REMARK Name = BDB022644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.756 0.951 1.387 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.464 1.836 0.985 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.039 0.615 1.007 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.781 -0.420 1.602 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.049 -0.700 1.168 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.495 -1.755 1.939 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.406 -2.027 2.807 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.598 0.023 0.162 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.879 0.978 -0.362 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.362 -1.216 2.613 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.597 1.292 0.039 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.822 -2.445 1.858 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.677 -3.878 1.341 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.556 -2.431 3.201 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.345 1.757 -1.380 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.606 2.300 -1.811 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.490 1.475 -2.231 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.332 0.157 -2.996 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -6.687 -0.477 -3.283 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.641 0.541 -3.572 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.982 1.318 -2.421 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.809 1.539 -1.468 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.160 0.649 2.670 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.539 1.492 2.223 0.00 0.00 +0.037 A ATOM 25 C LIG 1 2.312 0.819 2.162 0.00 0.00 +0.018 A ATOM 26 C LIG 1 1.169 1.365 2.770 0.00 0.00 -0.030 A ATOM 27 C LIG 1 1.270 2.598 3.431 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.495 3.261 3.509 0.00 0.00 +0.001 A ATOM 29 C LIG 1 3.628 2.707 2.912 0.00 0.00 +0.013 A BRANCH 24 32 ATOM 30 N LIG 1 4.587 0.131 0.490 0.00 0.00 -0.307 N ATOM 31 H LIG 1 3.684 0.157 0.033 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.772 0.944 1.592 0.00 0.00 +0.244 C ATOM 33 O LIG 1 5.876 1.242 2.032 0.00 0.00 -0.270 OA BRANCH 30 37 ATOM 34 C LIG 1 8.114 1.266 -2.727 0.00 0.00 +0.239 C ATOM 35 N LIG 1 7.379 0.295 -2.068 0.00 0.00 -0.296 N ATOM 36 C LIG 1 6.232 0.742 -1.276 0.00 0.00 +0.130 C ATOM 37 C LIG 1 5.726 -0.331 -0.296 0.00 0.00 +0.091 C ATOM 38 C LIG 1 5.371 -1.632 -1.032 0.00 0.00 +0.025 C ATOM 39 C LIG 1 6.221 -1.874 -2.281 0.00 0.00 +0.021 C ATOM 40 C LIG 1 7.562 -1.149 -2.230 0.00 0.00 +0.108 C ATOM 41 O LIG 1 7.764 2.441 -2.811 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 10.373 0.265 -2.724 0.00 0.00 +0.013 C ATOM 43 C LIG 1 9.376 0.861 -3.391 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 37 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9