REMARK Name = BDB006293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.959 -0.484 0.117 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.000 0.551 0.136 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.132 -0.026 -0.405 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.544 0.232 -0.776 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.983 -1.097 -1.314 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.934 -2.063 -1.235 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.925 -3.233 -1.581 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.185 -1.346 -0.664 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.424 -1.664 -0.326 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.254 -1.305 -1.862 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.130 -0.299 -2.062 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.392 -0.487 -2.607 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.253 0.674 -2.783 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -5.858 -1.742 -3.009 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -6.963 -1.926 -3.513 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -4.905 -2.869 -2.776 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.406 -4.461 -3.203 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -3.697 -2.640 -2.239 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.257 0.659 0.494 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.531 -0.238 1.543 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -3.191 0.197 2.692 0.00 0.00 +0.142 A ATOM 22 F LIG 1 -3.431 -0.691 3.668 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.593 1.522 2.821 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -4.407 2.063 4.237 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -3.333 2.426 1.793 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -2.670 1.998 0.638 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 30 ATOM 27 C LIG 1 6.021 -0.374 0.631 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.354 -1.350 1.258 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.016 -1.375 1.082 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.344 -0.432 0.332 0.00 0.00 +0.145 A ATOM 31 C LIG 1 4.128 0.513 -0.284 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.466 0.576 -0.141 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.066 0.625 0.114 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.382 -0.385 0.840 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.283 -2.301 1.794 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.069 -3.373 2.306 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 1.130 1.929 0.744 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.442 3.004 -0.293 0.00 0.00 +0.014 C ATOM 39 C LIG 1 2.040 2.022 1.966 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6