REMARK Name = BDB040044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.999 -0.114 2.306 0.00 0.00 -0.032 A ATOM 2 C LIG 1 4.375 1.234 2.078 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.539 2.138 1.392 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.307 1.661 0.956 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.218 2.364 0.211 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.192 1.341 0.058 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.594 0.131 0.632 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.042 -0.951 0.697 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.929 0.348 1.201 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.739 -0.551 1.872 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.039 1.596 -0.609 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.033 0.611 -0.729 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -3.264 0.824 -1.395 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -3.470 2.107 -1.932 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.506 3.107 -1.823 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.301 2.852 -1.169 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.380 -0.340 -1.510 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -3.864 -1.790 -1.766 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -4.859 -1.980 -2.811 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.007 -0.544 -2.916 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.425 -0.146 -0.398 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.214 0.914 -0.765 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.266 -1.321 -0.025 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.583 -1.520 -0.355 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -8.463 -0.653 -1.091 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -7.938 -2.711 0.202 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -6.921 -3.207 0.864 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -5.876 -2.327 0.737 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 3.954 3.561 1.135 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.991 3.851 -0.195 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.085 4.455 1.682 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.181 3.876 1.626 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.930 -1.063 3.040 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 6.237 -1.803 0.151 0.00 0.00 +0.109 C ATOM 35 C LIG 1 6.799 -1.077 1.416 0.00 0.00 +0.125 C ATOM 36 N LIG 1 5.913 -1.852 2.288 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 5.374 -2.623 1.167 0.00 0.00 +0.125 C BRANCH 34 39 ATOM 38 C LIG 1 6.044 -0.061 -1.587 0.00 0.00 +0.007 C ATOM 39 C LIG 1 5.436 -0.921 -0.761 0.00 0.00 +0.002 C ENDBRANCH 34 39 BRANCH 34 40 ATOM 40 O LIG 1 7.219 -2.587 -0.578 0.00 0.00 -0.382 OA ATOM 41 H LIG 1 6.690 -3.117 -1.197 0.00 0.00 +0.211 HD ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9