REMARK Name = BDB001419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.001 0.400 -0.203 0.00 0.00 -0.277 N ATOM 2 C LIG 1 0.816 -1.047 -0.368 0.00 0.00 +0.193 C ATOM 3 C LIG 1 -0.627 -1.275 0.122 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -0.905 -1.587 1.282 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -1.632 -1.023 -0.834 0.00 0.00 -0.269 N ATOM 6 C LIG 1 -1.397 -0.321 -2.067 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.432 0.703 -2.216 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.264 1.356 -3.452 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.033 0.988 -4.550 0.00 0.00 +0.014 A ATOM 10 C LIG 1 -1.981 -0.020 -4.427 0.00 0.00 +0.016 A ATOM 11 I LIG 1 -0.771 1.948 -6.371 0.00 0.00 -0.044 I ATOM 12 C LIG 1 -2.162 -0.662 -3.196 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.367 1.262 -1.093 0.00 0.00 +0.250 C ATOM 14 O LIG 1 0.429 2.487 -1.004 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 1.937 -1.927 0.169 0.00 0.00 -0.018 A ATOM 16 C LIG 1 1.796 -2.848 1.217 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.876 -3.641 1.626 0.00 0.00 +0.020 A ATOM 18 C LIG 1 4.107 -3.529 0.989 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 5.431 -4.499 1.504 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.272 -2.633 -0.061 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.195 -1.842 -0.468 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 22 ATOM 22 C LIG 1 1.404 0.944 1.108 0.00 0.00 +0.146 C BRANCH 22 24 ATOM 23 C LIG 1 3.507 2.359 0.658 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.887 1.237 1.244 0.00 0.00 -0.009 A ATOM 25 C LIG 1 3.672 0.352 2.013 0.00 0.00 +0.008 A ATOM 26 C LIG 1 5.042 0.553 2.179 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.640 1.665 1.607 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 7.325 1.939 1.827 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 4.878 2.573 0.876 0.00 0.00 +0.043 A BRANCH 23 30 ATOM 30 N LIG 1 2.771 3.401 0.079 0.00 0.00 -0.358 N ATOM 31 H LIG 1 3.288 3.978 -0.575 0.00 0.00 +0.142 HD ATOM 32 H LIG 1 1.863 3.130 -0.315 0.00 0.00 +0.142 HD ENDBRANCH 23 30 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 5 33 ATOM 33 C LIG 1 -3.020 -1.264 -0.412 0.00 0.00 +0.114 C BRANCH 33 34 ATOM 34 C LIG 1 -3.619 -0.031 0.274 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 -5.059 -0.286 0.717 0.00 0.00 +0.013 C BRANCH 35 36 ATOM 36 C LIG 1 -5.644 0.928 1.438 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 C LIG 1 -7.080 0.698 1.847 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -7.744 -0.286 1.563 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -7.580 1.726 2.570 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -6.942 2.449 2.724 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10