REMARK Name = BDB041815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.543 0.015 0.989 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.929 1.014 -0.113 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.078 0.466 -1.007 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.961 1.221 -1.430 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.992 -0.881 -1.424 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.125 -1.723 -0.712 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.857 -3.085 -0.858 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.652 -3.382 -0.291 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.437 -2.371 0.552 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.350 -1.320 0.359 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.021 1.131 1.952 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.129 0.864 1.191 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.287 0.330 1.783 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.263 0.058 3.163 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.120 0.305 3.923 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.018 0.835 3.320 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.262 1.681 1.298 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.197 0.183 1.574 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.112 0.605 0.850 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.837 0.089 0.027 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.615 0.720 2.591 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.138 -2.132 0.800 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.865 -1.019 1.004 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.355 -0.924 0.824 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 6.700 -0.222 -0.416 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 8.127 -0.113 -0.681 0.00 0.00 +0.070 C ATOM 27 C LIG 1 9.201 -0.746 0.155 0.00 0.00 +0.184 C ATOM 28 O LIG 1 9.948 0.514 0.144 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 8.776 1.209 -0.395 0.00 0.00 +0.184 C ATOM 30 C LIG 1 7.942 -0.545 -2.109 0.00 0.00 +0.042 C ATOM 31 C LIG 1 6.601 -1.129 -1.597 0.00 0.00 +0.087 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.690 -4.155 -1.286 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.102 -5.357 -1.704 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.905 -6.433 -2.088 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.294 -6.323 -2.033 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.883 -5.143 -1.581 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.086 -4.062 -1.197 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.311 2.313 0.433 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -4.261 2.456 0.769 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.643 3.471 0.108 0.00 0.00 +0.265 C ATOM 41 O LIG 1 -1.579 3.497 -0.502 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.336 4.689 0.561 0.00 0.00 +0.147 A ATOM 43 N LIG 1 -4.517 4.639 1.214 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -4.824 5.945 1.458 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -3.872 6.807 0.971 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -2.902 6.028 0.392 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -6.064 6.333 2.149 0.00 0.00 +0.506 C ATOM 48 F LIG 1 -6.338 5.532 3.212 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -7.137 6.285 1.316 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -5.996 7.606 2.627 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -4.633 -1.195 -2.702 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -3.855 -0.621 -3.881 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11