REMARK Name = BDB054240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.301 2.105 3.259 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.145 0.873 1.646 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.002 1.586 2.818 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.825 1.837 3.354 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.194 0.600 0.914 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.573 0.380 1.343 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 -2.578 -0.055 -0.048 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -1.687 -0.391 -0.416 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.580 0.283 -0.924 0.00 0.00 +0.214 C ATOM 10 O LIG 1 -4.610 0.850 -0.578 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.281 -0.134 -2.350 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 -4.399 0.280 -3.304 0.00 0.00 +0.044 C BRANCH 12 13 ATOM 13 C LIG 1 -4.085 -0.115 -4.727 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -3.368 0.754 -5.562 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -3.064 0.382 -6.874 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.470 -0.861 -7.361 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.179 -1.733 -6.537 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.483 -1.364 -5.224 0.00 0.00 +0.003 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 -2.936 -0.764 2.299 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C LIG 1 -4.388 -1.227 2.157 0.00 0.00 +0.002 C BRANCH 20 22 ATOM 21 C LIG 1 -6.165 -2.777 3.047 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -4.720 -2.317 3.176 0.00 0.00 -0.003 C ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.020 1.105 4.206 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 O LIG 1 0.131 0.698 5.260 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -0.640 0.288 4.832 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 1.515 -0.169 3.515 0.00 0.00 +0.129 C BRANCH 26 27 ATOM 27 C LIG 1 2.586 0.104 2.483 0.00 0.00 +0.216 C ATOM 28 N LIG 1 2.817 -0.966 1.643 0.00 0.00 -0.304 N ATOM 29 H LIG 1 2.069 -1.647 1.550 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 3.225 1.152 2.444 0.00 0.00 -0.276 OA BRANCH 28 31 ATOM 31 C LIG 1 3.652 -0.826 0.447 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 C LIG 1 2.655 -0.826 -0.733 0.00 0.00 +0.234 C ATOM 33 N LIG 1 2.921 0.113 -1.700 0.00 0.00 -0.308 N ATOM 34 H LIG 1 3.808 0.609 -1.686 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 1.711 -1.617 -0.793 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 2.223 0.158 -2.968 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 3.184 -0.087 -4.116 0.00 0.00 +0.058 A ATOM 38 N LIG 1 4.480 0.295 -3.938 0.00 0.00 -0.258 NA ATOM 39 C LIG 1 5.333 0.081 -4.964 0.00 0.00 +0.111 A ATOM 40 C LIG 1 4.962 -0.487 -6.174 0.00 0.00 +0.020 A ATOM 41 C LIG 1 3.633 -0.854 -6.347 0.00 0.00 +0.003 A ATOM 42 C LIG 1 2.726 -0.649 -5.308 0.00 0.00 +0.025 A ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 4.673 -1.990 0.354 0.00 0.00 +0.015 C ATOM 44 C LIG 1 5.608 -1.956 1.577 0.00 0.00 +0.010 C BRANCH 43 45 ATOM 45 C LIG 1 5.534 -1.944 -0.929 0.00 0.00 +0.002 C ATOM 46 C LIG 1 4.990 -2.830 -2.045 0.00 0.00 +0.004 C ENDBRANCH 43 45 ENDBRANCH 31 43 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 1 47 ATOM 47 C LIG 1 0.138 3.535 3.828 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 -0.649 3.694 5.149 0.00 0.00 -0.015 C ATOM 49 C LIG 1 -1.480 4.985 5.109 0.00 0.00 +0.007 C ATOM 50 C LIG 1 0.284 3.753 6.362 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21