REMARK Name = BDB010498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.871 -0.934 -0.563 0.00 0.00 +0.165 A ATOM 2 N LIG 1 0.752 -0.505 0.142 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.284 -1.391 -0.118 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.247 -2.237 -1.079 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.421 -3.240 -1.663 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.661 -3.361 -1.198 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.267 -2.612 -0.245 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.594 -1.593 0.330 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.548 -1.952 -1.340 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.626 -0.653 -0.378 0.00 0.00 -0.006 A ATOM 11 C LIG 1 4.344 -1.214 -0.407 0.00 0.00 +0.156 A ATOM 12 F LIG 1 4.204 -2.546 -0.329 0.00 0.00 -0.203 F ATOM 13 C LIG 1 3.227 -0.381 -0.477 0.00 0.00 +0.142 A ATOM 14 N LIG 1 3.321 0.972 -0.510 0.00 0.00 -0.249 NA ATOM 15 C LIG 1 4.566 1.497 -0.491 0.00 0.00 +0.112 A ATOM 16 C LIG 1 5.728 0.741 -0.428 0.00 0.00 +0.026 A BRANCH 10 18 ATOM 17 C LIG 1 7.685 -1.433 -1.589 0.00 0.00 +0.012 C ATOM 18 C LIG 1 6.849 -1.546 -0.313 0.00 0.00 +0.016 C ATOM 19 C LIG 1 7.702 -1.249 0.924 0.00 0.00 +0.012 C ENDBRANCH 10 18 ENDBRANCH 1 13 BRANCH 6 20 ATOM 20 C LIG 1 -2.493 -4.439 -1.777 0.00 0.00 +0.220 A ATOM 21 N LIG 1 -3.725 -4.651 -1.285 0.00 0.00 -0.269 N ATOM 22 H LIG 1 -4.171 -4.150 -0.537 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -4.259 -5.660 -1.984 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -5.373 -6.130 -1.823 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -3.340 -6.077 -2.913 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -2.185 -5.245 -2.740 0.00 0.00 -0.051 NA ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 N LIG 1 -2.195 -0.853 1.330 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -1.718 -0.002 1.577 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.649 -0.742 1.491 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -4.263 -2.027 2.035 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -4.346 -0.166 0.253 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -5.813 0.327 0.425 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -6.027 -0.030 -1.061 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -4.894 -1.062 -0.899 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 0.697 0.611 1.075 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -0.157 1.803 0.581 0.00 0.00 +0.009 C ATOM 37 C LIG 1 0.543 2.609 -0.527 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -0.135 3.962 -0.718 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.025 4.845 0.533 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -1.133 5.840 0.631 0.00 0.00 +0.007 C ATOM 41 C LIG 1 0.172 4.017 1.823 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.597 2.701 1.759 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8