REMARK Name = BDB050872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.116 2.148 -1.737 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.210 1.421 -0.985 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -1.850 0.435 -1.705 0.00 0.00 -0.305 N ATOM 4 H LIG 1 -1.535 0.199 -2.640 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.478 1.653 0.189 0.00 0.00 -0.276 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.917 -0.368 -1.105 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 -2.302 -1.710 -0.677 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -2.384 -2.706 -1.406 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 -1.484 -1.743 0.616 0.00 0.00 +0.319 C ATOM 10 F LIG 1 -0.439 -0.859 0.584 0.00 0.00 -0.196 F ATOM 11 F LIG 1 -0.864 -2.961 0.756 0.00 0.00 -0.196 F BRANCH 9 12 ATOM 12 C LIG 1 -2.298 -1.514 1.906 0.00 0.00 +0.162 C BRANCH 12 13 ATOM 13 N LIG 1 -2.875 -0.181 2.122 0.00 0.00 -0.325 NA ATOM 14 H LIG 1 -2.195 0.551 1.859 0.00 0.00 +0.118 HD ATOM 15 H LIG 1 -3.059 -0.039 3.117 0.00 0.00 +0.118 HD ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -4.062 -0.535 -2.125 0.00 0.00 +0.033 C BRANCH 16 17 ATOM 17 C LIG 1 -5.473 -0.717 -1.524 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.019 0.604 -0.942 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.114 0.407 0.112 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -7.919 -0.861 -0.132 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -7.039 -2.113 -0.101 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.584 -1.855 -0.508 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 1.212 1.413 -1.603 0.00 0.00 +0.085 C BRANCH 23 24 ATOM 24 C LIG 1 1.890 1.665 -0.262 0.00 0.00 +0.154 C ATOM 25 O LIG 1 1.571 2.619 0.451 0.00 0.00 -0.295 OA BRANCH 24 26 ATOM 26 C LIG 1 2.987 0.687 0.185 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 N LIG 1 2.350 -0.595 0.495 0.00 0.00 -0.305 N ATOM 28 H LIG 1 1.339 -0.597 0.614 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.030 -1.556 1.224 0.00 0.00 +0.214 C ATOM 30 O LIG 1 4.222 -1.477 1.487 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 2.143 -2.720 1.629 0.00 0.00 +0.098 C BRANCH 31 32 ATOM 32 C LIG 1 2.840 -3.750 2.531 0.00 0.00 -0.008 C ATOM 33 C LIG 1 2.023 -5.040 2.575 0.00 0.00 +0.008 C ATOM 34 C LIG 1 3.030 -3.212 3.952 0.00 0.00 +0.008 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 35 ATOM 35 C LIG 1 4.117 0.568 -0.857 0.00 0.00 +0.065 C BRANCH 35 39 ATOM 36 C LIG 1 6.120 4.351 -1.505 0.00 0.00 +0.120 A ATOM 37 C LIG 1 5.392 3.750 -2.534 0.00 0.00 +0.046 A ATOM 38 C LIG 1 4.761 2.519 -2.338 0.00 0.00 +0.007 A ATOM 39 C LIG 1 4.841 1.873 -1.101 0.00 0.00 -0.045 A ATOM 40 C LIG 1 5.597 2.465 -0.081 0.00 0.00 +0.007 A ATOM 41 C LIG 1 6.232 3.697 -0.281 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 7.314 6.271 -0.771 0.00 0.00 +0.277 C ATOM 43 O LIG 1 6.666 5.563 -1.822 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 26 35 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 17