REMARK Name = BDB054771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.312 -0.926 -0.313 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.526 -0.419 -1.690 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.455 -1.198 -2.348 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.506 -0.114 -1.741 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.209 -0.934 0.003 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.752 0.332 -0.392 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.207 0.580 -1.177 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.949 -2.064 -0.737 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.457 -2.255 -0.427 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 -4.246 -0.041 -1.148 0.00 0.00 -0.315 N ATOM 11 H LIG 1 -3.442 0.309 -0.625 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -4.334 -1.394 -1.341 0.00 0.00 +0.216 C ATOM 13 O LIG 1 -5.087 -1.906 -2.168 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 -5.013 0.906 -1.927 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -6.431 1.091 -1.387 0.00 0.00 +0.018 C BRANCH 15 17 ATOM 16 C LIG 1 -7.867 1.927 0.509 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -6.447 1.728 0.004 0.00 0.00 -0.002 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 18 ATOM 18 C LIG 1 -3.863 -2.139 1.065 0.00 0.00 -0.005 C ATOM 19 C LIG 1 -5.372 -2.356 1.262 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -3.118 -3.164 1.931 0.00 0.00 +0.008 C ENDBRANCH 9 18 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 1.081 -0.014 0.694 0.00 0.00 +0.106 C BRANCH 21 22 ATOM 22 N LIG 1 2.502 0.177 0.338 0.00 0.00 -0.286 NA ATOM 23 C LIG 1 3.157 1.391 0.906 0.00 0.00 +0.033 C ATOM 24 C LIG 1 2.909 2.528 -0.108 0.00 0.00 +0.029 C ATOM 25 C LIG 1 2.611 1.826 2.284 0.00 0.00 +0.029 C ATOM 26 C LIG 1 4.708 1.218 1.074 0.00 0.00 +0.135 C ATOM 27 N LIG 1 5.303 0.326 0.085 0.00 0.00 -0.267 N ATOM 28 C LIG 1 4.659 -0.884 -0.186 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.087 -1.755 -0.942 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 3.313 -1.040 0.533 0.00 0.00 +0.181 C BRANCH 27 31 ATOM 31 C LIG 1 6.650 0.556 -0.305 0.00 0.00 +0.057 A ATOM 32 C LIG 1 7.706 -0.334 -0.020 0.00 0.00 +0.062 A ATOM 33 CL LIG 1 7.519 -1.704 1.022 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 9.003 -0.056 -0.473 0.00 0.00 +0.024 A ATOM 35 C LIG 1 9.260 1.109 -1.195 0.00 0.00 +0.040 A ATOM 36 C LIG 1 8.222 1.996 -1.448 0.00 0.00 +0.125 A ATOM 37 F LIG 1 8.470 3.122 -2.130 0.00 0.00 -0.205 F ATOM 38 C LIG 1 6.929 1.737 -1.006 0.00 0.00 +0.063 A ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 13