REMARK Name = BDB006300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.406 0.043 0.761 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.612 -0.522 -0.264 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.548 -0.912 0.376 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.857 -1.583 0.181 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.326 -1.746 1.579 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.380 -1.300 2.534 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.391 -1.431 3.747 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.299 -0.763 1.734 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.905 -0.278 1.998 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.558 -2.289 1.912 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.333 -1.714 3.087 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.034 -0.658 3.634 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.479 -2.390 3.445 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -5.978 -2.006 4.240 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.019 -3.420 2.718 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.410 -3.851 1.607 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.077 -5.119 0.657 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.151 -3.267 1.200 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.738 -0.653 -0.631 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -3.282 -1.106 -1.844 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -4.115 -0.281 -2.600 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -4.602 -0.753 -3.756 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -4.438 1.002 -2.169 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.919 1.463 -0.956 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -3.081 0.641 -0.193 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -5.292 1.835 -2.956 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -5.982 2.531 -3.578 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 2.982 1.645 -0.283 0.00 0.00 +0.245 A ATOM 29 C LIG 1 2.612 0.773 0.711 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.503 0.689 1.755 0.00 0.00 +0.147 A ATOM 31 N LIG 1 4.692 1.329 1.779 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 5.006 2.114 0.738 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.167 2.292 -0.294 0.00 0.00 -0.178 NA BRANCH 32 34 ATOM 34 N LIG 1 6.223 2.796 0.745 0.00 0.00 -0.306 N ATOM 35 C LIG 1 6.696 3.208 -0.565 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.212 2.259 1.665 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 2.522 2.977 -2.167 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.069 1.974 -1.262 0.00 0.00 -0.478 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 1.073 -0.756 -1.681 0.00 0.00 +0.032 C ATOM 40 C LIG 1 0.197 -0.039 -2.706 0.00 0.00 +0.014 C ATOM 41 C LIG 1 1.123 -2.257 -1.990 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 7