REMARK Name = BDB043660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.529 1.410 0.110 0.00 0.00 +0.146 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.179 0.205 -1.945 0.00 0.00 +0.221 C ATOM 3 N LIG 1 -0.497 0.874 -0.781 0.00 0.00 -0.305 N ATOM 4 H LIG 1 -1.439 0.851 -0.402 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.977 0.098 -2.351 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.365 -0.338 -2.716 0.00 0.00 +0.172 C BRANCH 6 10 ATOM 7 C LIG 1 -4.431 -2.842 0.181 0.00 0.00 +0.087 A ATOM 8 C LIG 1 -3.311 -2.613 -0.688 0.00 0.00 +0.183 A ATOM 9 N LIG 1 -3.123 -1.366 -1.210 0.00 0.00 -0.282 N ATOM 10 C LIG 1 -1.980 -1.460 -1.967 0.00 0.00 +0.147 A ATOM 11 N LIG 1 -1.535 -2.705 -1.913 0.00 0.00 -0.133 NA ATOM 12 C LIG 1 -4.008 -0.347 -0.913 0.00 0.00 +0.122 A ATOM 13 C LIG 1 -5.053 -0.620 -0.102 0.00 0.00 +0.088 A ATOM 14 N LIG 1 -2.376 -3.434 -1.099 0.00 0.00 -0.128 NA ATOM 15 N LIG 1 -5.267 -1.875 0.461 0.00 0.00 -0.246 NA BRANCH 13 16 ATOM 16 C LIG 1 -6.008 0.457 0.247 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -6.429 0.606 1.577 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -7.333 1.611 1.932 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.834 2.474 0.960 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.436 2.331 -0.367 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.532 1.327 -0.723 0.00 0.00 +0.010 A ENDBRANCH 13 16 BRANCH 7 22 ATOM 22 C LIG 1 -4.651 -4.219 0.765 0.00 0.00 +0.062 C BRANCH 22 24 ATOM 23 C LIG 1 -6.763 -4.765 -0.534 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -5.319 -5.175 -0.237 0.00 0.00 -0.011 C ATOM 25 C LIG 1 -5.288 -6.603 0.308 0.00 0.00 +0.007 C ENDBRANCH 22 24 ENDBRANCH 7 22 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 0.041 1.263 1.560 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -1.165 1.105 1.795 0.00 0.00 -0.289 OA BRANCH 26 28 ATOM 28 C LIG 1 1.112 1.333 2.650 0.00 0.00 +0.381 C ATOM 29 F LIG 1 0.569 1.191 3.899 0.00 0.00 -0.187 F ATOM 30 F LIG 1 1.689 2.581 2.666 0.00 0.00 -0.187 F BRANCH 28 31 ATOM 31 C LIG 1 2.181 0.252 2.400 0.00 0.00 +0.291 C ATOM 32 N LIG 1 3.473 0.739 2.271 0.00 0.00 -0.299 N ATOM 33 H LIG 1 3.571 1.752 2.217 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 1.904 -0.937 2.257 0.00 0.00 -0.269 OA BRANCH 32 35 ATOM 35 C LIG 1 4.509 -0.025 1.546 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 4.220 0.362 0.081 0.00 0.00 +0.234 C ATOM 37 N LIG 1 3.606 -0.516 -0.760 0.00 0.00 -0.308 N ATOM 38 H LIG 1 3.377 -0.132 -1.670 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.364 1.529 -0.302 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 3.357 -1.937 -0.581 0.00 0.00 +0.159 C BRANCH 40 41 ATOM 41 C LIG 1 4.517 -2.771 -1.073 0.00 0.00 +0.058 A ATOM 42 N LIG 1 5.463 -3.123 -0.164 0.00 0.00 -0.258 NA ATOM 43 C LIG 1 6.515 -3.843 -0.613 0.00 0.00 +0.111 A ATOM 44 C LIG 1 6.684 -4.222 -1.933 0.00 0.00 +0.020 A ATOM 45 C LIG 1 5.714 -3.844 -2.853 0.00 0.00 +0.003 A ATOM 46 C LIG 1 4.615 -3.106 -2.422 0.00 0.00 +0.025 A ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 5.888 0.452 2.025 0.00 0.00 +0.034 C BRANCH 47 48 ATOM 48 C LIG 1 7.072 -0.418 1.560 0.00 0.00 -0.015 C ATOM 49 C LIG 1 7.433 -0.191 0.092 0.00 0.00 +0.007 C ATOM 50 C LIG 1 8.301 -0.122 2.427 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 32 35 ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 1 51 ATOM 51 C LIG 1 0.964 2.826 -0.296 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 -0.162 3.857 -0.538 0.00 0.00 -0.009 C ATOM 53 C LIG 1 0.424 5.144 -1.137 0.00 0.00 +0.003 C ATOM 54 C LIG 1 -0.668 6.138 -1.541 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -1.918 6.061 -0.665 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -1.591 5.579 0.740 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -0.972 4.178 0.732 0.00 0.00 +0.003 C ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 17