REMARK Name = BDB043815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.453 -1.425 -0.574 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.693 -0.467 -0.271 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.501 -0.564 0.723 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.698 -0.754 -1.176 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.791 -0.502 -2.377 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.833 0.384 -0.602 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 3.434 1.881 -0.630 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.107 2.585 0.706 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.953 4.097 0.473 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.776 4.871 1.781 0.00 0.00 +0.000 C ATOM 11 C LIG 1 2.105 4.057 2.886 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.141 3.029 2.317 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.845 2.029 1.395 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 5.030 0.084 0.332 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 6.082 -3.397 0.385 0.00 0.00 -0.264 N ATOM 16 C LIG 1 7.120 -2.704 0.963 0.00 0.00 +0.403 C ATOM 17 O LIG 1 8.064 -3.173 1.574 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 6.928 -1.359 0.785 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 5.791 -1.182 -0.089 0.00 0.00 +0.225 C ATOM 20 C LIG 1 5.032 -2.487 0.042 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 5.160 -5.100 1.929 0.00 0.00 +0.024 C ATOM 22 C LIG 1 5.849 -4.812 0.605 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 4.564 -0.054 1.685 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 5.360 -0.172 2.239 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -0.590 -1.374 -1.601 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -0.259 -1.355 -2.561 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -1.886 -1.020 -1.316 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -2.283 -0.894 -0.157 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.805 -0.831 -2.544 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 -4.184 -0.656 -2.084 0.00 0.00 -0.288 N ATOM 31 H LIG 1 -4.297 0.133 -1.460 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 -4.881 -1.753 -1.648 0.00 0.00 +0.303 C ATOM 33 N LIG 1 -6.114 -1.460 -1.125 0.00 0.00 -0.281 N ATOM 34 C LIG 1 -6.840 -0.199 -1.252 0.00 0.00 +0.143 C ATOM 35 C LIG 1 -8.277 -0.525 -0.833 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -8.094 -1.732 0.098 0.00 0.00 +0.162 C ATOM 37 C LIG 1 -6.966 -2.506 -0.578 0.00 0.00 +0.143 C ATOM 38 O LIG 1 -4.437 -2.894 -1.705 0.00 0.00 -0.253 OA BRANCH 36 39 ATOM 39 O LIG 1 -7.700 -1.255 1.395 0.00 0.00 -0.388 OA ATOM 40 H LIG 1 -6.732 -1.128 1.381 0.00 0.00 +0.210 HD ENDBRANCH 36 39 BRANCH 35 41 ATOM 41 O LIG 1 -8.899 0.561 -0.161 0.00 0.00 -0.388 OA ATOM 42 H LIG 1 -8.750 0.406 0.795 0.00 0.00 +0.210 HD ENDBRANCH 35 41 ENDBRANCH 29 30 BRANCH 29 43 ATOM 43 C LIG 1 -2.350 0.329 -3.448 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 -2.291 1.683 -2.776 0.00 0.00 -0.045 A ATOM 45 C LIG 1 -1.097 2.144 -2.207 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -1.041 3.389 -1.571 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -2.177 4.194 -1.501 0.00 0.00 +0.120 A ATOM 48 C LIG 1 -3.367 3.740 -2.072 0.00 0.00 +0.046 A ATOM 49 C LIG 1 -3.427 2.497 -2.708 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 O LIG 1 -2.256 5.428 -0.917 0.00 0.00 -0.495 OA ATOM 51 C LIG 1 -1.054 5.960 -0.373 0.00 0.00 +0.277 C ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 29 43 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 52 ATOM 52 C LIG 1 0.762 -2.867 -0.142 0.00 0.00 +0.086 C BRANCH 52 53 ATOM 53 C LIG 1 0.068 -3.263 1.118 0.00 0.00 +0.038 A ATOM 54 N LIG 1 -1.293 -3.187 1.300 0.00 0.00 -0.348 N ATOM 55 H LIG 1 -1.975 -2.813 0.646 0.00 0.00 +0.166 HD ATOM 56 C LIG 1 -1.563 -3.629 2.563 0.00 0.00 +0.196 A ATOM 57 N LIG 1 -0.469 -3.981 3.197 0.00 0.00 -0.244 NA ATOM 58 C LIG 1 0.549 -3.764 2.309 0.00 0.00 +0.133 A ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 18