REMARK Name = BDB016718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.260 1.703 0.084 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.161 0.804 1.162 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.959 0.113 1.356 0.00 0.00 +0.067 A ATOM 4 C LIG 1 0.838 0.289 0.554 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -0.147 -0.591 1.105 0.00 0.00 +0.093 A ATOM 6 N LIG 1 0.347 -1.290 2.137 0.00 0.00 -0.173 NA ATOM 7 C LIG 1 0.929 1.196 -0.518 0.00 0.00 +0.012 A ATOM 8 N LIG 1 1.598 -0.828 2.279 0.00 0.00 -0.276 N ATOM 9 H LIG 1 2.167 -1.208 3.025 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.131 1.890 -0.730 0.00 0.00 +0.005 A ENDROOT BRANCH 1 14 ATOM 11 O LIG 1 7.405 3.390 0.375 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 7.135 2.236 0.090 0.00 0.00 +0.228 C ATOM 13 C LIG 1 5.838 1.768 -0.529 0.00 0.00 +0.081 C ATOM 14 C LIG 1 4.543 2.464 -0.162 0.00 0.00 +0.040 C ATOM 15 C LIG 1 5.118 2.591 -1.558 0.00 0.00 +0.031 C ATOM 16 C LIG 1 6.027 0.286 -0.695 0.00 0.00 -0.011 A ATOM 17 C LIG 1 7.297 -0.041 -0.192 0.00 0.00 +0.038 A ATOM 18 C LIG 1 7.808 -1.323 -0.185 0.00 0.00 +0.023 A ATOM 19 C LIG 1 7.002 -2.331 -0.715 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.730 -2.034 -1.235 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.240 -0.722 -1.231 0.00 0.00 +0.006 A ATOM 22 N LIG 1 7.929 1.117 0.268 0.00 0.00 -0.284 N ATOM 23 H LIG 1 8.856 1.163 0.661 0.00 0.00 +0.155 HD ENDBRANCH 1 14 BRANCH 5 24 ATOM 24 C LIG 1 -1.494 -0.793 0.659 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -2.299 0.128 0.102 0.00 0.00 +0.010 C BRANCH 25 26 ATOM 26 C LIG 1 -3.682 -0.141 -0.318 0.00 0.00 -0.024 A ATOM 27 C LIG 1 -4.561 -0.915 0.456 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -5.889 -1.137 0.049 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -6.785 -2.041 0.856 0.00 0.00 +0.120 C ATOM 30 N LIG 1 -7.947 -1.355 1.424 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -7.636 -0.475 1.834 0.00 0.00 +0.122 HD ATOM 32 C LIG 1 -8.976 -1.099 0.408 0.00 0.00 +0.122 C ATOM 33 C LIG 1 -8.557 -0.118 -0.693 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -7.609 -0.697 -1.599 0.00 0.00 -0.490 OA ATOM 35 C LIG 1 -6.330 -0.538 -1.136 0.00 0.00 +0.125 A ATOM 36 C LIG 1 -5.465 0.223 -1.921 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -4.149 0.432 -1.506 0.00 0.00 +0.011 A ENDBRANCH 25 26 ENDBRANCH 5 24 TORSDOF 3