REMARK Name = BDB040262 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.022 -1.175 -1.171 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -0.800 -0.613 -0.726 0.00 0.00 +0.027 A ATOM 3 C LIG 1 0.287 -0.348 -1.573 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.137 -0.651 -2.931 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.056 -1.189 -3.416 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.116 -1.442 -2.548 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.502 0.208 -1.082 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.789 0.551 0.244 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.122 0.473 1.259 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.159 1.078 0.262 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.890 1.546 1.339 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.194 2.004 1.100 0.00 0.00 -0.033 A ATOM 13 C LIG 1 5.718 1.959 -0.214 0.00 0.00 +0.017 A ATOM 14 C LIG 1 4.960 1.480 -1.300 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.667 1.040 -1.030 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.635 0.483 -1.956 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 5.516 1.437 -2.698 0.00 0.00 +0.418 C ATOM 18 F LIG 1 6.788 1.905 -2.799 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.536 0.173 -3.204 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.771 2.171 -3.570 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.044 2.500 2.243 0.00 0.00 +0.113 C BRANCH 21 22 ATOM 22 N LIG 1 6.785 1.411 2.861 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 7.351 0.942 2.155 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 6.128 0.710 3.203 0.00 0.00 +0.119 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -3.262 -1.464 -0.136 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -4.037 -2.817 -0.387 0.00 0.00 +0.090 C ATOM 27 C LIG 1 -3.080 -3.495 0.615 0.00 0.00 +0.251 C ATOM 28 F LIG 1 -1.984 -4.072 0.072 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -3.640 -4.418 1.427 0.00 0.00 -0.206 F ATOM 30 C LIG 1 -2.857 -2.105 1.246 0.00 0.00 +0.090 C BRANCH 25 31 ATOM 31 C LIG 1 -4.106 -0.172 -0.055 0.00 0.00 +0.244 C ATOM 32 F LIG 1 -3.280 0.831 0.372 0.00 0.00 -0.236 F BRANCH 31 35 ATOM 33 C LIG 1 -4.471 1.116 2.778 0.00 0.00 +0.151 C ATOM 34 N LIG 1 -5.445 0.345 2.051 0.00 0.00 -0.318 N ATOM 35 C LIG 1 -5.318 -0.232 0.812 0.00 0.00 +0.168 A ATOM 36 N LIG 1 -6.460 -0.820 0.510 0.00 0.00 -0.132 NA ATOM 37 N LIG 1 -7.324 -0.653 1.563 0.00 0.00 -0.138 NA ATOM 38 C LIG 1 -6.704 0.052 2.478 0.00 0.00 +0.224 A ENDBRANCH 31 35 ENDBRANCH 25 31 ENDBRANCH 1 25 TORSDOF 7