REMARK Name = BDB043813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.006 -0.280 -0.225 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.154 0.917 -0.309 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.260 0.424 -1.189 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.053 0.618 0.469 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.962 0.976 1.643 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.336 1.600 0.230 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.095 2.256 -0.947 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.328 3.117 -0.610 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.966 3.645 -1.918 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.890 4.848 -1.721 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.408 4.959 -0.296 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.266 5.074 0.715 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.009 4.293 0.322 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.173 0.650 1.146 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -5.454 -2.682 0.744 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -4.302 -2.658 0.000 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -3.654 -3.615 -0.390 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -3.930 -1.361 -0.226 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -4.889 -0.481 0.391 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -5.698 -1.385 1.306 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -5.354 -4.349 2.575 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -6.033 -3.894 1.292 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -5.125 1.383 1.920 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -4.619 1.972 2.513 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 1.257 -0.205 0.505 0.00 0.00 -0.303 N ATOM 26 H LIG 1 1.251 -0.548 1.459 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.203 0.755 0.196 0.00 0.00 +0.217 C ATOM 28 O LIG 1 2.021 1.587 -0.683 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 3.483 0.627 1.022 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 4.200 -0.677 0.620 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 5.211 -1.160 1.647 0.00 0.00 +0.216 C ATOM 32 N LIG 1 5.845 -2.376 1.399 0.00 0.00 -0.302 N ATOM 33 C LIG 1 6.824 -2.862 2.361 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.427 -0.512 2.672 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 5.637 -3.206 0.197 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 6.745 -3.065 -0.856 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 O LIG 1 6.681 -1.776 -1.462 0.00 0.00 -0.381 OA ATOM 38 C LIG 1 7.645 -1.627 -2.493 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 4.345 1.906 0.992 0.00 0.00 +0.048 C BRANCH 39 40 ATOM 40 C LIG 1 5.310 2.093 -0.158 0.00 0.00 -0.047 A ATOM 41 C LIG 1 6.643 1.674 -0.036 0.00 0.00 +0.003 A ATOM 42 C LIG 1 7.553 1.883 -1.074 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.143 2.514 -2.245 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.820 2.928 -2.382 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.909 2.722 -1.343 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.562 -1.716 -0.269 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.386 -2.755 -0.772 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.175 -4.098 -0.539 0.00 0.00 -0.348 N ATOM 49 H LIG 1 -0.619 -4.508 -0.061 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.234 -4.779 -1.065 0.00 0.00 +0.196 A ATOM 51 N LIG 1 2.096 -3.967 -1.634 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 1.560 -2.709 -1.495 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19