REMARK Name = BDB050127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.044 6.142 -0.007 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -4.611 4.781 0.308 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -4.514 3.814 -0.689 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -5.160 2.519 -0.427 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -4.645 1.385 -1.353 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.816 1.790 -2.778 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.504 1.017 -3.366 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.950 2.966 -3.014 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.458 2.576 -2.863 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -2.169 1.621 -1.719 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -3.198 1.047 -1.053 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -4.348 4.159 -2.104 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -5.120 4.563 1.407 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.742 1.399 -1.405 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -0.252 1.583 -0.107 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.099 1.365 0.180 0.00 0.00 +0.046 A ATOM 17 C LIG 1 1.986 0.972 -0.822 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.514 0.811 -2.122 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.160 1.025 -2.410 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.274 0.789 -0.405 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.212 0.302 -1.368 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 5.548 0.058 -0.664 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 5.443 -1.153 0.104 0.00 0.00 -0.486 OA BRANCH 23 24 ATOM 24 C LIG 1 6.512 -1.285 0.960 0.00 0.00 +0.157 A ATOM 25 C LIG 1 6.417 -0.822 2.283 0.00 0.00 +0.087 A ATOM 26 CL LIG 1 4.944 -0.057 2.808 0.00 0.00 -0.079 Cl ATOM 27 C LIG 1 7.496 -0.980 3.186 0.00 0.00 -0.026 A ATOM 28 C LIG 1 7.372 -0.468 4.601 0.00 0.00 +0.045 C ATOM 29 C LIG 1 8.666 -1.643 2.745 0.00 0.00 -0.045 A ATOM 30 C LIG 1 9.853 -1.865 3.647 0.00 0.00 +0.044 C ATOM 31 C LIG 1 8.731 -2.127 1.427 0.00 0.00 +0.027 A ATOM 32 C LIG 1 7.662 -1.959 0.545 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 7.807 -2.620 -1.046 0.00 0.00 -0.080 Cl ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 34 ATOM 34 C LIG 1 -3.022 0.081 0.068 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -2.605 -1.212 -0.240 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -3.277 0.461 1.210 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.297 -1.681 -1.571 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -2.837 -2.984 -2.110 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -3.309 -1.690 -2.689 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -2.161 -2.058 0.877 0.00 0.00 +0.145 C BRANCH 40 41 ATOM 41 C LIG 1 -3.171 -3.118 1.268 0.00 0.00 -0.010 A ATOM 42 C LIG 1 -2.897 -4.499 1.223 0.00 0.00 +0.064 A ATOM 43 CL LIG 1 -1.340 -5.073 0.700 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -3.890 -5.422 1.598 0.00 0.00 +0.060 A ATOM 45 CL LIG 1 -3.637 -7.132 1.548 0.00 0.00 -0.082 Cl ATOM 46 C LIG 1 -5.146 -4.981 2.025 0.00 0.00 +0.021 A ATOM 47 C LIG 1 -5.420 -3.619 2.091 0.00 0.00 +0.002 A ATOM 48 C LIG 1 -4.440 -2.699 1.720 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 11 34 TORSDOF 10