REMARK Name = BDB010821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.626 -0.052 0.368 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.568 0.818 0.101 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.620 2.119 0.566 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.477 2.830 0.194 0.00 0.00 -0.205 NA ATOM 5 C LIG 1 -1.250 1.999 -0.483 0.00 0.00 +0.184 A ATOM 6 N LIG 1 1.627 2.631 1.286 0.00 0.00 -0.202 NA ATOM 7 C LIG 1 2.583 1.732 1.535 0.00 0.00 +0.221 A ATOM 8 N LIG 1 -0.661 0.740 -0.528 0.00 0.00 -0.317 N ATOM 9 N LIG 1 2.624 0.449 1.120 0.00 0.00 -0.206 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.731 2.199 2.338 0.00 0.00 +0.287 A ATOM 11 O LIG 1 4.703 1.276 2.566 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 5.624 1.944 3.308 0.00 0.00 +0.436 A ATOM 13 O LIG 1 6.668 1.484 3.732 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 5.142 3.212 3.470 0.00 0.00 -0.208 N ATOM 15 H LIG 1 5.600 3.955 3.981 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 3.942 3.375 2.855 0.00 0.00 -0.127 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 1.676 -1.358 -0.089 0.00 0.00 -0.324 N ATOM 18 H LIG 1 1.306 -1.451 -1.026 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 3.055 -2.551 1.603 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.844 -2.224 0.126 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 4.126 -1.697 -0.518 0.00 0.00 +0.009 C ATOM 22 C LIG 1 4.100 -1.504 -2.061 0.00 0.00 +0.005 C ATOM 23 C LIG 1 5.567 -1.978 -2.073 0.00 0.00 +0.001 C ATOM 24 C LIG 1 5.256 -2.736 -0.766 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 C LIG 1 -2.549 2.393 -1.026 0.00 0.00 +0.228 C ATOM 26 O LIG 1 -3.373 1.583 -1.453 0.00 0.00 -0.283 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.949 3.833 -1.067 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -2.026 4.872 -1.243 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -2.462 6.199 -1.299 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -3.820 6.497 -1.194 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.748 5.470 -1.036 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -4.316 4.143 -0.978 0.00 0.00 +0.012 A ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 33 ATOM 33 C LIG 1 -1.227 -0.454 -1.136 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -1.736 -1.506 -0.129 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.964 -2.842 -0.867 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -2.967 -3.726 -0.137 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -4.358 -3.068 -0.088 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -5.173 -3.647 1.069 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -4.281 -1.532 -0.011 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.990 -1.055 0.647 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 8