REMARK Name = BDB000012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.598 0.412 -0.267 0.00 0.00 +0.005 A ATOM 2 C LIG 1 -0.724 -0.417 0.484 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -1.214 -1.621 1.022 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.552 -2.001 0.809 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -3.361 -3.096 1.178 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -4.611 -2.990 0.724 0.00 0.00 -0.178 NA ATOM 7 N LIG 1 -4.604 -1.825 0.039 0.00 0.00 -0.260 N ATOM 8 C LIG 1 -3.388 -1.178 0.065 0.00 0.00 +0.070 A ATOM 9 C LIG 1 -2.941 0.031 -0.482 0.00 0.00 +0.038 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -0.988 5.364 0.072 0.00 0.00 +0.065 C ATOM 11 C LIG 1 -0.846 4.076 -0.683 0.00 0.00 +0.039 A ATOM 12 N LIG 1 -0.274 4.134 -1.908 0.00 0.00 -0.260 NA ATOM 13 C LIG 1 -0.138 2.973 -2.585 0.00 0.00 +0.111 A ATOM 14 C LIG 1 -0.554 1.745 -2.100 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -1.145 1.691 -0.836 0.00 0.00 -0.013 A ATOM 16 C LIG 1 -1.289 2.884 -0.118 0.00 0.00 +0.031 A ENDBRANCH 1 15 BRANCH 7 17 ATOM 17 C LIG 1 -5.832 -1.367 -0.610 0.00 0.00 +0.112 C ATOM 18 C LIG 1 -6.523 -2.474 -1.424 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.701 -3.040 -0.649 0.00 0.00 +0.162 C ATOM 20 O LIG 1 -8.695 -2.047 -0.392 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.201 -0.739 -0.110 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -6.777 -0.731 0.418 0.00 0.00 +0.055 C ENDBRANCH 7 17 BRANCH 2 23 ATOM 23 N LIG 1 0.606 0.009 0.717 0.00 0.00 -0.313 N ATOM 24 H LIG 1 1.006 0.489 -0.095 0.00 0.00 +0.152 HD BRANCH 23 25 ATOM 25 C LIG 1 1.565 -0.339 1.679 0.00 0.00 +0.044 A ATOM 26 C LIG 1 2.921 -0.252 1.395 0.00 0.00 +0.071 A ATOM 27 C LIG 1 3.602 0.182 0.176 0.00 0.00 +0.256 C ATOM 28 N LIG 1 4.946 0.112 0.421 0.00 0.00 -0.222 N ATOM 29 C LIG 1 5.199 -0.396 1.665 0.00 0.00 +0.255 C ATOM 30 O LIG 1 6.265 -0.664 2.183 0.00 0.00 -0.270 OA ATOM 31 O LIG 1 3.027 0.541 -0.836 0.00 0.00 -0.269 OA ATOM 32 C LIG 1 3.902 -0.601 2.307 0.00 0.00 +0.051 A ATOM 33 C LIG 1 3.599 -1.059 3.572 0.00 0.00 +0.014 A ATOM 34 C LIG 1 2.246 -1.145 3.904 0.00 0.00 +0.003 A ATOM 35 C LIG 1 1.246 -0.787 2.970 0.00 0.00 +0.024 A BRANCH 28 36 ATOM 36 C LIG 1 5.948 0.336 -0.610 0.00 0.00 +0.171 C ATOM 37 C LIG 1 6.399 -1.014 -1.177 0.00 0.00 +0.240 C ATOM 38 O LIG 1 5.723 -2.039 -1.122 0.00 0.00 -0.273 OA ATOM 39 N LIG 1 7.609 -1.010 -1.836 0.00 0.00 -0.255 N ATOM 40 H LIG 1 7.904 -1.896 -2.222 0.00 0.00 +0.158 HD ATOM 41 C LIG 1 8.523 0.012 -1.913 0.00 0.00 +0.219 C ATOM 42 O LIG 1 9.597 -0.142 -2.487 0.00 0.00 -0.275 OA ATOM 43 C LIG 1 8.108 1.338 -1.318 0.00 0.00 +0.098 C ATOM 44 C LIG 1 7.157 1.144 -0.146 0.00 0.00 +0.041 C ENDBRANCH 28 36 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 5