REMARK Name = BDB061099 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.467 1.645 1.834 0.00 0.00 -0.273 OA ATOM 2 C LIG 1 -1.877 0.861 1.081 0.00 0.00 +0.243 C ATOM 3 N LIG 1 -2.576 -0.013 0.254 0.00 0.00 -0.295 N ATOM 4 C LIG 1 -2.073 -0.314 -1.079 0.00 0.00 +0.143 C ATOM 5 C LIG 1 -2.187 0.925 -1.937 0.00 0.00 -0.019 A ATOM 6 C LIG 1 -1.159 1.873 -2.003 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.418 3.045 -2.719 0.00 0.00 +0.120 A ATOM 8 N LIG 1 -2.579 3.323 -3.355 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 -3.565 2.388 -3.306 0.00 0.00 +0.144 A ATOM 10 C LIG 1 0.184 1.639 -1.460 0.00 0.00 +0.003 C ATOM 11 C LIG 1 0.491 1.532 0.017 0.00 0.00 +0.148 C ATOM 12 N LIG 1 1.717 0.716 0.134 0.00 0.00 -0.254 N ATOM 13 C LIG 1 2.716 0.917 -0.784 0.00 0.00 +0.189 C ATOM 14 N LIG 1 2.516 1.357 -1.994 0.00 0.00 -0.226 NA ATOM 15 C LIG 1 1.358 -0.456 0.743 0.00 0.00 +0.186 C ATOM 16 N LIG 1 0.173 -0.578 1.265 0.00 0.00 -0.261 NA ATOM 17 C LIG 1 1.203 1.557 -2.341 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -3.397 1.193 -2.604 0.00 0.00 +0.038 A ATOM 19 C LIG 1 -0.356 0.831 1.101 0.00 0.00 +0.217 C ENDROOT BRANCH 9 20 ATOM 20 C LIG 1 -4.900 2.660 -3.992 0.00 0.00 +0.434 C ATOM 21 F LIG 1 -5.889 2.963 -3.102 0.00 0.00 -0.164 F ATOM 22 F LIG 1 -4.873 3.684 -4.890 0.00 0.00 -0.164 F ATOM 23 F LIG 1 -5.357 1.574 -4.685 0.00 0.00 -0.164 F ENDBRANCH 9 20 BRANCH 13 24 ATOM 24 N LIG 1 3.986 0.583 -0.412 0.00 0.00 -0.312 N ATOM 25 H LIG 1 4.630 0.831 -1.160 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 4.524 0.914 0.895 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 5.939 0.424 1.008 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.269 -0.928 0.972 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.408 -2.117 0.764 0.00 0.00 +0.080 C ATOM 30 C LIG 1 6.402 -3.214 1.146 0.00 0.00 +0.234 C ATOM 31 O LIG 1 7.747 -2.705 0.994 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 7.591 -1.346 1.066 0.00 0.00 +0.124 A ATOM 33 C LIG 1 8.638 -0.457 1.198 0.00 0.00 +0.049 A ATOM 34 C LIG 1 8.332 0.902 1.250 0.00 0.00 +0.042 A ATOM 35 C LIG 1 6.999 1.328 1.158 0.00 0.00 +0.129 A ATOM 36 F LIG 1 6.747 2.644 1.209 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 13 24 BRANCH 3 37 ATOM 37 C LIG 1 -4.026 -0.122 0.462 0.00 0.00 +0.112 C BRANCH 37 38 ATOM 38 C LIG 1 -4.380 -0.897 1.752 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -4.017 -2.390 1.639 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -5.194 -3.252 1.183 0.00 0.00 +0.160 C ATOM 41 O LIG 1 -6.056 -2.506 0.332 0.00 0.00 -0.380 OA ATOM 42 C LIG 1 -6.749 -1.471 1.034 0.00 0.00 +0.160 C ATOM 43 C LIG 1 -5.874 -0.764 2.069 0.00 0.00 +0.033 C ENDBRANCH 37 38 ENDBRANCH 3 37 TORSDOF 6