REMARK Name = BDB038452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.043 -2.051 -1.640 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.803 -1.823 -1.178 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.627 -1.120 -0.045 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.717 -0.603 0.651 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.018 -0.815 0.174 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.167 -1.583 -0.982 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.310 -0.908 0.418 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.842 -1.323 -0.251 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.007 -1.878 -1.321 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.977 -0.943 0.602 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.328 -1.136 0.383 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.230 -0.678 1.356 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.734 -0.046 2.522 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.353 0.148 2.729 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.487 -0.316 1.743 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -0.004 -0.259 1.677 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.825 0.824 3.965 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.029 0.000 4.700 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.056 1.908 3.666 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.795 1.269 4.808 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.721 -0.880 1.165 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.221 -0.275 -0.075 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.259 1.204 -0.034 0.00 0.00 +0.116 C ATOM 24 C LIG 1 7.668 1.775 0.243 0.00 0.00 +0.129 C ATOM 25 C LIG 1 7.650 3.297 0.273 0.00 0.00 +0.039 C ATOM 26 O LIG 1 8.631 1.374 -0.746 0.00 0.00 -0.374 OA ATOM 27 C LIG 1 8.328 0.111 -1.355 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.550 -0.823 -0.419 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -5.189 -0.236 0.863 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -6.126 0.606 0.213 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -7.242 1.086 0.920 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.429 0.768 2.264 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.508 -0.043 2.916 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.404 -0.543 2.222 0.00 0.00 +0.009 A BRANCH 30 35 ATOM 35 C LIG 1 -6.001 0.994 -1.192 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -5.038 1.814 -1.729 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -3.981 2.513 -1.051 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -5.290 1.878 -3.065 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.354 1.165 -3.346 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.810 0.622 -2.168 0.00 0.00 -0.129 NA ENDBRANCH 30 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -3.117 -2.810 -2.805 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -2.138 -2.972 -3.050 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -5.123 -3.021 -4.181 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -3.866 -2.212 -3.907 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8