REMARK Name = BDB041257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.137 1.349 1.067 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -1.549 1.735 1.019 0.00 0.00 +0.088 C ATOM 3 C LIG 1 -2.114 1.071 2.275 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -0.956 1.184 3.278 0.00 0.00 +0.020 C ATOM 5 C LIG 1 0.267 1.585 2.457 0.00 0.00 +0.085 C ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.670 2.096 0.097 0.00 0.00 +0.121 C BRANCH 6 16 ATOM 7 C LIG 1 6.426 -0.899 -0.498 0.00 0.00 +0.019 A ATOM 8 C LIG 1 5.343 -1.932 -0.623 0.00 0.00 +0.252 A ATOM 9 O LIG 1 5.597 -3.119 -0.801 0.00 0.00 -0.268 OA ATOM 10 N LIG 1 4.048 -1.492 -0.529 0.00 0.00 -0.321 N ATOM 11 H LIG 1 3.331 -2.200 -0.614 0.00 0.00 +0.169 HD ATOM 12 C LIG 1 3.707 -0.153 -0.312 0.00 0.00 +0.068 A ATOM 13 C LIG 1 4.708 0.807 -0.181 0.00 0.00 +0.088 A ATOM 14 N LIG 1 4.468 2.118 0.030 0.00 0.00 -0.253 NA ATOM 15 C LIG 1 3.166 2.481 0.118 0.00 0.00 +0.116 A ATOM 16 C LIG 1 2.091 1.599 0.007 0.00 0.00 -0.013 A ATOM 17 C LIG 1 2.381 0.247 -0.221 0.00 0.00 +0.034 A ATOM 18 C LIG 1 6.101 0.388 -0.278 0.00 0.00 +0.038 A BRANCH 7 20 ATOM 19 C LIG 1 8.279 -1.635 -2.028 0.00 0.00 +0.009 C ATOM 20 C LIG 1 7.848 -1.378 -0.590 0.00 0.00 +0.037 C ENDBRANCH 7 20 ENDBRANCH 6 16 ENDBRANCH 1 6 BRANCH 3 21 ATOM 21 C LIG 1 -2.502 -0.406 2.061 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 -3.701 -0.591 1.167 0.00 0.00 -0.029 A ATOM 23 C LIG 1 -4.975 -0.212 1.581 0.00 0.00 +0.115 A ATOM 24 N LIG 1 -6.088 -0.344 0.830 0.00 0.00 -0.250 NA ATOM 25 C LIG 1 -5.938 -0.898 -0.399 0.00 0.00 +0.125 A ATOM 26 C LIG 1 -4.710 -1.319 -0.901 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -3.579 -1.159 -0.103 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 C LIG 1 -7.187 -1.045 -1.218 0.00 0.00 +0.262 C ATOM 29 N LIG 1 -7.046 -0.813 -2.580 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -6.225 -0.315 -2.896 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 -8.210 -0.794 -3.431 0.00 0.00 +0.128 C ATOM 32 O LIG 1 -8.260 -1.336 -0.701 0.00 0.00 -0.269 OA ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 6