REMARK Name = BDB010215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.001 0.385 0.479 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.818 0.182 -0.207 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.045 -0.489 0.634 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.688 -0.641 1.801 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.240 -1.270 2.897 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.988 -1.761 2.730 0.00 0.00 +0.203 A ATOM 7 N LIG 1 1.780 -1.671 1.635 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.337 -1.009 0.548 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.929 -0.088 1.697 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.585 -2.491 3.871 0.00 0.00 +0.220 A ATOM 11 N LIG 1 2.820 -3.005 3.740 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.412 -2.957 2.929 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.118 -3.604 4.899 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.160 -4.184 5.157 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 2.053 -3.454 5.752 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 1.060 -2.712 5.032 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 18 ATOM 17 C LIG 1 -4.391 0.230 -0.011 0.00 0.00 +0.102 C ATOM 18 N LIG 1 -3.077 0.962 -0.128 0.00 0.00 -0.293 N ATOM 19 C LIG 1 -3.276 2.394 0.231 0.00 0.00 +0.136 C ATOM 20 C LIG 1 -3.963 2.554 1.597 0.00 0.00 +0.179 C ATOM 21 O LIG 1 -5.223 1.868 1.627 0.00 0.00 -0.376 OA ATOM 22 C LIG 1 -5.025 0.462 1.385 0.00 0.00 +0.182 C BRANCH 17 23 ATOM 23 C LIG 1 -4.253 -1.264 -0.380 0.00 0.00 +0.027 C BRANCH 23 25 ATOM 24 C LIG 1 -5.113 -3.291 -1.592 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -5.420 -1.838 -1.213 0.00 0.00 -0.015 C ATOM 26 C LIG 1 -6.771 -1.770 -0.504 0.00 0.00 +0.007 C ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 18 BRANCH 8 27 ATOM 27 N LIG 1 2.130 -0.879 -0.578 0.00 0.00 -0.324 N ATOM 28 H LIG 1 1.967 0.001 -1.053 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 3.552 -1.241 -0.600 0.00 0.00 +0.072 C ATOM 30 C LIG 1 3.749 -2.753 -0.494 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 4.399 -0.492 0.440 0.00 0.00 +0.009 C ATOM 32 C LIG 1 4.389 1.063 0.371 0.00 0.00 +0.005 C ATOM 33 C LIG 1 5.666 0.985 -0.483 0.00 0.00 +0.001 C ATOM 34 C LIG 1 5.923 -0.400 0.139 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 -0.613 0.489 -1.616 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 0.361 1.622 -1.871 0.00 0.00 -0.028 A ATOM 37 C LIG 1 0.572 2.673 -0.967 0.00 0.00 +0.006 A ATOM 38 C LIG 1 1.488 3.689 -1.254 0.00 0.00 +0.013 A ATOM 39 C LIG 1 2.202 3.691 -2.460 0.00 0.00 +0.055 A ATOM 40 C LIG 1 1.983 2.651 -3.373 0.00 0.00 +0.013 A ATOM 41 C LIG 1 1.066 1.636 -3.086 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 3.218 4.769 -2.752 0.00 0.00 +0.417 C ATOM 43 F LIG 1 2.925 5.957 -2.155 0.00 0.00 -0.166 F ATOM 44 F LIG 1 4.464 4.428 -2.323 0.00 0.00 -0.166 F ATOM 45 F LIG 1 3.340 5.040 -4.081 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 10