REMARK Name = BDB041560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.382 -0.363 0.599 0.00 0.00 -0.232 N ATOM 2 C LIG 1 0.715 -0.981 1.167 0.00 0.00 +0.254 C ATOM 3 O LIG 1 0.877 -2.103 1.607 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.782 0.031 1.191 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.074 -0.087 1.668 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.916 1.031 1.582 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.412 2.236 1.032 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.091 2.345 0.555 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.289 1.212 0.641 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.133 1.011 0.219 0.00 0.00 +0.153 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.011 -2.766 0.358 0.00 0.00 +0.124 A ATOM 12 N LIG 1 -1.814 -2.243 0.630 0.00 0.00 -0.199 NA ATOM 13 C LIG 1 -1.621 -0.953 0.352 0.00 0.00 +0.227 A ATOM 14 N LIG 1 -2.577 -0.157 -0.157 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.786 -0.684 -0.450 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -4.029 -2.022 -0.197 0.00 0.00 +0.068 A BRANCH 15 17 ATOM 17 C LIG 1 -4.843 0.327 -1.100 0.00 0.00 +0.073 C ATOM 18 C LIG 1 -5.345 -0.055 -2.541 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -6.761 0.416 -2.137 0.00 0.00 -0.011 C ATOM 20 C LIG 1 -7.920 -0.420 -2.642 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -6.348 0.199 -0.662 0.00 0.00 +0.024 C BRANCH 17 22 ATOM 22 C LIG 1 -4.355 1.845 -1.006 0.00 0.00 +0.145 A ATOM 23 N LIG 1 -4.104 2.573 0.126 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.197 2.162 1.499 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -3.717 3.807 -0.299 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -3.738 3.847 -1.610 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -4.140 2.611 -2.057 0.00 0.00 -0.134 NA ENDBRANCH 17 22 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 N LIG 1 -3.153 -4.129 0.633 0.00 0.00 -0.329 N ATOM 29 H LIG 1 -2.230 -4.396 0.988 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -4.178 -5.929 1.905 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -4.193 -4.437 1.609 0.00 0.00 +0.099 C ENDBRANCH 28 31 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 1.563 3.628 -0.031 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.276 3.510 -1.355 0.00 0.00 -0.166 F ATOM 34 F LIG 1 0.408 4.028 0.571 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.425 4.674 0.080 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.346 0.956 2.083 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 6.337 0.417 1.151 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 6.647 1.283 0.011 0.00 0.00 +0.088 C ATOM 39 C LIG 1 7.306 0.538 -1.171 0.00 0.00 +0.000 C ATOM 40 C LIG 1 8.046 1.511 -2.085 0.00 0.00 +0.009 C ATOM 41 C LIG 1 8.232 -0.565 -0.660 0.00 0.00 +0.006 C ATOM 42 C LIG 1 7.472 -1.552 0.232 0.00 0.00 +0.016 C ATOM 43 C LIG 1 6.164 -0.985 0.797 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8