REMARK Name = BDB044028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.678 -0.887 -0.181 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -3.170 -0.956 -0.765 0.00 0.00 +0.131 C ATOM 3 N LIG 1 -3.493 -2.239 -1.484 0.00 0.00 -0.290 N ATOM 4 C LIG 1 -4.730 -2.886 -1.547 0.00 0.00 +0.249 C ATOM 5 O LIG 1 -4.901 -3.999 -2.047 0.00 0.00 -0.270 OA ATOM 6 C LIG 1 -2.359 -2.985 -2.018 0.00 0.00 +0.109 C ATOM 7 C LIG 1 -1.389 -3.367 -0.910 0.00 0.00 +0.023 C ATOM 8 C LIG 1 -1.365 -2.360 0.238 0.00 0.00 +0.061 C ENDROOT BRANCH 1 13 ATOM 9 N LIG 1 3.607 0.179 -0.066 0.00 0.00 -0.324 N ATOM 10 C LIG 1 2.513 0.313 0.915 0.00 0.00 +0.124 C ATOM 11 C LIG 1 1.317 -0.588 0.577 0.00 0.00 +0.127 C ATOM 12 N LIG 1 0.772 -0.331 -0.769 0.00 0.00 -0.295 N ATOM 13 C LIG 1 -0.548 -0.465 -1.184 0.00 0.00 +0.261 C ATOM 14 O LIG 1 -0.828 -0.267 -2.374 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 1.758 0.151 -1.755 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.207 -0.249 -1.428 0.00 0.00 +0.124 C BRANCH 9 18 ATOM 17 C LIG 1 6.044 -0.034 -0.156 0.00 0.00 +0.142 A ATOM 18 C LIG 1 4.794 -0.467 0.336 0.00 0.00 +0.072 A ATOM 19 C LIG 1 4.796 -1.578 1.193 0.00 0.00 +0.027 A ATOM 20 C LIG 1 5.982 -2.244 1.522 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.196 -1.816 0.994 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.229 -0.709 0.152 0.00 0.00 +0.047 A BRANCH 17 23 ATOM 23 O LIG 1 6.164 1.052 -0.990 0.00 0.00 -0.488 OA BRANCH 23 24 ATOM 24 C LIG 1 5.891 2.273 -0.290 0.00 0.00 +0.257 C BRANCH 24 25 ATOM 25 C LIG 1 7.175 3.100 -0.170 0.00 0.00 +0.200 C BRANCH 25 27 ATOM 26 C LIG 1 7.838 2.631 2.077 0.00 0.00 +0.194 C ATOM 27 O LIG 1 8.154 2.516 0.701 0.00 0.00 -0.380 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 4 28 ATOM 28 C LIG 1 -5.923 -2.272 -0.970 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.316 -2.469 0.358 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -7.511 -1.869 0.784 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -8.267 -1.144 -0.127 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -7.922 -0.987 -1.421 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -6.768 -1.575 -1.824 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -5.487 -3.275 1.315 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -4.417 -2.578 1.779 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.993 -4.429 0.802 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.181 -3.643 2.430 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 4 28 BRANCH 2 38 ATOM 38 C LIG 1 -3.806 0.316 -1.387 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 -3.384 0.853 -2.749 0.00 0.00 +0.158 C BRANCH 39 40 ATOM 40 O LIG 1 -3.158 -0.169 -3.696 0.00 0.00 -0.395 OA ATOM 41 H LIG 1 -2.221 -0.434 -3.563 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 2 38 BRANCH 1 42 ATOM 42 O LIG 1 -1.709 -0.185 1.078 0.00 0.00 -0.475 OA BRANCH 42 43 ATOM 43 C LIG 1 -1.671 1.167 1.220 0.00 0.00 +0.122 A ATOM 44 C LIG 1 -1.842 1.592 2.542 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -1.797 2.947 2.883 0.00 0.00 +0.016 A ATOM 46 C LIG 1 -1.575 3.914 1.896 0.00 0.00 +0.055 A ATOM 47 C LIG 1 -1.403 3.487 0.569 0.00 0.00 +0.016 A ATOM 48 C LIG 1 -1.439 2.126 0.237 0.00 0.00 +0.046 A BRANCH 46 49 ATOM 49 C LIG 1 -1.551 5.380 2.251 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -0.929 5.627 3.437 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.802 5.904 2.365 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -0.905 6.144 1.327 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 14