REMARK Name = BDB038794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.637 -0.190 -0.459 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.780 -0.098 -0.130 0.00 0.00 -0.303 N ATOM 3 H LIG 1 1.011 0.426 0.711 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.764 -0.322 -1.071 0.00 0.00 +0.230 C ATOM 5 O LIG 1 1.520 -0.728 -2.202 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 3.193 -0.062 -0.534 0.00 0.00 +0.138 C BRANCH 6 7 ATOM 7 N LIG 1 3.502 -1.077 0.493 0.00 0.00 -0.320 NA ATOM 8 H LIG 1 2.767 -1.068 1.201 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 3.441 -2.002 0.060 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 4.228 -0.092 -1.667 0.00 0.00 +0.029 C BRANCH 10 11 ATOM 11 C LIG 1 5.592 0.511 -1.309 0.00 0.00 +0.023 C BRANCH 11 12 ATOM 12 C LIG 1 6.386 -0.275 -0.266 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 N LIG 1 7.755 0.216 -0.198 0.00 0.00 -0.356 N ATOM 14 H LIG 1 8.283 0.018 -1.041 0.00 0.00 +0.162 HD BRANCH 13 15 ATOM 15 C LIG 1 8.123 1.386 0.367 0.00 0.00 +0.188 C ATOM 16 N LIG 1 7.456 2.141 1.157 0.00 0.00 -0.269 NA ATOM 17 H LIG 1 6.543 1.720 1.331 0.00 0.00 +0.190 HD BRANCH 15 18 ATOM 18 N LIG 1 9.377 1.732 0.022 0.00 0.00 -0.370 N ATOM 19 H LIG 1 9.652 2.542 0.571 0.00 0.00 +0.159 HD ATOM 20 H LIG 1 10.035 0.978 0.171 0.00 0.00 +0.159 HD ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 -1.419 0.698 0.530 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -2.727 0.947 0.182 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -3.168 0.308 -0.474 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -0.895 1.155 1.546 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.647 1.578 1.128 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 -4.298 0.482 1.992 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -4.278 -0.714 1.708 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -4.951 0.910 3.115 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.282 0.175 3.729 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -4.701 1.786 3.556 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 -4.700 2.456 0.429 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -5.440 1.781 -0.706 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -6.532 0.940 -0.452 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -7.189 0.299 -1.503 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.765 0.493 -2.816 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.684 1.330 -3.081 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.024 1.972 -2.032 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 -1.150 -1.639 -0.504 0.00 0.00 +0.043 C BRANCH 38 40 ATOM 39 C LIG 1 0.035 -2.562 1.581 0.00 0.00 +0.016 C ATOM 40 C LIG 1 -1.294 -2.379 0.846 0.00 0.00 +0.092 C BRANCH 40 41 ATOM 41 C LIG 1 -1.938 -3.743 0.612 0.00 0.00 +0.393 C ATOM 42 F LIG 1 -1.150 -4.532 -0.153 0.00 0.00 -0.170 F ATOM 43 F LIG 1 -2.153 -4.391 1.779 0.00 0.00 -0.170 F ATOM 44 F LIG 1 -3.129 -3.627 -0.014 0.00 0.00 -0.170 F ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 17