REMARK Name = BDB031137 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.917 -1.331 -1.980 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.847 -2.074 -1.514 0.00 0.00 -0.287 N ATOM 3 C LIG 1 0.126 -1.758 -0.461 0.00 0.00 +0.145 C ATOM 4 C LIG 1 0.911 -3.064 -0.243 0.00 0.00 +0.063 C ATOM 5 C LIG 1 -0.107 -4.135 -0.577 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.867 -3.518 -1.751 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.769 -1.853 -2.715 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.089 -0.655 -0.754 0.00 0.00 +0.129 A ATOM 9 N LIG 1 1.418 -0.209 -2.009 0.00 0.00 -0.346 N ATOM 10 H LIG 1 0.951 -0.461 -2.876 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 2.373 0.760 -1.873 0.00 0.00 +0.117 A ATOM 12 C LIG 1 2.586 0.902 -0.517 0.00 0.00 +0.143 A ATOM 13 N LIG 1 1.787 -0.006 0.159 0.00 0.00 -0.226 NA BRANCH 12 14 ATOM 14 C LIG 1 3.545 1.829 0.106 0.00 0.00 +0.266 C ATOM 15 N LIG 1 3.391 2.152 1.461 0.00 0.00 -0.295 N ATOM 16 C LIG 1 4.425 2.962 2.082 0.00 0.00 +0.132 C ATOM 17 O LIG 1 4.476 2.290 -0.557 0.00 0.00 -0.268 OA BRANCH 15 18 ATOM 18 C LIG 1 2.115 2.070 2.177 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 C LIG 1 2.128 1.113 3.344 0.00 0.00 +0.005 A ATOM 20 C LIG 1 1.401 1.420 4.497 0.00 0.00 +0.128 A ATOM 21 F LIG 1 0.721 2.573 4.571 0.00 0.00 -0.205 F ATOM 22 C LIG 1 1.362 0.553 5.587 0.00 0.00 +0.038 A ATOM 23 C LIG 1 2.049 -0.657 5.532 0.00 0.00 +0.003 A ATOM 24 C LIG 1 2.765 -0.994 4.384 0.00 0.00 +0.000 A ATOM 25 C LIG 1 2.799 -0.119 3.295 0.00 0.00 +0.008 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 12 14 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -0.982 -4.330 0.533 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.466 -4.746 1.246 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -2.039 0.181 -1.653 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -2.119 1.476 -5.237 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -1.525 0.948 -3.959 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -2.432 0.807 -2.933 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -3.369 0.579 -3.242 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -0.337 0.654 -3.867 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -3.072 0.523 -0.527 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.492 0.004 -0.831 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -2.636 -0.067 0.825 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -3.145 2.058 -0.355 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 8