REMARK Name = BDB047445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.807 -2.099 0.468 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.749 -0.726 0.725 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -1.523 -0.035 0.643 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.146 1.308 0.858 0.00 0.00 +0.168 A ATOM 5 C LIG 1 0.212 1.444 0.643 0.00 0.00 +0.175 A ATOM 6 N LIG 1 0.696 0.188 0.287 0.00 0.00 -0.300 N ATOM 7 C LIG 1 -0.367 -0.726 0.275 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -0.411 -2.118 0.051 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -1.642 -2.784 0.142 0.00 0.00 +0.048 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.062 -0.145 0.043 0.00 0.00 +0.048 A ATOM 11 C LIG 1 2.405 -0.969 -1.030 0.00 0.00 +0.026 A ATOM 12 C LIG 1 3.746 -1.291 -1.264 0.00 0.00 +0.006 A ATOM 13 C LIG 1 4.779 -0.805 -0.439 0.00 0.00 -0.042 A ATOM 14 C LIG 1 4.409 0.023 0.633 0.00 0.00 +0.006 A ATOM 15 C LIG 1 3.069 0.354 0.874 0.00 0.00 +0.026 A BRANCH 13 16 ATOM 16 C LIG 1 6.242 -1.184 -0.731 0.00 0.00 -0.013 C ATOM 17 C LIG 1 6.404 -2.719 -0.672 0.00 0.00 +0.015 C ATOM 18 C LIG 1 6.636 -0.685 -2.138 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.255 -0.581 0.269 0.00 0.00 +0.015 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 5 20 ATOM 20 C LIG 1 0.973 2.654 0.722 0.00 0.00 +0.358 C ATOM 21 O LIG 1 1.003 3.466 1.633 0.00 0.00 -0.243 OA BRANCH 20 22 ATOM 22 O LIG 1 1.679 2.863 -0.408 0.00 0.00 -0.476 OA ATOM 23 H LIG 1 2.117 3.723 -0.245 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 5 20 BRANCH 1 24 ATOM 24 O LIG 1 -4.056 -2.643 0.582 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.187 -4.044 0.341 0.00 0.00 +0.232 C BRANCH 25 27 ATOM 26 C LIG 1 -6.559 -3.751 -0.498 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -5.656 -4.466 0.508 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -6.151 -4.206 1.932 0.00 0.00 +0.010 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 4 29 ATOM 29 O LIG 1 -1.992 2.295 1.237 0.00 0.00 -0.453 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.123 3.431 0.473 0.00 0.00 +0.129 A ATOM 31 C LIG 1 -2.246 4.641 1.157 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -2.402 5.843 0.450 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -2.434 5.804 -0.953 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -2.330 4.590 -1.634 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -2.180 3.401 -0.921 0.00 0.00 +0.046 A BRANCH 32 36 ATOM 36 C LIG 1 -2.495 7.158 1.181 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -2.959 7.038 2.456 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.326 8.047 0.568 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.289 7.783 1.278 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 10