REMARK Name = BDB030806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.561 -1.349 0.813 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.822 -0.737 0.905 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.780 -0.786 -0.137 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -4.126 -0.149 0.000 0.00 0.00 +0.084 A ATOM 5 N LIG 1 -4.494 0.258 1.283 0.00 0.00 -0.337 N ATOM 6 H LIG 1 -3.984 -0.191 2.036 0.00 0.00 +0.146 HD ATOM 7 C LIG 1 -5.040 1.549 1.667 0.00 0.00 +0.077 C ATOM 8 C LIG 1 -6.001 2.124 0.634 0.00 0.00 +0.063 C ATOM 9 C LIG 1 -6.819 1.017 -0.004 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -6.181 0.501 -1.163 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -4.915 -0.057 -1.099 0.00 0.00 +0.207 A ATOM 12 C LIG 1 -4.467 -0.637 -2.417 0.00 0.00 +0.295 A ATOM 13 N LIG 1 -3.294 -1.374 -2.447 0.00 0.00 -0.308 N ATOM 14 C LIG 1 -2.915 -2.004 -3.703 0.00 0.00 +0.152 C ATOM 15 O LIG 1 -5.167 -0.468 -3.420 0.00 0.00 -0.264 OA ATOM 16 C LIG 1 -2.421 -1.431 -1.329 0.00 0.00 +0.054 A ATOM 17 C LIG 1 -1.182 -2.087 -1.410 0.00 0.00 +0.028 A ATOM 18 C LIG 1 -0.277 -2.061 -0.346 0.00 0.00 +0.025 A ENDROOT BRANCH 7 19 ATOM 19 C LIG 1 -3.899 2.489 1.949 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -3.165 2.436 3.267 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -4.052 3.608 2.949 0.00 0.00 +0.005 C ENDBRANCH 7 19 BRANCH 1 22 ATOM 22 N LIG 1 0.314 -1.289 1.915 0.00 0.00 -0.298 N ATOM 23 H LIG 1 -0.001 -0.656 2.643 0.00 0.00 +0.154 HD BRANCH 22 26 ATOM 24 C LIG 1 3.773 -1.573 0.842 0.00 0.00 +0.220 A ATOM 25 N LIG 1 2.435 -1.462 0.801 0.00 0.00 -0.198 NA ATOM 26 C LIG 1 1.731 -1.395 1.951 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.370 -1.456 3.180 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.540 -1.361 4.683 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.736 -1.578 3.142 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.447 -1.634 2.000 0.00 0.00 -0.221 NA BRANCH 24 38 ATOM 31 C LIG 1 7.577 0.580 -0.359 0.00 0.00 +0.012 C ATOM 32 C LIG 1 6.093 0.219 -0.345 0.00 0.00 +0.038 C ATOM 33 C LIG 1 5.380 0.786 -1.579 0.00 0.00 +0.175 C ATOM 34 F LIG 1 5.452 2.147 -1.532 0.00 0.00 -0.245 F ATOM 35 C LIG 1 3.903 0.379 -1.639 0.00 0.00 +0.038 C ATOM 36 C LIG 1 3.243 0.898 -2.916 0.00 0.00 +0.012 C ATOM 37 C LIG 1 3.787 -1.147 -1.548 0.00 0.00 +0.114 C ATOM 38 N LIG 1 4.480 -1.634 -0.355 0.00 0.00 -0.299 N ATOM 39 C LIG 1 5.904 -1.303 -0.292 0.00 0.00 +0.114 C ENDBRANCH 24 38 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 4