REMARK Name = BDB022718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.334 1.174 1.030 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.041 0.644 1.192 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.873 0.641 0.136 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.482 1.180 -1.096 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.799 1.705 -1.271 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.706 1.698 -0.215 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.177 0.109 0.221 0.00 0.00 -0.285 N ATOM 8 H LIG 1 2.714 0.148 -0.636 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 2.778 -0.482 1.319 0.00 0.00 +0.222 C ATOM 10 O LIG 1 2.282 -0.605 2.435 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 4.186 -1.009 1.051 0.00 0.00 +0.093 C ATOM 12 C LIG 1 5.147 0.158 0.803 0.00 0.00 +0.120 C ATOM 13 N LIG 1 6.473 -0.298 0.378 0.00 0.00 -0.297 N ATOM 14 C LIG 1 7.584 0.394 0.847 0.00 0.00 +0.239 C ATOM 15 O LIG 1 7.495 1.388 1.564 0.00 0.00 -0.271 OA ATOM 16 C LIG 1 6.527 -1.335 -0.654 0.00 0.00 +0.108 C ATOM 17 C LIG 1 5.153 -1.709 -1.200 0.00 0.00 +0.020 C ATOM 18 C LIG 1 4.202 -2.070 -0.064 0.00 0.00 +0.016 C BRANCH 14 19 ATOM 19 C LIG 1 8.922 -0.131 0.452 0.00 0.00 +0.064 C ATOM 20 C LIG 1 10.032 0.588 0.693 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 11.421 0.120 0.367 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 12.167 0.944 -0.587 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 11.534 1.010 -1.901 0.00 0.00 +0.104 C ATOM 24 C LIG 1 12.474 2.277 -0.076 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 19 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -2.323 1.126 2.169 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 N LIG 1 -2.970 -0.166 2.209 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -2.329 -0.946 2.367 0.00 0.00 +0.149 HD BRANCH 26 31 ATOM 28 C LIG 1 -5.022 -3.628 0.081 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -5.172 -2.259 0.196 0.00 0.00 +0.168 A ATOM 30 N LIG 1 -4.176 -1.849 1.035 0.00 0.00 -0.183 N ATOM 31 C LIG 1 -4.013 -0.495 1.365 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -4.846 0.366 0.854 0.00 0.00 -0.161 NA ATOM 33 C LIG 1 -5.841 -0.110 0.026 0.00 0.00 +0.323 A ATOM 34 N LIG 1 -3.365 -2.836 1.476 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -6.036 -1.348 -0.321 0.00 0.00 -0.175 NA ATOM 36 C LIG 1 -3.893 -3.920 0.896 0.00 0.00 +0.141 A BRANCH 28 38 ATOM 37 C LIG 1 -5.029 -5.299 -1.787 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -5.859 -4.575 -0.724 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -6.582 -5.584 0.169 0.00 0.00 +0.012 C ENDBRANCH 28 38 BRANCH 33 40 ATOM 40 O LIG 1 -6.686 0.829 -0.468 0.00 0.00 -0.459 OA BRANCH 40 41 ATOM 41 C LIG 1 -6.558 2.219 -0.088 0.00 0.00 +0.179 C ATOM 42 C LIG 1 -7.217 3.059 -1.184 0.00 0.00 +0.060 C ATOM 43 C LIG 1 -8.739 2.895 -1.185 0.00 0.00 +0.087 C ATOM 44 N LIG 1 -9.368 3.150 0.117 0.00 0.00 -0.305 NA ATOM 45 C LIG 1 -9.396 4.569 0.460 0.00 0.00 +0.104 C ATOM 46 C LIG 1 -8.756 2.327 1.167 0.00 0.00 +0.087 C ATOM 47 C LIG 1 -7.234 2.469 1.262 0.00 0.00 +0.060 C ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11