REMARK Name = BDB021031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 -1.151 -1.063 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.392 -0.850 -0.572 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.512 -1.134 -1.374 0.00 0.00 +0.072 A ATOM 4 N LIG 1 3.771 -0.879 -0.983 0.00 0.00 -0.246 NA ATOM 5 C LIG 1 3.997 -0.336 0.241 0.00 0.00 +0.086 A ATOM 6 C LIG 1 2.974 0.016 1.106 0.00 0.00 +0.081 A ATOM 7 C LIG 1 2.320 -1.704 -2.624 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.049 -2.009 -3.109 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.663 -0.261 0.683 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -0.066 -1.736 -2.327 0.00 0.00 +0.011 A ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -5.427 4.092 -3.660 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.154 3.010 -2.744 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -5.882 2.316 -2.686 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -3.881 2.504 -2.668 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -3.702 1.480 -1.752 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -2.429 0.758 -1.844 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -2.155 -0.065 -0.637 0.00 0.00 +0.064 A ATOM 18 N LIG 1 -3.006 -0.123 0.436 0.00 0.00 -0.328 N ATOM 19 C LIG 1 -2.458 -0.935 1.385 0.00 0.00 +0.114 A ATOM 20 N LIG 1 -1.299 -1.408 0.982 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 -4.249 0.607 0.502 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -1.100 -0.881 -0.273 0.00 0.00 +0.094 A ATOM 23 C LIG 1 -4.754 0.902 -0.906 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -2.967 2.942 -3.361 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -3.073 -1.258 2.775 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -2.830 -2.617 3.379 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -4.193 -2.262 2.862 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 5.407 -0.152 0.522 0.00 0.00 +0.038 A ATOM 29 C LIG 1 6.077 -0.567 1.655 0.00 0.00 +0.118 A ATOM 30 N LIG 1 7.387 -0.230 1.466 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.479 -0.445 2.383 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.628 0.342 0.272 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 6.426 0.360 -0.312 0.00 0.00 +0.144 A ENDBRANCH 5 28 BRANCH 6 34 ATOM 34 C LIG 1 3.212 0.667 2.432 0.00 0.00 +0.419 C ATOM 35 F LIG 1 2.081 1.218 2.967 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.663 -0.202 3.380 0.00 0.00 -0.166 F ATOM 37 F LIG 1 4.109 1.690 2.393 0.00 0.00 -0.166 F ENDBRANCH 6 34 TORSDOF 4