REMARK Name = BDB027491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.843 0.340 0.023 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.286 -0.450 -0.243 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.206 -0.025 -1.222 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.003 1.166 -1.914 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -0.085 1.933 -1.681 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.959 1.509 -0.736 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.938 1.676 -2.937 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.461 2.419 -4.033 0.00 0.00 +0.051 A ATOM 9 C LIG 1 2.334 2.905 -5.003 0.00 0.00 +0.159 A ATOM 10 F LIG 1 1.845 3.603 -6.038 0.00 0.00 -0.202 F ATOM 11 C LIG 1 3.697 2.670 -4.903 0.00 0.00 +0.158 A ATOM 12 F LIG 1 4.536 3.138 -5.837 0.00 0.00 -0.202 F ATOM 13 C LIG 1 4.204 1.949 -3.830 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.330 1.457 -2.853 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 15 C LIG 1 -2.869 -1.006 0.578 0.00 0.00 +0.176 C ATOM 16 N LIG 1 -1.785 -0.042 0.979 0.00 0.00 -0.316 N ATOM 17 C LIG 1 -2.129 0.968 1.991 0.00 0.00 +0.106 C ATOM 18 C LIG 1 -3.185 0.423 2.946 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -4.485 0.028 2.235 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -4.289 -0.393 0.764 0.00 0.00 +0.080 C BRANCH 15 24 ATOM 21 C LIG 1 -3.039 -1.442 -3.234 0.00 0.00 +0.128 C ATOM 22 N LIG 1 -3.117 -0.947 -1.887 0.00 0.00 -0.317 N ATOM 23 H LIG 1 -3.689 -0.125 -1.686 0.00 0.00 +0.148 HD ATOM 24 C LIG 1 -2.686 -1.681 -0.805 0.00 0.00 +0.235 C ATOM 25 O LIG 1 -2.148 -2.783 -0.919 0.00 0.00 -0.274 OA ENDBRANCH 15 24 BRANCH 20 26 ATOM 26 N LIG 1 -4.583 0.754 -0.131 0.00 0.00 -0.325 NA ATOM 27 H LIG 1 -3.997 1.548 0.123 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 -5.543 1.065 0.033 0.00 0.00 +0.119 HD ENDBRANCH 20 26 ENDBRANCH 1 16 BRANCH 2 29 ATOM 29 C LIG 1 0.593 -1.713 0.525 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 N LIG 1 1.428 -1.432 1.677 0.00 0.00 -0.310 N ATOM 31 C LIG 1 2.795 -1.416 1.708 0.00 0.00 +0.166 A ATOM 32 C LIG 1 3.114 -1.127 3.026 0.00 0.00 +0.147 A ATOM 33 C LIG 1 4.481 -1.041 3.339 0.00 0.00 +0.147 A ATOM 34 N LIG 1 5.384 -1.268 2.359 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 4.927 -1.540 1.117 0.00 0.00 +0.225 A ATOM 36 N LIG 1 1.972 -0.995 3.793 0.00 0.00 -0.231 NA ATOM 37 N LIG 1 3.650 -1.631 0.693 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 0.980 -1.187 2.949 0.00 0.00 +0.202 A BRANCH 33 39 ATOM 39 N LIG 1 4.953 -0.759 4.615 0.00 0.00 -0.341 N ATOM 40 H LIG 1 5.895 -1.099 4.755 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 4.271 -0.944 5.343 0.00 0.00 +0.144 HD ENDBRANCH 33 39 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7