REMARK Name = BDB038769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.226 0.577 0.139 0.00 0.00 +0.163 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.366 -0.647 0.259 0.00 0.00 +0.230 C ATOM 3 N LIG 1 0.986 -0.680 0.241 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.565 -1.412 0.798 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.006 0.372 0.004 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.066 -1.999 0.525 0.00 0.00 +0.138 C BRANCH 6 7 ATOM 7 N LIG 1 2.216 -2.899 1.333 0.00 0.00 -0.320 NA ATOM 8 H LIG 1 1.927 -2.440 2.195 0.00 0.00 +0.119 HD ATOM 9 H LIG 1 1.408 -3.225 0.812 0.00 0.00 +0.119 HD ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 3.410 -2.700 -0.795 0.00 0.00 +0.029 C BRANCH 10 11 ATOM 11 C LIG 1 4.373 -1.949 -1.731 0.00 0.00 +0.023 C BRANCH 11 12 ATOM 12 C LIG 1 5.736 -1.626 -1.113 0.00 0.00 +0.115 C BRANCH 12 13 ATOM 13 N LIG 1 5.722 -0.351 -0.429 0.00 0.00 -0.356 N ATOM 14 H LIG 1 4.803 0.066 -0.268 0.00 0.00 +0.162 HD BRANCH 13 17 ATOM 15 N LIG 1 7.842 -0.420 0.613 0.00 0.00 -0.269 NA ATOM 16 H LIG 1 7.978 -1.205 -0.023 0.00 0.00 +0.190 HD ATOM 17 C LIG 1 6.671 0.069 0.431 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 N LIG 1 6.273 1.133 1.150 0.00 0.00 -0.370 N ATOM 19 H LIG 1 7.065 1.526 1.648 0.00 0.00 +0.159 HD ATOM 20 H LIG 1 5.804 1.842 0.599 0.00 0.00 +0.159 HD ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -1.237 0.297 0.542 0.00 0.00 +0.234 C ATOM 22 N LIG 1 -1.712 -0.943 0.134 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -1.215 -1.316 -0.669 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -1.938 1.136 1.099 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.153 -1.259 0.143 0.00 0.00 +0.163 C BRANCH 25 26 ATOM 26 C LIG 1 -3.791 -0.588 -1.097 0.00 0.00 +0.231 C ATOM 27 O LIG 1 -3.126 -0.032 -1.973 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -5.137 -0.714 -1.259 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.544 -0.334 -2.104 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 -5.716 -1.312 -0.683 0.00 0.00 +0.145 HD ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 -3.852 -0.935 1.478 0.00 0.00 +0.067 C BRANCH 31 32 ATOM 32 C LIG 1 -5.066 -1.793 1.774 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -4.949 -3.182 1.921 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.075 -3.963 2.185 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.326 -3.364 2.318 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.451 -1.982 2.195 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.327 -1.199 1.931 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 22 25 ENDBRANCH 1 21 BRANCH 1 38 ATOM 38 C LIG 1 0.275 1.157 -1.287 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 0.040 2.650 -1.315 0.00 0.00 -0.043 A ATOM 40 C LIG 1 1.091 3.533 -1.025 0.00 0.00 +0.040 A ATOM 41 C LIG 1 0.872 4.921 -1.038 0.00 0.00 +0.168 A ATOM 42 C LIG 1 -0.398 5.430 -1.339 0.00 0.00 +0.147 A ATOM 43 C LIG 1 -1.441 4.549 -1.623 0.00 0.00 +0.048 A ATOM 44 C LIG 1 -1.226 3.169 -1.611 0.00 0.00 +0.007 A BRANCH 41 45 ATOM 45 N LIG 1 1.991 5.815 -0.732 0.00 0.00 +0.060 N ATOM 46 O LIG 1 3.094 5.309 -0.481 0.00 0.00 -0.126 OA ATOM 47 O LIG 1 1.767 7.037 -0.744 0.00 0.00 -0.126 OA ENDBRANCH 41 45 BRANCH 42 48 ATOM 48 O LIG 1 -0.729 6.758 -1.383 0.00 0.00 -0.504 OA ATOM 49 H LIG 1 0.055 7.303 -1.163 0.00 0.00 +0.292 HD ENDBRANCH 42 48 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 18