REMARK Name = BDB027426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.060 -0.553 1.620 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.004 -1.204 0.980 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.323 -2.402 0.324 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.544 -2.985 0.269 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.556 -2.358 0.901 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.343 -1.155 1.573 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.875 -3.019 0.811 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.840 -2.906 1.830 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -6.075 -3.543 1.716 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.969 -3.413 2.706 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.380 -4.304 0.597 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.569 -4.911 0.494 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.450 -4.442 -0.423 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.209 -3.806 -0.313 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.328 -0.783 0.904 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.665 0.030 -0.289 0.00 0.00 +0.131 C ATOM 17 C LIG 1 3.179 -0.162 -0.657 0.00 0.00 +0.058 C ATOM 18 C LIG 1 4.019 0.166 0.610 0.00 0.00 +0.030 C ATOM 19 C LIG 1 3.563 -0.600 1.861 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.065 -0.436 2.117 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.666 0.708 -1.821 0.00 0.00 -0.022 A ATOM 22 C LIG 1 2.958 1.815 -2.308 0.00 0.00 +0.045 A ATOM 23 C LIG 1 3.502 2.551 -3.354 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 2.681 3.920 -3.983 0.00 0.00 -0.062 Cl ATOM 25 N LIG 1 4.679 2.285 -3.951 0.00 0.00 -0.244 NA ATOM 26 C LIG 1 5.354 1.223 -3.474 0.00 0.00 +0.113 A ATOM 27 C LIG 1 4.901 0.426 -2.433 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 3.389 -1.595 -0.995 0.00 0.00 -0.320 NA ATOM 29 H LIG 1 2.867 -1.801 -1.847 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 2.915 -2.140 -0.269 0.00 0.00 +0.119 HD ENDBRANCH 17 28 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.974 0.782 2.324 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -1.298 3.837 -1.429 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -0.798 3.328 -0.221 0.00 0.00 +0.147 A ATOM 34 N LIG 1 0.262 3.701 0.582 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 0.235 2.854 1.588 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -0.739 1.901 1.430 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -1.462 2.236 0.317 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -2.556 1.633 -0.173 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -2.955 2.215 -1.321 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -2.399 3.264 -1.966 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -0.719 4.902 -2.102 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -1.354 5.351 -2.749 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.132 5.494 -1.525 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 7