REMARK Name = BDB044434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.439 -2.267 1.283 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.059 -3.154 1.261 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.744 -2.354 0.910 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.189 -3.452 0.552 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.663 -1.125 0.976 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.609 -1.282 -0.134 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.937 -2.228 -0.299 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.117 -0.229 -0.857 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.723 0.927 -0.727 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.216 -0.637 -1.852 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.142 0.473 -2.026 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.927 1.214 -2.680 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.028 0.813 -1.052 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.142 0.226 0.015 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.728 1.894 -1.458 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.834 2.410 -0.674 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.366 2.928 0.687 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.374 3.593 -1.492 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.946 1.365 -0.535 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.555 -1.069 -3.168 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.492 -1.848 -4.064 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.513 -3.249 -4.016 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.384 -3.972 -4.830 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.246 -3.304 -5.698 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.236 -1.912 -5.753 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.365 -1.185 -4.940 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -3.408 -1.145 2.325 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.912 0.195 2.747 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -5.042 0.784 2.231 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -5.659 0.414 1.513 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -5.185 1.997 2.845 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -4.242 2.211 3.733 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.445 1.098 3.682 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.397 -1.110 1.639 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.840 -1.355 1.114 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 2.268 -2.665 1.511 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.126 -2.816 1.058 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.840 -0.283 1.553 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 5.067 0.559 1.187 0.00 0.00 -0.304 N ATOM 40 H LIG 1 4.618 1.441 1.398 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 4.198 -0.474 0.908 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.483 -1.484 0.273 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 6.405 0.704 0.589 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 6.277 1.385 -0.800 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.467 1.775 -1.361 0.00 0.00 -0.308 N ATOM 46 H LIG 1 8.351 1.692 -0.869 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.194 1.625 -1.334 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 7.539 2.475 -2.626 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 8.975 2.769 -3.006 0.00 0.00 +0.058 A ATOM 50 N LIG 1 9.938 2.517 -2.070 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 11.217 2.789 -2.414 0.00 0.00 +0.111 A ATOM 52 C LIG 1 11.593 3.303 -3.645 0.00 0.00 +0.020 A ATOM 53 C LIG 1 10.597 3.567 -4.581 0.00 0.00 +0.003 A ATOM 54 C LIG 1 9.268 3.300 -4.260 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 7.300 -0.568 0.681 0.00 0.00 +0.015 C ATOM 56 C LIG 1 7.438 -1.331 -0.643 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 9.572 -1.433 1.527 0.00 0.00 +0.004 C ATOM 58 C LIG 1 8.688 -0.219 1.271 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 0.242 -0.742 3.135 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 0.425 -1.855 4.191 0.00 0.00 -0.015 C ATOM 61 C LIG 1 1.878 -2.029 4.642 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -0.413 -1.515 5.437 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23