REMARK Name = BDB047417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.071 -1.188 -0.133 0.00 0.00 -0.264 N ATOM 2 C LIG 1 3.284 -0.469 -0.593 0.00 0.00 +0.121 C ATOM 3 C LIG 1 3.777 -1.135 -1.898 0.00 0.00 +0.106 C ATOM 4 N LIG 1 4.010 -2.580 -1.835 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 3.595 -3.014 -2.662 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 3.431 -3.209 -0.636 0.00 0.00 +0.178 C ATOM 7 C LIG 1 2.098 -2.598 -0.177 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.195 -3.352 0.185 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -1.326 1.055 1.222 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -1.476 -0.252 0.775 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -0.361 -0.986 0.337 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.931 -0.440 0.328 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.058 0.883 0.776 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.052 1.617 1.216 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.314 1.883 1.672 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.633 1.352 1.822 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.424 1.520 0.526 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -5.857 1.031 0.667 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -5.843 -0.367 0.956 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.164 -0.914 1.061 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -9.097 -0.872 -0.602 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -7.763 -1.202 -0.297 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -6.978 -1.855 -1.266 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -7.500 -2.159 -2.521 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -8.815 -1.821 -2.821 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.611 -1.183 -1.866 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -11.141 0.139 0.101 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -9.808 -0.257 0.395 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 4.397 -0.414 0.482 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 4.457 0.873 1.115 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 5.239 1.832 0.398 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 6.716 1.653 0.650 0.00 0.00 -0.018 A ATOM 33 C LIG 1 7.635 1.764 -0.404 0.00 0.00 +0.051 A ATOM 34 C LIG 1 9.011 1.622 -0.185 0.00 0.00 +0.130 A ATOM 35 C LIG 1 9.471 1.371 1.108 0.00 0.00 +0.046 A ATOM 36 C LIG 1 8.566 1.270 2.167 0.00 0.00 +0.004 A ATOM 37 C LIG 1 7.199 1.414 1.941 0.00 0.00 +0.006 A BRANCH 34 38 ATOM 38 O LIG 1 9.775 1.749 -1.309 0.00 0.00 -0.406 OA BRANCH 38 39 ATOM 39 C LIG 1 11.182 1.656 -1.165 0.00 0.00 +0.575 C ATOM 40 F LIG 1 11.545 0.440 -0.705 0.00 0.00 -0.133 F ATOM 41 F LIG 1 11.753 1.832 -2.377 0.00 0.00 -0.133 F ATOM 42 F LIG 1 11.653 2.613 -0.337 0.00 0.00 -0.133 F ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 15