REMARK Name = BDB062674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.249 -0.016 0.531 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.009 -0.832 0.866 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.134 0.278 1.090 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.233 1.563 1.443 0.00 0.00 +0.067 C ATOM 5 N LIG 1 1.177 1.122 1.467 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 1.386 0.767 2.407 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.211 -1.995 -0.106 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.183 -1.844 -1.502 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.038 -0.633 -2.036 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.371 -2.931 -2.362 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.367 -2.704 -4.071 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.559 -4.208 -1.844 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.551 -4.395 -0.463 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.374 -3.302 0.394 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.094 0.009 2.290 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.914 1.043 2.788 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -2.860 2.264 2.236 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.807 0.856 3.839 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.913 -0.398 4.420 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.013 -0.654 5.715 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.138 -1.452 3.949 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.243 -1.251 2.890 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.640 -0.148 0.165 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.454 0.736 -0.302 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.571 -0.775 0.778 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.626 -1.789 1.471 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.882 0.289 -0.592 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.992 -0.547 0.123 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.472 -1.705 0.738 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.827 -2.039 0.648 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.710 -1.217 -0.061 0.00 0.00 +0.062 A ATOM 32 C LIG 1 7.236 -0.052 -0.684 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 6.186 2.313 -1.840 0.00 0.00 +0.277 C ATOM 34 O LIG 1 5.313 1.405 -1.166 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 9.137 -1.617 -0.131 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.624 -2.621 0.353 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.893 -0.729 -0.808 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.793 -1.117 -0.771 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.044 0.512 -0.170 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 N LIG 1 -2.903 -0.637 -0.508 0.00 0.00 -0.315 NA ATOM 41 H LIG 1 -3.595 -0.767 0.231 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.579 -0.445 -1.794 0.00 0.00 +0.084 C BRANCH 42 43 ATOM 43 C LIG 1 -4.387 -1.699 -2.182 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -4.985 -1.555 -3.595 0.00 0.00 +0.033 C ATOM 45 C LIG 1 -6.443 -1.116 -3.533 0.00 0.00 +0.160 C ATOM 46 O LIG 1 -7.274 -2.044 -2.830 0.00 0.00 -0.380 OA ATOM 47 C LIG 1 -6.620 -2.795 -1.812 0.00 0.00 +0.160 C ATOM 48 C LIG 1 -5.489 -2.021 -1.154 0.00 0.00 +0.033 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -0.369 2.792 0.506 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 0.305 4.134 0.937 0.00 0.00 -0.036 C ATOM 51 C LIG 1 1.838 4.039 1.009 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -0.055 5.196 -0.125 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -0.236 4.615 2.296 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13