REMARK Name = BDB025839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.495 -1.155 -0.165 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.222 0.200 -0.464 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.077 0.611 -0.776 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.140 -0.313 -0.811 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.842 -1.654 -0.517 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.809 -2.584 -0.545 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.551 -2.076 -0.199 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.525 -3.776 -1.272 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.978 -2.517 -0.584 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.395 -2.331 0.825 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.739 -2.762 1.163 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.363 -2.645 1.828 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.110 -4.151 2.007 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.018 -1.886 1.570 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.827 -1.510 0.148 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.433 -2.454 -0.806 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.507 0.126 -1.150 0.00 0.00 -0.010 A ATOM 18 C LIG 1 4.615 -0.263 -0.383 0.00 0.00 +0.052 A ATOM 19 C LIG 1 5.905 0.167 -0.710 0.00 0.00 +0.122 A ATOM 20 N LIG 1 6.119 0.960 -1.780 0.00 0.00 -0.240 NA ATOM 21 C LIG 1 5.053 1.333 -2.519 0.00 0.00 +0.113 A ATOM 22 C LIG 1 3.752 0.953 -2.248 0.00 0.00 +0.028 A BRANCH 19 23 ATOM 23 N LIG 1 6.989 -0.236 0.096 0.00 0.00 -0.311 N ATOM 24 C LIG 1 6.865 0.305 1.472 0.00 0.00 +0.134 C ATOM 25 C LIG 1 8.245 0.419 2.138 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.137 1.305 1.442 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.929 1.310 0.016 0.00 0.00 +0.178 C ATOM 28 C LIG 1 8.320 0.003 -0.509 0.00 0.00 +0.134 C ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.343 1.054 -0.432 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.194 0.542 -0.193 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.400 2.398 -0.689 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.472 3.151 -0.955 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.785 2.936 -0.570 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.860 2.613 -1.494 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.077 3.151 -1.287 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.339 4.062 -0.141 0.00 0.00 +0.252 A ATOM 37 O LIG 1 -6.471 4.509 0.014 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.246 4.338 0.675 0.00 0.00 -0.318 N ATOM 39 C LIG 1 -4.410 5.240 1.805 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -2.998 3.780 0.452 0.00 0.00 +0.102 A BRANCH 34 41 ATOM 41 C LIG 1 -3.573 1.730 -2.668 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.351 0.447 -2.288 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.490 2.136 -3.374 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.610 1.689 -3.546 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6