REMARK Name = BDB064578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.109 0.515 0.944 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.311 -0.051 1.913 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.147 0.123 1.896 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.580 -0.099 3.342 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.528 -1.062 3.885 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.750 -0.581 3.196 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -0.601 1.127 -0.005 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.761 -0.905 0.924 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.536 -0.611 -0.402 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.823 0.094 -0.600 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.343 -1.927 1.282 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.952 -1.490 -1.494 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 0.955 -2.661 -1.572 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.007 -2.718 -2.349 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 1.154 -3.645 -0.642 0.00 0.00 -0.328 N ATOM 16 H LIG 1 0.440 -4.355 -0.562 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 1.700 -3.426 0.192 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 1.980 -0.744 -2.837 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 3.042 0.332 -2.891 0.00 0.00 -0.045 A ATOM 20 C LIG 1 2.713 1.669 -2.630 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.697 2.659 -2.662 0.00 0.00 +0.019 A ATOM 22 C LIG 1 5.022 2.323 -2.954 0.00 0.00 +0.052 A ATOM 23 C LIG 1 5.358 0.990 -3.212 0.00 0.00 +0.019 A ATOM 24 C LIG 1 4.373 -0.000 -3.180 0.00 0.00 +0.005 A BRANCH 22 25 ATOM 25 C LIG 1 6.033 3.339 -2.987 0.00 0.00 +0.099 C ATOM 26 N LIG 1 6.851 4.162 -3.013 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 0.462 -0.968 5.296 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.207 -1.602 5.609 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 -2.645 0.323 1.032 0.00 0.00 +0.164 C BRANCH 29 32 ATOM 30 C LIG 1 -3.822 3.919 1.282 0.00 0.00 +0.109 C ATOM 31 C LIG 1 -3.418 2.547 1.751 0.00 0.00 +0.211 C ATOM 32 N LIG 1 -3.220 1.638 0.736 0.00 0.00 -0.304 N ATOM 33 H LIG 1 -2.981 2.026 -0.170 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -3.273 2.276 2.939 0.00 0.00 -0.276 OA ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -3.179 -0.785 0.067 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -2.852 -0.505 -1.413 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.714 -0.886 0.210 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -2.585 -2.158 0.440 0.00 0.00 +0.013 C ENDBRANCH 29 35 ENDBRANCH 1 29 TORSDOF 10