REMARK Name = BDB035593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.512 -0.270 -0.213 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -2.108 -0.390 -0.140 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.395 -0.353 1.066 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -2.130 -0.238 2.255 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.526 -0.148 2.249 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -4.186 -0.128 1.015 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.026 -0.422 1.089 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.879 -0.399 -0.020 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.640 -0.296 -1.210 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.251 -0.511 0.493 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.439 -0.546 -0.213 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.634 -0.662 0.513 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.589 -0.723 1.926 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.369 -0.682 2.630 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.201 -0.576 1.880 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.779 -0.500 2.334 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.320 -0.745 4.133 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.543 -0.830 4.721 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.714 0.347 4.674 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.610 -1.819 4.578 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.959 -0.684 -0.218 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.333 0.671 -0.617 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.435 1.248 0.217 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.503 0.695 -1.505 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.581 2.132 -2.103 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.800 1.475 -3.482 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.094 0.220 -2.927 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.789 0.173 -0.891 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.135 -1.569 -3.151 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.540 -1.226 -1.704 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.303 -0.265 -1.610 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -3.712 -1.090 -2.803 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.673 1.234 -1.988 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.828 2.248 -2.350 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.397 2.223 -2.471 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.616 3.344 -2.533 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -5.866 3.037 -2.281 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.902 1.710 -1.925 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -7.153 -1.050 -4.410 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.760 -0.843 -4.231 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -4.281 0.047 3.428 0.00 0.00 -0.337 N ATOM 42 H LIG 1 -5.252 -0.238 3.293 0.00 0.00 +0.147 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.819 -0.184 4.775 0.00 0.00 +0.122 C ATOM 44 C LIG 1 -3.898 -1.655 5.207 0.00 0.00 +0.184 C ATOM 45 O LIG 1 -5.087 -1.403 5.998 0.00 0.00 -0.376 OA ATOM 46 C LIG 1 -4.917 0.027 5.828 0.00 0.00 +0.184 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10