REMARK Name = BDB039428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.894 0.072 -1.472 0.00 0.00 +0.001 A ATOM 2 C LIG 1 1.794 0.483 -0.463 0.00 0.00 +0.016 A ATOM 3 C LIG 1 3.102 0.022 -0.488 0.00 0.00 -0.017 A ATOM 4 C LIG 1 4.230 0.309 0.448 0.00 0.00 +0.144 C ATOM 5 N LIG 1 5.330 -0.443 -0.144 0.00 0.00 -0.282 N ATOM 6 C LIG 1 4.937 -1.158 -1.264 0.00 0.00 +0.248 C ATOM 7 O LIG 1 5.598 -1.941 -1.919 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 3.527 -0.833 -1.501 0.00 0.00 +0.042 A ATOM 9 C LIG 1 2.692 -1.262 -2.511 0.00 0.00 +0.014 A ATOM 10 C LIG 1 1.373 -0.798 -2.489 0.00 0.00 +0.011 A ENDROOT BRANCH 1 19 ATOM 11 C LIG 1 -2.602 1.105 -0.357 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -3.115 1.403 -1.636 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.364 1.863 -2.144 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -4.253 1.965 -3.515 0.00 0.00 +0.088 A ATOM 15 N LIG 1 -2.983 1.579 -3.858 0.00 0.00 -0.335 N ATOM 16 C LIG 1 -2.449 1.535 -5.198 0.00 0.00 +0.150 C ATOM 17 C LIG 1 -2.277 1.232 -2.733 0.00 0.00 +0.141 A ATOM 18 N LIG 1 -1.000 0.807 -2.726 0.00 0.00 -0.229 NA ATOM 19 C LIG 1 -0.512 0.536 -1.493 0.00 0.00 +0.074 A ATOM 20 C LIG 1 -1.264 0.667 -0.320 0.00 0.00 +0.034 A BRANCH 11 21 ATOM 21 C LIG 1 -3.397 1.252 0.921 0.00 0.00 +0.121 C BRANCH 21 24 ATOM 22 C LIG 1 -6.388 1.880 1.772 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -5.492 0.683 2.076 0.00 0.00 +0.054 C ATOM 24 N LIG 1 -4.575 0.387 0.968 0.00 0.00 -0.293 NA ATOM 25 C LIG 1 -4.320 -1.061 0.981 0.00 0.00 +0.054 C ATOM 26 C LIG 1 -3.327 -1.563 2.036 0.00 0.00 +0.024 C ATOM 27 C LIG 1 -5.724 -1.591 1.255 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -6.316 -0.600 2.247 0.00 0.00 +0.020 C ENDBRANCH 21 24 ENDBRANCH 11 21 ENDBRANCH 1 19 BRANCH 5 29 ATOM 29 C LIG 1 6.614 -0.668 0.513 0.00 0.00 +0.163 C ATOM 30 C LIG 1 7.174 0.537 1.287 0.00 0.00 +0.240 C ATOM 31 O LIG 1 6.796 1.696 1.137 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 8.185 0.256 2.178 0.00 0.00 -0.255 N ATOM 33 H LIG 1 8.543 1.051 2.690 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 8.491 -0.968 2.717 0.00 0.00 +0.219 C ATOM 35 O LIG 1 9.214 -1.061 3.704 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 7.917 -2.175 2.017 0.00 0.00 +0.098 C ATOM 37 C LIG 1 6.539 -1.877 1.449 0.00 0.00 +0.041 C ENDBRANCH 5 29 TORSDOF 4