REMARK Name = BDB044511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.067 -0.138 -0.628 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.240 -1.026 -0.687 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.079 -2.025 -0.619 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.509 -0.586 -0.988 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.740 0.589 -1.273 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.584 -1.689 -1.024 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -4.919 -1.121 -0.856 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -5.242 -0.486 -1.572 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -5.463 -0.967 0.406 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -4.896 -1.361 1.427 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -6.860 -0.311 0.438 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 N LIG 1 -7.455 -0.562 1.747 0.00 0.00 -0.304 N ATOM 13 H LIG 1 -6.804 -0.642 2.523 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -8.808 -0.524 1.966 0.00 0.00 +0.214 C ATOM 15 O LIG 1 -9.623 -0.342 1.068 0.00 0.00 -0.276 OA BRANCH 14 16 ATOM 16 C LIG 1 -9.175 -0.689 3.431 0.00 0.00 +0.098 C BRANCH 16 17 ATOM 17 C LIG 1 -10.681 -0.877 3.671 0.00 0.00 -0.008 C ATOM 18 C LIG 1 -11.005 -0.650 5.151 0.00 0.00 +0.008 C ATOM 19 C LIG 1 -11.139 -2.277 3.251 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -6.837 1.184 0.067 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.165 2.082 1.084 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.795 2.364 0.997 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.176 3.177 1.949 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.917 3.716 2.997 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.282 3.447 3.092 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.903 2.640 2.137 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -3.473 -2.554 -2.291 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -3.263 -1.841 -3.636 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.382 -0.882 -4.043 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -4.211 -0.412 -5.492 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -5.286 0.507 -5.842 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -5.209 0.765 -6.824 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -5.185 1.372 -5.311 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.992 -0.756 0.314 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 0.666 -0.679 1.825 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -0.557 -1.493 2.244 0.00 0.00 +0.007 C ATOM 37 C LIG 1 1.888 -1.151 2.627 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 1 34 BRANCH 1 38 ATOM 38 C LIG 1 0.436 0.139 -2.087 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 -0.479 1.015 -2.777 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -1.334 1.019 -2.295 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 1.808 0.812 -2.190 0.00 0.00 +0.129 C BRANCH 41 44 ATOM 42 N LIG 1 4.183 0.416 -2.037 0.00 0.00 -0.304 N ATOM 43 H LIG 1 4.244 1.402 -1.790 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 2.953 -0.178 -2.185 0.00 0.00 +0.216 C ATOM 45 O LIG 1 2.808 -1.391 -2.299 0.00 0.00 -0.276 OA BRANCH 42 46 ATOM 46 C LIG 1 5.412 -0.358 -1.923 0.00 0.00 +0.156 C ATOM 47 C LIG 1 6.028 -0.587 -3.297 0.00 0.00 +0.038 C BRANCH 46 50 ATOM 48 N LIG 1 7.535 -0.271 -0.680 0.00 0.00 -0.308 N ATOM 49 H LIG 1 7.649 -1.228 -0.998 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 6.379 0.407 -1.001 0.00 0.00 +0.233 C ATOM 51 O LIG 1 6.135 1.541 -0.592 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 8.536 0.257 0.256 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 C LIG 1 9.230 -0.914 0.987 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 8.293 -1.837 1.796 0.00 0.00 -0.015 C ATOM 55 C LIG 1 7.530 -1.087 2.889 0.00 0.00 +0.007 C ATOM 56 C LIG 1 9.108 -2.974 2.419 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 52 53 BRANCH 52 57 ATOM 57 C LIG 1 9.600 1.125 -0.478 0.00 0.00 +0.145 C BRANCH 57 58 ATOM 58 O LIG 1 10.113 0.390 -1.603 0.00 0.00 -0.389 OA ATOM 59 H LIG 1 9.345 0.158 -2.154 0.00 0.00 +0.210 HD ENDBRANCH 57 58 BRANCH 57 60 ATOM 60 C LIG 1 9.048 2.465 -0.961 0.00 0.00 +0.153 C BRANCH 60 61 ATOM 61 C LIG 1 10.165 3.465 -1.131 0.00 0.00 +0.309 C ATOM 62 O LIG 1 11.035 3.680 -0.298 0.00 0.00 -0.251 OA BRANCH 61 64 ATOM 63 C LIG 1 11.036 5.114 -2.543 0.00 0.00 +0.280 C ATOM 64 O LIG 1 10.025 4.133 -2.312 0.00 0.00 -0.468 OA ENDBRANCH 61 64 ENDBRANCH 60 61 ENDBRANCH 57 60 ENDBRANCH 52 57 ENDBRANCH 48 52 ENDBRANCH 46 50 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 30