REMARK Name = BDB038468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.779 1.714 0.485 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.452 1.631 0.294 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 0.164 0.449 0.535 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -0.542 -0.666 0.970 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -1.923 -0.578 1.197 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -2.533 0.656 0.970 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.554 0.414 0.314 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.428 -0.638 0.546 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.237 -1.751 0.998 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.761 -0.169 0.142 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.964 -0.849 0.172 0.00 0.00 +0.019 A ATOM 12 C LIG 1 6.112 -0.179 -0.276 0.00 0.00 -0.021 A ATOM 13 C LIG 1 6.008 1.161 -0.721 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.774 1.842 -0.744 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.653 1.146 -0.303 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.227 1.590 -0.207 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.664 3.266 -1.222 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.191 4.099 -0.256 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.814 3.394 -2.277 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.850 3.797 -1.628 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 7.457 -0.870 -0.246 0.00 0.00 +0.194 C BRANCH 21 22 ATOM 22 O LIG 1 7.387 -2.192 -0.778 0.00 0.00 -0.378 OA ATOM 23 C LIG 1 7.404 -2.215 -2.200 0.00 0.00 +0.194 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 24 ATOM 24 C LIG 1 -2.690 -1.755 1.661 0.00 0.00 -0.007 A ATOM 25 C LIG 1 -3.830 -2.263 0.988 0.00 0.00 +0.027 A ATOM 26 C LIG 1 -4.474 -3.414 1.483 0.00 0.00 +0.012 A ATOM 27 C LIG 1 -4.028 -4.049 2.641 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -2.926 -3.546 3.320 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -2.265 -2.417 2.833 0.00 0.00 +0.009 A BRANCH 25 30 ATOM 30 C LIG 1 -4.359 -1.643 -0.230 0.00 0.00 +0.164 A ATOM 31 N LIG 1 -5.622 -1.118 -0.374 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -6.656 -1.025 0.623 0.00 0.00 +0.152 C ATOM 33 C LIG 1 -5.697 -0.629 -1.642 0.00 0.00 +0.225 A ATOM 34 N LIG 1 -4.552 -0.817 -2.251 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 -3.712 -1.452 -1.366 0.00 0.00 -0.129 NA ENDBRANCH 25 30 ENDBRANCH 5 24 BRANCH 1 36 ATOM 36 N LIG 1 -2.366 2.948 0.169 0.00 0.00 -0.329 N ATOM 37 H LIG 1 -1.569 3.513 -0.127 0.00 0.00 +0.147 HD BRANCH 36 39 ATOM 38 C LIG 1 -3.802 4.220 -1.328 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -3.335 2.830 -0.923 0.00 0.00 +0.099 C ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 8