REMARK Name = BDB047407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.234 1.379 1.586 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.024 1.819 1.999 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -2.090 0.921 2.127 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.918 -0.434 1.829 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.648 -0.871 1.436 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.420 0.027 1.309 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.993 -1.363 1.948 0.00 0.00 -0.264 N ATOM 8 C LIG 1 -4.380 -1.001 1.572 0.00 0.00 +0.121 C ATOM 9 C LIG 1 -5.165 -2.300 1.223 0.00 0.00 +0.106 C ATOM 10 N LIG 1 -5.109 -3.383 2.215 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 -4.858 -4.248 1.732 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -4.109 -3.130 3.261 0.00 0.00 +0.178 C ATOM 13 C LIG 1 -2.806 -2.522 2.729 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -1.721 -2.986 3.078 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 -4.529 -0.047 0.356 0.00 0.00 +0.184 C BRANCH 15 16 ATOM 16 O LIG 1 -3.949 -0.629 -0.816 0.00 0.00 -0.373 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.934 0.259 -1.935 0.00 0.00 +0.196 C BRANCH 17 18 ATOM 18 C LIG 1 -5.284 0.348 -2.588 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -5.834 1.578 -2.930 0.00 0.00 +0.116 A ATOM 20 N LIG 1 -7.037 1.732 -3.528 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 -7.723 0.604 -3.811 0.00 0.00 +0.111 A ATOM 22 C LIG 1 -7.262 -0.670 -3.524 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.021 -0.796 -2.906 0.00 0.00 +0.009 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 O LIG 1 1.183 2.360 1.499 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.504 1.945 1.142 0.00 0.00 +0.231 C BRANCH 25 26 ATOM 26 C LIG 1 3.397 3.183 1.118 0.00 0.00 +0.069 C BRANCH 26 27 ATOM 27 C LIG 1 4.804 2.845 0.647 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 O LIG 1 5.396 1.935 1.573 0.00 0.00 -0.375 OA BRANCH 28 29 ATOM 29 C LIG 1 6.599 1.348 1.062 0.00 0.00 +0.198 C BRANCH 29 31 ATOM 30 C LIG 1 6.846 -0.025 -1.075 0.00 0.00 +0.125 A ATOM 31 C LIG 1 6.282 0.146 0.202 0.00 0.00 +0.020 A ATOM 32 C LIG 1 5.416 -0.842 0.709 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.102 -1.971 -0.043 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.654 -2.130 -1.309 0.00 0.00 +0.004 A ATOM 35 C LIG 1 6.523 -1.163 -1.823 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 8.304 0.811 -2.771 0.00 0.00 +0.277 C ATOM 37 O LIG 1 7.688 0.970 -1.499 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13