 -2.797 -0.240 0.00 0.00 +0.277 C ATOM 39 O LIG 1 2.958 -1.688 -0.011 0.00 0.00 -0.493 OA ENDBRANCH 29 39 ENDBRANCH 1 30 BRANCH 2 40 ATOM 40 C LIG 1 0.595 -0.670 -1.657 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.296 -2.156 -1.821 0.00 0.00 +0.014 C ATOM 42 C LIG 1 -0.081 0.163 -2.745 0.00 0.00 +0.014 C ENDBRANCH 2 40 TORSDOF 5