REMARK Name = BDB020014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.428 -0.974 -0.287 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.600 -1.712 -0.083 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.831 -1.248 -0.568 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.867 -0.035 -1.275 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.698 0.708 -1.508 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.478 0.220 -1.016 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.064 -2.013 -0.338 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -4.788 -1.927 0.875 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -4.327 -1.052 2.010 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -5.957 -2.690 1.034 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -6.403 -3.513 0.007 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -7.522 -4.230 0.176 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -5.708 -3.604 -1.189 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -4.542 -2.857 -1.360 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.824 -0.563 0.552 0.00 0.00 -0.297 N ATOM 16 H LIG 1 1.582 0.420 0.565 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.846 -1.494 0.282 0.00 0.00 +0.245 C ATOM 18 O LIG 1 0.984 -2.689 0.509 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 3.047 -0.952 1.273 0.00 0.00 +0.208 C BRANCH 19 26 ATOM 20 C LIG 1 7.365 -0.183 -1.252 0.00 0.00 +0.047 C ATOM 21 C LIG 1 6.245 0.338 -0.405 0.00 0.00 -0.015 A ATOM 22 C LIG 1 6.236 1.674 -0.003 0.00 0.00 +0.126 A ATOM 23 F LIG 1 7.222 2.495 -0.393 0.00 0.00 -0.205 F ATOM 24 C LIG 1 5.217 2.180 0.796 0.00 0.00 +0.039 A ATOM 25 C LIG 1 4.185 1.341 1.218 0.00 0.00 +0.008 A ATOM 26 C LIG 1 4.172 -0.015 0.847 0.00 0.00 -0.018 A ATOM 27 C LIG 1 5.210 -0.502 0.029 0.00 0.00 +0.012 A ENDBRANCH 19 26 BRANCH 19 28 ATOM 28 C LIG 1 2.871 -1.041 2.813 0.00 0.00 +0.412 C ATOM 29 F LIG 1 4.038 -1.335 3.434 0.00 0.00 -0.168 F ATOM 30 F LIG 1 2.419 0.130 3.330 0.00 0.00 -0.168 F ATOM 31 F LIG 1 1.982 -1.996 3.171 0.00 0.00 -0.168 F ENDBRANCH 19 28 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 32 ATOM 32 C LIG 1 -1.762 2.037 -2.230 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -1.676 3.135 -1.290 0.00 0.00 -0.295 N ATOM 34 C LIG 1 -0.510 3.708 -0.823 0.00 0.00 +0.296 A ATOM 35 N LIG 1 0.706 3.575 -1.213 0.00 0.00 -0.250 NA ATOM 36 H LIG 1 0.748 2.971 -2.031 0.00 0.00 +0.191 HD ATOM 37 O LIG 1 -0.779 4.553 0.248 0.00 0.00 -0.431 OA ATOM 38 C LIG 1 -2.166 4.422 0.368 0.00 0.00 +0.217 A ATOM 39 C LIG 1 -2.705 3.592 -0.515 0.00 0.00 +0.129 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 7