REMARK Name = BDB006244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.226 -0.522 -0.253 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -1.898 -1.247 0.868 0.00 0.00 -0.253 N ATOM 3 C LIG 1 -0.961 -1.601 1.888 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.136 -2.216 2.927 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.306 -1.078 1.425 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.524 -0.991 1.938 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 2.261 -0.443 0.916 0.00 0.00 -0.232 N ATOM 8 C LIG 1 1.429 0.066 -0.104 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.182 -0.449 0.200 0.00 0.00 +0.031 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.251 -1.601 0.841 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.024 -1.432 -0.251 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.367 -1.780 -0.293 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.102 -1.557 -1.530 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.032 -2.346 0.797 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.214 -2.678 0.775 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.192 -2.521 2.022 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.935 -3.171 3.433 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.899 -2.164 2.017 0.00 0.00 +0.050 A ENDBRANCH 2 10 BRANCH 1 23 ATOM 19 C LIG 1 -2.600 3.433 -1.362 0.00 0.00 +0.126 A ATOM 20 C LIG 1 -2.431 3.163 -0.007 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -1.982 1.898 0.422 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -1.819 1.702 1.907 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -1.708 0.894 -0.544 0.00 0.00 -0.019 A ATOM 24 C LIG 1 -1.893 1.215 -1.914 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.334 2.472 -2.325 0.00 0.00 +0.042 A BRANCH 19 27 ATOM 26 C LIG 1 -3.408 5.747 -2.097 0.00 0.00 +0.135 C ATOM 27 N LIG 1 -3.038 4.688 -1.758 0.00 0.00 -0.350 NA ENDBRANCH 19 27 ENDBRANCH 1 23 BRANCH 7 28 ATOM 28 C LIG 1 3.671 -0.445 1.067 0.00 0.00 +0.108 A ATOM 29 C LIG 1 4.530 -0.865 0.040 0.00 0.00 +0.145 A ATOM 30 C LIG 1 5.912 -0.828 0.264 0.00 0.00 +0.049 A ATOM 31 C LIG 1 6.427 -0.435 1.506 0.00 0.00 +0.022 A ATOM 32 C LIG 1 5.566 -0.087 2.548 0.00 0.00 +0.054 A ATOM 33 C LIG 1 4.187 -0.104 2.332 0.00 0.00 +0.050 A BRANCH 29 34 ATOM 34 O LIG 1 3.960 -1.345 -1.105 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 4.796 -2.067 -2.004 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 32 36 ATOM 36 C LIG 1 6.095 0.292 3.825 0.00 0.00 +0.099 C ATOM 37 N LIG 1 6.537 0.607 4.850 0.00 0.00 -0.191 NA ENDBRANCH 32 36 ENDBRANCH 7 28 BRANCH 8 38 ATOM 38 C LIG 1 1.767 1.070 -1.184 0.00 0.00 +0.032 C ATOM 39 C LIG 1 2.979 1.960 -0.931 0.00 0.00 +0.014 C ATOM 40 C LIG 1 1.791 0.457 -2.583 0.00 0.00 +0.014 C ENDBRANCH 8 38 TORSDOF 7