REMARK Name = BDB027468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.232 -0.161 -1.292 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.081 -0.827 -0.842 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.291 -2.009 -0.125 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.498 -2.536 0.188 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.587 -1.871 -0.245 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -2.495 -0.692 -0.979 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.878 -2.460 0.133 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.278 -3.751 -0.297 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -5.508 -4.279 0.149 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -6.334 -3.533 0.982 0.00 0.00 +0.159 A ATOM 11 F LIG 1 -7.502 -4.052 1.383 0.00 0.00 -0.202 F ATOM 12 C LIG 1 -5.955 -2.264 1.389 0.00 0.00 +0.159 A ATOM 13 F LIG 1 -6.754 -1.544 2.188 0.00 0.00 -0.202 F ATOM 14 C LIG 1 -4.741 -1.728 0.975 0.00 0.00 +0.051 A BRANCH 8 15 ATOM 15 C LIG 1 -3.420 -4.592 -1.216 0.00 0.00 +0.372 C ATOM 16 F LIG 1 -2.843 -3.888 -2.230 0.00 0.00 -0.204 F ATOM 17 F LIG 1 -2.421 -5.253 -0.573 0.00 0.00 -0.204 F ENDBRANCH 8 15 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 1.192 -0.324 -1.148 0.00 0.00 -0.327 N ATOM 19 C LIG 1 2.111 -0.156 0.006 0.00 0.00 +0.129 C ATOM 20 C LIG 1 3.575 0.149 -0.451 0.00 0.00 +0.061 C ATOM 21 C LIG 1 4.090 -1.036 -1.303 0.00 0.00 +0.027 C ATOM 22 C LIG 1 2.982 -1.778 -2.062 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.775 -0.901 -2.374 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 C LIG 1 4.505 0.430 0.777 0.00 0.00 +0.165 C ATOM 25 O LIG 1 4.125 1.712 1.344 0.00 0.00 -0.370 OA ATOM 26 C LIG 1 4.485 1.852 2.726 0.00 0.00 +0.188 C ATOM 27 C LIG 1 5.705 1.014 3.096 0.00 0.00 +0.188 C ATOM 28 O LIG 1 5.486 -0.389 2.885 0.00 0.00 -0.375 OA ATOM 29 C LIG 1 4.505 -0.656 1.869 0.00 0.00 +0.193 C ENDBRANCH 20 24 BRANCH 20 30 ATOM 30 N LIG 1 3.592 1.368 -1.323 0.00 0.00 -0.321 NA ATOM 31 H LIG 1 4.556 1.585 -1.577 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 3.318 2.152 -0.719 0.00 0.00 +0.119 HD ENDBRANCH 20 30 ENDBRANCH 2 18 BRANCH 1 33 ATOM 33 C LIG 1 -1.155 1.135 -2.060 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -2.619 4.786 0.765 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -1.699 3.961 0.096 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.320 3.974 0.022 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -0.021 2.956 -0.758 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -1.137 2.278 -1.171 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -2.227 2.912 -0.639 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -3.525 2.594 -0.788 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -4.307 3.447 -0.096 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -3.937 4.499 0.666 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -2.240 5.875 1.541 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -2.942 6.113 2.229 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -1.274 5.829 1.845 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 8