REMARK Name = BDB044327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.460 -0.224 -0.790 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.966 -0.630 -0.582 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.997 -0.333 -1.551 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.723 -0.842 -0.009 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.582 -1.484 1.030 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.190 -1.233 -0.025 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 4.363 -0.242 -0.222 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.981 1.015 0.382 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.010 1.078 0.295 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.656 -0.684 0.462 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 7.860 0.263 0.801 0.00 0.00 -0.315 N ATOM 12 H LIG 1 7.688 0.062 1.777 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.854 0.045 -0.116 0.00 0.00 +0.216 C ATOM 14 O LIG 1 6.946 0.343 -1.303 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 9.082 0.966 0.459 0.00 0.00 +0.107 C BRANCH 15 17 ATOM 16 C LIG 1 10.450 3.051 0.746 0.00 0.00 +0.009 C ATOM 17 C LIG 1 9.060 2.434 0.913 0.00 0.00 -0.000 C ATOM 18 C LIG 1 8.029 3.262 0.143 0.00 0.00 +0.009 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 3.373 -2.667 -0.565 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 3.585 -2.811 -2.089 0.00 0.00 -0.015 C ATOM 21 C LIG 1 2.990 -4.140 -2.571 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.063 -2.766 -2.481 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.707 -0.541 -0.098 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.693 -0.310 0.894 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.916 -0.536 -0.750 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -3.004 -0.453 -1.976 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.139 -0.705 0.168 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 -5.321 -0.343 -0.603 0.00 0.00 -0.269 N ATOM 29 H LIG 1 -5.347 -0.578 -1.587 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 -6.230 0.572 -0.178 0.00 0.00 +0.401 C ATOM 31 O LIG 1 -6.219 1.125 0.909 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.135 0.769 -1.164 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -8.247 1.679 -0.972 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -7.762 3.119 -0.767 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -9.158 1.212 0.169 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -9.037 1.611 -2.288 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -4.200 -2.159 0.663 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -5.290 -2.400 1.683 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -6.513 -2.966 1.298 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -7.524 -3.171 2.237 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.324 -2.810 3.568 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.113 -2.243 3.961 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.099 -2.038 3.023 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.290 1.293 -0.987 0.00 0.00 +0.088 C BRANCH 44 45 ATOM 45 C LIG 1 -0.087 2.039 0.292 0.00 0.00 +0.061 A ATOM 46 N LIG 1 -0.882 1.789 1.389 0.00 0.00 -0.241 NA ATOM 47 C LIG 1 -0.443 2.591 2.332 0.00 0.00 +0.196 A ATOM 48 N LIG 1 0.609 3.345 1.897 0.00 0.00 -0.351 N ATOM 49 H LIG 1 1.116 4.027 2.444 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.848 3.006 0.593 0.00 0.00 +0.107 A ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 19