REMARK Name = BDB039601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.951 1.742 1.419 0.00 0.00 -0.326 N ATOM 2 C LIG 1 0.645 2.959 0.629 0.00 0.00 +0.120 C ATOM 3 C LIG 1 -0.863 3.059 0.292 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -1.731 3.035 1.482 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 -1.221 2.149 2.541 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.210 1.088 2.049 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 4.259 -0.483 0.180 0.00 0.00 +0.126 A ATOM 8 N LIG 1 4.446 0.809 0.523 0.00 0.00 -0.245 NA ATOM 9 C LIG 1 3.362 1.517 0.948 0.00 0.00 +0.060 A ATOM 10 C LIG 1 3.677 2.922 1.381 0.00 0.00 +0.067 C ATOM 11 C LIG 1 2.054 0.988 1.019 0.00 0.00 +0.051 A ATOM 12 C LIG 1 1.927 -0.365 0.667 0.00 0.00 +0.027 A ATOM 13 C LIG 1 3.026 -1.111 0.242 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 14 N LIG 1 5.603 -2.521 0.224 0.00 0.00 -0.310 N ATOM 15 H LIG 1 4.993 -2.823 0.973 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 5.470 -1.235 -0.279 0.00 0.00 +0.262 C ATOM 17 O LIG 1 6.282 -0.728 -1.046 0.00 0.00 -0.269 OA BRANCH 14 19 ATOM 18 C LIG 1 6.590 -4.043 -1.430 0.00 0.00 +0.024 C ATOM 19 C LIG 1 6.754 -3.339 -0.095 0.00 0.00 +0.101 C ENDBRANCH 14 19 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -3.161 2.928 1.189 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 -3.634 1.636 0.562 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -3.724 1.513 -0.830 0.00 0.00 +0.152 A ATOM 23 F LIG 1 -3.393 2.550 -1.616 0.00 0.00 -0.203 F ATOM 24 C LIG 1 -4.146 0.325 -1.424 0.00 0.00 +0.090 A ATOM 25 N LIG 1 -4.225 0.213 -2.829 0.00 0.00 -0.304 N ATOM 26 H LIG 1 -3.969 1.019 -3.391 0.00 0.00 +0.171 HD ATOM 27 C LIG 1 -4.628 -0.910 -3.519 0.00 0.00 +0.333 A ATOM 28 N LIG 1 -4.967 -1.986 -2.688 0.00 0.00 -0.251 N ATOM 29 C LIG 1 -4.921 -1.972 -1.308 0.00 0.00 +0.151 A ATOM 30 N LIG 1 -5.291 -3.128 -0.795 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -5.593 -3.921 -1.872 0.00 0.00 +0.131 A ATOM 32 C LIG 1 -5.401 -3.242 -3.051 0.00 0.00 +0.117 A ATOM 33 O LIG 1 -4.701 -1.016 -4.734 0.00 0.00 -0.246 OA ATOM 34 C LIG 1 -4.496 -0.766 -0.625 0.00 0.00 +0.044 A ATOM 35 C LIG 1 -4.430 -0.661 0.764 0.00 0.00 +0.014 A ATOM 36 C LIG 1 -4.006 0.535 1.353 0.00 0.00 +0.008 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5