REMARK Name = BDB030827 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.252 -0.624 -0.289 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.646 -0.461 -0.260 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.274 0.782 -0.508 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.752 0.947 -0.424 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.514 -0.096 0.109 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -3.984 -0.747 0.671 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.638 -0.716 -0.612 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -6.836 0.235 -0.861 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -7.721 -0.395 -1.696 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -7.522 0.465 0.292 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.458 1.559 -1.509 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -5.650 2.390 -0.677 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -4.293 2.124 -0.802 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.449 3.274 -1.262 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -2.073 3.118 -1.219 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -1.243 4.248 -1.612 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -4.001 4.302 -1.660 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -1.468 1.877 -0.871 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -0.076 1.711 -0.924 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.517 0.479 -0.642 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -6.117 -1.984 0.085 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.180 -3.032 0.644 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.017 -2.197 1.578 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 0.302 -1.899 -0.060 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.375 -2.581 0.266 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.652 -1.620 1.304 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.425 -1.284 0.882 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.597 -2.243 0.414 0.00 0.00 +0.147 A ATOM 29 C LIG 1 2.002 -3.569 0.363 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 0.996 -4.845 -0.199 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 3.276 -3.828 0.804 0.00 0.00 +0.137 A ATOM 32 N LIG 1 4.112 -2.880 1.271 0.00 0.00 -0.221 NA BRANCH 26 38 ATOM 33 C LIG 1 6.095 0.501 -1.907 0.00 0.00 +0.132 C ATOM 34 N LIG 1 5.726 0.367 -0.512 0.00 0.00 -0.301 N ATOM 35 C LIG 1 4.548 0.983 -0.059 0.00 0.00 +0.236 C ATOM 36 O LIG 1 3.876 1.736 -0.763 0.00 0.00 -0.274 OA ATOM 37 C LIG 1 4.212 0.752 1.439 0.00 0.00 +0.163 C ATOM 38 N LIG 1 4.463 -0.642 1.831 0.00 0.00 -0.283 N ATOM 39 C LIG 1 5.914 -0.797 1.736 0.00 0.00 +0.094 C ATOM 40 C LIG 1 6.393 0.464 2.481 0.00 0.00 +0.026 C ATOM 41 C LIG 1 5.269 1.495 2.275 0.00 0.00 +0.034 C ATOM 42 C LIG 1 6.339 -0.740 0.245 0.00 0.00 +0.130 C ENDBRANCH 26 38 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4