REMARK Name = BDB049675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.139 -0.238 0.239 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.140 -1.224 0.158 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.426 -0.734 0.245 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.532 0.237 -0.010 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.865 -2.412 0.007 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.621 -1.475 0.344 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.823 -0.774 0.165 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -7.068 -1.422 0.266 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.092 -2.794 0.542 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.898 -3.481 0.729 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -5.937 -4.790 1.007 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.668 -2.837 0.637 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.347 -0.659 0.042 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -9.419 -1.210 0.676 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.278 0.629 0.480 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.684 -0.589 -1.274 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 3.118 -0.629 0.716 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 2.627 -0.268 -0.625 0.00 0.00 +0.086 C ATOM 19 C LIG 1 1.205 0.292 -0.552 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.260 -0.711 0.120 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.826 -1.165 1.471 0.00 0.00 +0.038 C ATOM 22 C LIG 1 2.262 -1.663 1.319 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 4.514 -1.118 0.647 0.00 0.00 +0.123 C BRANCH 23 25 ATOM 24 C LIG 1 6.402 -0.131 -0.773 0.00 0.00 +0.124 A ATOM 25 C LIG 1 5.518 -0.027 0.318 0.00 0.00 +0.008 A ATOM 26 C LIG 1 5.580 1.110 1.146 0.00 0.00 +0.008 A ATOM 27 C LIG 1 6.495 2.130 0.893 0.00 0.00 +0.001 A ATOM 28 C LIG 1 7.362 2.025 -0.188 0.00 0.00 +0.004 A ATOM 29 C LIG 1 7.317 0.900 -1.017 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 7.165 -1.395 -2.650 0.00 0.00 +0.277 C ATOM 31 O LIG 1 6.293 -1.265 -1.535 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 32 ATOM 32 C LIG 1 -1.376 1.040 0.928 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 -2.057 2.100 0.086 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -2.810 3.097 0.726 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -3.451 4.092 -0.014 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.341 4.109 -1.402 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.585 3.136 -2.050 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.942 2.140 -1.311 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 8