REMARK Name = BDB064601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.417 2.401 -0.792 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.330 1.692 -1.256 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.206 1.187 -0.560 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.925 3.319 -1.432 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.194 -0.496 0.783 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -1.497 0.670 1.022 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.872 2.041 0.638 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -1.169 2.925 1.668 0.00 0.00 +0.065 C ATOM 9 C LIG 1 0.060 2.123 2.087 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -0.406 0.671 1.987 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -1.813 -1.563 1.279 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 O LIG 1 0.477 2.472 3.398 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -0.275 2.350 4.004 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.516 -0.451 -0.028 0.00 0.00 +0.162 C BRANCH 14 17 ATOM 15 C LIG 1 -6.039 -0.868 2.776 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -5.164 -0.147 1.786 0.00 0.00 +0.211 C ATOM 17 N LIG 1 -4.543 -0.977 0.880 0.00 0.00 -0.304 N ATOM 18 H LIG 1 -4.400 -1.933 1.185 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -5.014 1.069 1.809 0.00 0.00 -0.276 OA ENDBRANCH 14 17 BRANCH 14 20 ATOM 20 C LIG 1 -3.495 -1.269 -1.342 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -2.656 -0.579 -2.417 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -3.044 -2.725 -1.196 0.00 0.00 +0.009 C ENDBRANCH 14 20 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 23 ATOM 23 C LIG 1 0.408 2.134 -2.434 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 C LIG 1 1.341 3.297 -2.041 0.00 0.00 +0.231 C ATOM 25 O LIG 1 1.708 3.527 -0.891 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 1.804 4.065 -3.075 0.00 0.00 -0.328 N ATOM 27 H LIG 1 1.245 4.168 -3.912 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 2.317 4.889 -2.785 0.00 0.00 +0.145 HD ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 1.196 0.987 -3.097 0.00 0.00 +0.067 C BRANCH 29 30 ATOM 30 C LIG 1 2.056 0.182 -2.145 0.00 0.00 -0.045 A ATOM 31 C LIG 1 1.586 -1.023 -1.609 0.00 0.00 +0.004 A ATOM 32 C LIG 1 2.348 -1.735 -0.677 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.602 -1.266 -0.259 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.072 -0.066 -0.814 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.313 0.648 -1.746 0.00 0.00 +0.004 A BRANCH 33 36 ATOM 36 C LIG 1 4.396 -2.006 0.736 0.00 0.00 -0.018 A ATOM 37 C LIG 1 4.862 -1.375 1.901 0.00 0.00 +0.008 A ATOM 38 C LIG 1 5.614 -2.075 2.849 0.00 0.00 +0.001 A ATOM 39 C LIG 1 5.913 -3.420 2.646 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.460 -4.064 1.497 0.00 0.00 +0.001 A ATOM 41 C LIG 1 4.707 -3.363 0.551 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 2 23 TORSDOF 10