REMARK Name = BDB038515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.987 2.539 -0.509 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.673 2.303 -0.371 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.266 1.107 0.121 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.175 0.103 0.432 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.543 0.328 0.246 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.946 1.584 -0.212 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.120 0.936 0.286 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.779 -0.126 0.889 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.347 -1.127 1.429 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.216 0.166 0.792 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.285 -0.594 1.230 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.581 -0.102 1.011 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.748 1.144 0.357 0.00 0.00 +0.019 A ATOM 14 C LIG 1 3.647 1.911 -0.076 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.378 1.392 0.155 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.035 1.963 -0.179 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.829 3.238 -0.764 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.315 3.238 -2.025 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.202 4.252 -0.107 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.130 3.617 -0.889 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.795 -0.897 1.449 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 O LIG 1 5.593 -1.363 2.786 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 6.173 -2.148 2.860 0.00 0.00 +0.210 HD ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 6.072 -2.107 0.520 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 7.139 -2.991 1.055 0.00 0.00 -0.306 NA ATOM 26 C LIG 1 7.123 -4.273 0.340 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.464 -2.377 0.923 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.534 -0.728 0.516 0.00 0.00 -0.007 A ATOM 29 C LIG 1 -4.607 -1.927 -0.232 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -5.544 -2.916 0.124 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -6.427 -2.719 1.189 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.375 -1.530 1.915 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -5.437 -0.549 1.584 0.00 0.00 +0.010 A BRANCH 29 34 ATOM 34 C LIG 1 -3.724 -2.221 -1.362 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -3.663 -1.551 -2.560 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -4.466 -0.453 -3.024 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -2.711 -2.181 -3.304 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -2.236 -3.202 -2.635 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -2.884 -3.239 -1.423 0.00 0.00 -0.129 NA ENDBRANCH 29 34 BRANCH 31 40 ATOM 40 C LIG 1 -7.384 -3.730 1.530 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -8.174 -4.536 1.805 0.00 0.00 -0.191 NA ENDBRANCH 31 40 ENDBRANCH 5 28 BRANCH 1 42 ATOM 42 N LIG 1 -3.325 3.792 -1.025 0.00 0.00 -0.329 N ATOM 43 H LIG 1 -2.424 4.255 -1.153 0.00 0.00 +0.147 HD BRANCH 42 45 ATOM 44 C LIG 1 -4.375 5.969 -0.756 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -4.199 4.581 -0.160 0.00 0.00 +0.099 C ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 11