REMARK Name = BDB064616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.521 -0.221 1.453 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.261 -0.832 2.404 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.572 -1.792 2.283 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.858 0.958 1.537 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.224 -0.546 -0.258 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -1.890 -0.530 -0.601 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.883 -1.137 0.262 0.00 0.00 +0.164 C ATOM 8 C LIG 1 0.314 -1.332 -0.663 0.00 0.00 +0.065 C ATOM 9 C LIG 1 0.218 -0.134 -1.610 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -1.291 0.069 -1.783 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.605 -1.090 0.786 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 0.886 -0.397 -2.835 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 0.505 -1.203 -3.226 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -4.226 0.173 -1.204 0.00 0.00 +0.190 C BRANCH 14 15 ATOM 15 C LIG 1 -4.302 1.676 -0.997 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -4.791 2.479 -2.044 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -4.892 3.863 -1.899 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.515 4.466 -0.702 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.042 3.686 0.350 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -3.942 2.299 0.208 0.00 0.00 +0.006 A ENDBRANCH 14 15 BRANCH 14 23 ATOM 21 C LIG 1 -7.201 -2.153 -1.168 0.00 0.00 +0.109 C ATOM 22 C LIG 1 -5.923 -1.537 -1.667 0.00 0.00 +0.211 C ATOM 23 N LIG 1 -5.544 -0.409 -0.979 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -5.900 -0.299 -0.037 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -5.304 -1.986 -2.627 0.00 0.00 -0.276 OA ENDBRANCH 14 23 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 0.779 -0.132 3.574 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 1.308 -1.187 4.560 0.00 0.00 +0.231 C ATOM 28 O LIG 1 1.502 -2.361 4.252 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 1.580 -0.752 5.826 0.00 0.00 -0.328 N ATOM 30 H LIG 1 1.180 0.101 6.192 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 1.835 -1.467 6.497 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 1.847 0.935 3.253 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 2.827 0.565 2.161 0.00 0.00 -0.045 A ATOM 34 C LIG 1 2.806 1.259 0.945 0.00 0.00 +0.004 A ATOM 35 C LIG 1 3.661 0.897 -0.099 0.00 0.00 +0.009 A ATOM 36 C LIG 1 4.565 -0.166 0.039 0.00 0.00 -0.018 A ATOM 37 C LIG 1 4.600 -0.837 1.272 0.00 0.00 +0.009 A ATOM 38 C LIG 1 3.747 -0.476 2.321 0.00 0.00 +0.004 A BRANCH 36 39 ATOM 39 C LIG 1 5.436 -0.572 -1.078 0.00 0.00 -0.018 A ATOM 40 C LIG 1 6.817 -0.755 -0.897 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.639 -1.146 -1.958 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.093 -1.361 -3.220 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.728 -1.185 -3.424 0.00 0.00 +0.001 A ATOM 44 C LIG 1 4.907 -0.794 -2.362 0.00 0.00 +0.008 A ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 2 26 TORSDOF 10