REMARK Name = BDB030655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.462 0.274 -0.108 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.672 -1.061 -0.528 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.562 -1.887 -0.723 0.00 0.00 +0.065 A ATOM 4 C LIG 1 -0.273 -1.403 -0.500 0.00 0.00 +0.151 A ATOM 5 F LIG 1 0.738 -2.255 -0.718 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -0.057 -0.089 -0.083 0.00 0.00 +0.104 A ATOM 7 C LIG 1 -1.166 0.755 0.111 0.00 0.00 +0.056 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -3.997 -1.495 -0.769 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -4.402 -2.695 -0.009 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -5.878 -3.091 -0.322 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -6.853 -2.123 0.358 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -6.226 -3.123 -1.765 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -6.864 -4.380 -2.147 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -5.066 -2.831 -2.623 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -4.338 -1.530 -2.214 0.00 0.00 +0.120 C ENDBRANCH 2 8 BRANCH 6 16 ATOM 16 N LIG 1 1.250 0.412 0.152 0.00 0.00 -0.216 N ATOM 17 N LIG 1 1.454 1.695 0.533 0.00 0.00 -0.060 NA ATOM 18 N LIG 1 2.755 1.894 0.688 0.00 0.00 -0.124 NA ATOM 19 C LIG 1 3.411 0.727 0.399 0.00 0.00 +0.167 A ATOM 20 C LIG 1 2.469 -0.224 0.056 0.00 0.00 +0.149 A BRANCH 19 21 ATOM 21 C LIG 1 4.865 0.609 0.478 0.00 0.00 +0.266 C ATOM 22 N LIG 1 5.385 -0.604 0.057 0.00 0.00 -0.310 N ATOM 23 H LIG 1 4.777 -1.298 -0.350 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 5.582 1.522 0.880 0.00 0.00 -0.268 OA BRANCH 22 25 ATOM 25 C LIG 1 6.815 -0.852 0.043 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 C LIG 1 7.479 -0.244 -1.192 0.00 0.00 +0.034 C BRANCH 26 27 ATOM 27 C LIG 1 8.972 -0.579 -1.290 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 N LIG 1 9.758 -0.218 -0.102 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 11.148 -0.708 -0.235 0.00 0.00 +0.112 C ATOM 30 C LIG 1 12.007 -0.302 0.973 0.00 0.00 +0.175 C ATOM 31 O LIG 1 12.029 1.122 1.135 0.00 0.00 -0.377 OA ATOM 32 C LIG 1 10.694 1.611 1.318 0.00 0.00 +0.175 C ATOM 33 C LIG 1 9.795 1.247 0.124 0.00 0.00 +0.112 C ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 6 16 BRANCH 1 35 ATOM 34 C LIG 1 -3.752 2.348 0.469 0.00 0.00 +0.250 C ATOM 35 N LIG 1 -3.633 1.033 0.087 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -4.475 0.480 -0.064 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 -2.847 3.158 0.625 0.00 0.00 -0.270 OA BRANCH 34 42 ATOM 38 C LIG 1 -8.450 2.087 2.415 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -7.402 2.705 1.533 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -6.093 2.195 1.450 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -5.654 0.829 2.427 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -5.149 2.823 0.620 0.00 0.00 +0.057 A ATOM 43 C LIG 1 -5.493 3.977 -0.102 0.00 0.00 +0.040 A ATOM 44 C LIG 1 -6.793 4.474 -0.064 0.00 0.00 +0.061 A ATOM 45 C LIG 1 -7.718 3.847 0.785 0.00 0.00 +0.148 A ATOM 46 F LIG 1 -8.957 4.363 0.866 0.00 0.00 -0.203 F BRANCH 44 47 ATOM 47 N LIG 1 -7.101 5.690 -0.688 0.00 0.00 -0.356 N ATOM 48 H LIG 1 -6.557 5.902 -1.519 0.00 0.00 +0.142 HD ATOM 49 H LIG 1 -8.100 5.841 -0.811 0.00 0.00 +0.142 HD ENDBRANCH 44 47 ENDBRANCH 34 42 ENDBRANCH 1 35 TORSDOF 10