REMARK Name = BDB039603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.199 0.358 0.375 0.00 0.00 -0.326 N ATOM 2 C LIG 1 0.129 -0.268 -0.433 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -1.203 0.488 -0.210 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.605 0.525 1.220 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -0.498 1.112 2.015 0.00 0.00 +0.103 C ATOM 6 C LIG 1 0.848 0.373 1.814 0.00 0.00 +0.120 C ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.386 2.244 0.197 0.00 0.00 +0.067 C ATOM 8 C LIG 1 3.596 0.759 0.087 0.00 0.00 +0.060 A ATOM 9 C LIG 1 2.501 -0.129 0.157 0.00 0.00 +0.051 A ATOM 10 C LIG 1 2.786 -1.495 0.021 0.00 0.00 +0.027 A ATOM 11 C LIG 1 4.093 -1.930 -0.185 0.00 0.00 +0.035 A ATOM 12 C LIG 1 5.097 -0.978 -0.240 0.00 0.00 +0.126 A ATOM 13 N LIG 1 4.883 0.358 -0.100 0.00 0.00 -0.245 NA BRANCH 12 14 ATOM 14 C LIG 1 6.516 -1.398 -0.471 0.00 0.00 +0.263 C ATOM 15 N LIG 1 7.420 -0.354 -0.423 0.00 0.00 -0.307 N ATOM 16 H LIG 1 7.019 0.574 -0.306 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 6.811 -2.568 -0.692 0.00 0.00 -0.269 OA BRANCH 15 18 ATOM 18 C LIG 1 8.805 -0.507 -0.709 0.00 0.00 +0.073 C ATOM 19 C LIG 1 9.773 -0.922 0.363 0.00 0.00 +0.024 C ATOM 20 C LIG 1 9.806 0.479 -0.172 0.00 0.00 +0.024 C ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 1 9 BRANCH 4 21 ATOM 21 C LIG 1 -2.833 1.314 1.408 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 C LIG 1 -4.065 0.605 0.898 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.784 1.113 -0.189 0.00 0.00 +0.152 A ATOM 24 F LIG 1 -4.375 2.238 -0.797 0.00 0.00 -0.203 F ATOM 25 C LIG 1 -5.918 0.457 -0.667 0.00 0.00 +0.090 A ATOM 26 N LIG 1 -6.630 0.971 -1.772 0.00 0.00 -0.304 N ATOM 27 H LIG 1 -6.296 1.826 -2.205 0.00 0.00 +0.171 HD ATOM 28 C LIG 1 -7.755 0.403 -2.329 0.00 0.00 +0.333 A ATOM 29 N LIG 1 -8.166 -0.774 -1.688 0.00 0.00 -0.251 N ATOM 30 C LIG 1 -7.536 -1.351 -0.603 0.00 0.00 +0.151 A ATOM 31 N LIG 1 -8.149 -2.450 -0.212 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -9.207 -2.600 -1.071 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -9.240 -1.580 -1.991 0.00 0.00 +0.117 A ATOM 34 O LIG 1 -8.375 0.835 -3.289 0.00 0.00 -0.246 OA ATOM 35 C LIG 1 -6.351 -0.723 -0.054 0.00 0.00 +0.044 A ATOM 36 C LIG 1 -5.647 -1.245 1.032 0.00 0.00 +0.014 A ATOM 37 C LIG 1 -4.509 -0.584 1.504 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 5