REMARK Name = BDB043948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.556 0.713 0.867 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.548 -0.527 0.118 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.801 0.633 0.101 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.810 1.161 -0.766 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.262 -1.480 0.844 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.766 -0.539 -0.832 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.615 -1.403 0.525 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.638 -1.627 -0.399 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.228 -2.549 -0.315 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 6.027 -0.301 0.851 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.026 -2.592 1.020 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 8.377 -2.091 1.561 0.00 0.00 +0.055 C ATOM 13 C LIG 1 7.039 -2.651 2.057 0.00 0.00 +0.107 C ATOM 14 C LIG 1 6.563 -1.955 3.337 0.00 0.00 +0.055 C ATOM 15 C LIG 1 7.212 -4.149 2.349 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.342 -0.734 -2.296 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 3.046 0.569 -3.003 0.00 0.00 -0.045 A ATOM 18 C LIG 1 1.743 0.886 -3.404 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.469 2.109 -4.015 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.496 3.020 -4.251 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.801 2.707 -3.878 0.00 0.00 +0.000 A ATOM 22 C LIG 1 4.076 1.488 -3.258 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.608 0.118 0.050 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.725 -0.223 0.783 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.599 -0.418 1.770 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -0.576 -0.031 -1.173 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.959 -0.721 0.147 0.00 0.00 +0.105 C BRANCH 27 28 ATOM 28 C LIG 1 -2.844 -2.252 -0.187 0.00 0.00 +0.170 C BRANCH 28 29 ATOM 29 O LIG 1 -1.589 -2.539 -0.844 0.00 0.00 -0.387 OA ATOM 30 H LIG 1 -1.262 -1.706 -1.252 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -3.998 -2.894 -1.031 0.00 0.00 +0.138 C BRANCH 31 32 ATOM 32 O LIG 1 -5.237 -2.857 -0.299 0.00 0.00 -0.382 OA ATOM 33 H LIG 1 -5.805 -2.204 -0.752 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -4.186 -2.212 -2.411 0.00 0.00 +0.221 C BRANCH 34 35 ATOM 35 N LIG 1 -4.981 -0.977 -2.248 0.00 0.00 -0.107 NA ATOM 36 N LIG 1 -4.986 -0.220 -3.239 0.00 0.00 -0.167 NA ATOM 37 N LIG 1 -4.988 0.477 -4.139 0.00 0.00 +0.068 NA ENDBRANCH 34 35 ENDBRANCH 31 34 BRANCH 31 38 ATOM 38 C LIG 1 -3.685 -4.396 -1.271 0.00 0.00 +0.195 C BRANCH 38 39 ATOM 39 O LIG 1 -2.569 -4.601 -2.131 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 -1.816 -4.134 -1.704 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 -4.155 -0.381 1.061 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 -4.281 1.110 1.465 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -5.339 1.244 2.584 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -5.878 2.664 2.679 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -6.597 3.076 1.394 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -6.072 2.360 0.149 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -4.587 2.037 0.269 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 27 41 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 48 ATOM 48 C LIG 1 0.241 2.154 1.307 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 0.227 3.140 0.183 0.00 0.00 +0.038 A ATOM 50 N LIG 1 1.312 3.912 -0.155 0.00 0.00 -0.348 N ATOM 51 H LIG 1 2.220 3.909 0.291 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 0.957 4.673 -1.231 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -0.286 4.451 -1.590 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -0.752 3.504 -0.717 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 21