REMARK Name = BDB055246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.766 1.190 -1.484 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.038 1.812 -2.239 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.663 0.214 -1.099 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.354 -0.723 -0.363 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.074 0.351 -1.705 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 4.038 -0.096 -0.697 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.992 -1.078 -0.442 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.490 0.779 0.267 0.00 0.00 +0.234 C ATOM 9 O LIG 1 4.227 1.984 0.242 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.380 0.164 1.368 0.00 0.00 +0.163 C BRANCH 10 11 ATOM 11 N LIG 1 5.986 1.288 2.087 0.00 0.00 -0.304 N ATOM 12 H LIG 1 5.609 2.210 1.885 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 7.148 1.149 2.799 0.00 0.00 +0.211 C ATOM 14 O LIG 1 7.730 0.076 2.934 0.00 0.00 -0.276 OA ATOM 15 C LIG 1 7.669 2.427 3.395 0.00 0.00 +0.109 C ENDBRANCH 10 11 BRANCH 10 16 ATOM 16 C LIG 1 4.575 -0.733 2.326 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.448 -2.164 1.855 0.00 0.00 -0.045 A ATOM 18 C LIG 1 5.586 -2.976 1.743 0.00 0.00 +0.004 A ATOM 19 C LIG 1 5.475 -4.291 1.290 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.227 -4.811 0.953 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.088 -4.018 1.078 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.196 -2.704 1.534 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 3.176 -0.520 -2.966 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 2.430 0.044 -4.127 0.00 0.00 +0.038 A ATOM 25 N LIG 1 1.142 -0.319 -4.441 0.00 0.00 -0.348 N ATOM 26 H LIG 1 0.535 -0.939 -3.908 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 0.770 0.402 -5.540 0.00 0.00 +0.196 A ATOM 28 N LIG 1 1.735 1.194 -5.947 0.00 0.00 -0.244 NA ATOM 29 C LIG 1 2.779 0.967 -5.089 0.00 0.00 +0.133 A ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 3 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.658 1.116 -1.129 0.00 0.00 +0.102 C BRANCH 30 31 ATOM 31 C LIG 1 -1.424 0.321 -2.234 0.00 0.00 +0.143 C BRANCH 31 32 ATOM 32 O LIG 1 -0.783 -0.943 -2.498 0.00 0.00 -0.389 OA ATOM 33 H LIG 1 -0.702 -1.381 -1.618 0.00 0.00 +0.210 HD ENDBRANCH 31 32 BRANCH 31 34 ATOM 34 C LIG 1 -2.914 0.082 -1.982 0.00 0.00 +0.129 C BRANCH 34 37 ATOM 35 N LIG 1 -4.478 -0.597 -0.271 0.00 0.00 -0.304 N ATOM 36 H LIG 1 -5.173 -0.369 -0.976 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -3.181 -0.709 -0.719 0.00 0.00 +0.216 C ATOM 38 O LIG 1 -2.325 -1.386 -0.159 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -4.970 -1.455 0.805 0.00 0.00 +0.161 C BRANCH 39 40 ATOM 40 C LIG 1 -5.738 -2.626 0.159 0.00 0.00 +0.231 C ATOM 41 O LIG 1 -6.171 -2.595 -0.991 0.00 0.00 -0.274 OA ATOM 42 N LIG 1 -5.972 -3.705 0.962 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -5.383 -3.891 1.763 0.00 0.00 +0.145 HD ATOM 44 H LIG 1 -6.389 -4.508 0.507 0.00 0.00 +0.145 HD ENDBRANCH 39 40 BRANCH 39 45 ATOM 45 C LIG 1 -5.847 -0.686 1.824 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -4.979 0.301 2.617 0.00 0.00 +0.010 C BRANCH 45 48 ATOM 47 C LIG 1 -8.023 0.629 2.163 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -7.048 0.024 1.161 0.00 0.00 +0.002 C ENDBRANCH 45 48 ENDBRANCH 39 45 ENDBRANCH 35 39 ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 49 ATOM 49 C LIG 1 -1.195 2.550 -0.929 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 -2.214 2.714 0.217 0.00 0.00 -0.015 C ATOM 51 C LIG 1 -1.577 2.504 1.593 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -2.842 4.110 0.155 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 30 49 ENDBRANCH 1 30 TORSDOF 19