REMARK Name = BDB020542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.578 -1.856 -0.053 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.806 -1.170 -0.277 0.00 0.00 +0.010 A ATOM 3 C LIG 1 2.976 -1.914 -0.511 0.00 0.00 +0.072 A ATOM 4 N LIG 1 4.168 -1.345 -0.743 0.00 0.00 -0.245 NA ATOM 5 C LIG 1 4.285 0.015 -0.720 0.00 0.00 +0.100 A ATOM 6 C LIG 1 3.196 0.852 -0.518 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.910 -3.300 -0.504 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.718 -3.980 -0.260 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.953 0.234 -0.293 0.00 0.00 +0.022 A ATOM 10 C LIG 1 0.554 -3.259 -0.030 0.00 0.00 +0.011 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -4.144 0.836 -1.531 0.00 0.00 +0.041 C ATOM 12 C LIG 1 -4.065 -0.224 -0.434 0.00 0.00 +0.171 C ATOM 13 N LIG 1 -2.707 -0.383 0.064 0.00 0.00 -0.318 N ATOM 14 C LIG 1 -1.833 -1.260 -0.535 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -0.664 -1.141 0.182 0.00 0.00 +0.094 A ATOM 16 N LIG 1 -0.823 -0.228 1.192 0.00 0.00 -0.232 NA ATOM 17 C LIG 1 -2.266 -2.055 -1.700 0.00 0.00 +0.163 C ATOM 18 N LIG 1 -3.655 -2.446 -1.495 0.00 0.00 -0.297 N ATOM 19 C LIG 1 -4.114 -3.644 -2.177 0.00 0.00 +0.132 C ATOM 20 C LIG 1 -2.076 0.188 1.144 0.00 0.00 +0.115 A ATOM 21 C LIG 1 -4.594 -1.550 -0.988 0.00 0.00 +0.238 C ATOM 22 O LIG 1 -5.807 -1.769 -1.014 0.00 0.00 -0.273 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.670 1.112 2.172 0.00 0.00 +0.060 C ATOM 24 C LIG 1 -3.672 0.405 3.096 0.00 0.00 +0.039 C ATOM 25 C LIG 1 -4.707 1.379 3.651 0.00 0.00 +0.160 C ATOM 26 O LIG 1 -4.102 2.638 3.920 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 -3.680 3.330 2.743 0.00 0.00 +0.160 C ATOM 28 C LIG 1 -3.250 2.404 1.607 0.00 0.00 +0.039 C ENDBRANCH 20 23 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 5.663 0.484 -0.927 0.00 0.00 +0.111 A ATOM 30 N LIG 1 6.146 1.617 -0.390 0.00 0.00 -0.170 NA ATOM 31 N LIG 1 7.427 1.665 -0.786 0.00 0.00 -0.274 N ATOM 32 C LIG 1 8.248 2.781 -0.384 0.00 0.00 +0.172 C ATOM 33 C LIG 1 7.803 0.607 -1.554 0.00 0.00 +0.108 A ATOM 34 C LIG 1 6.685 -0.186 -1.659 0.00 0.00 +0.051 A ENDBRANCH 5 29 BRANCH 6 35 ATOM 35 C LIG 1 3.274 2.350 -0.544 0.00 0.00 +0.374 C ATOM 36 F LIG 1 3.924 2.861 -1.626 0.00 0.00 -0.204 F ATOM 37 F LIG 1 3.827 2.905 0.568 0.00 0.00 -0.204 F ENDBRANCH 6 35 TORSDOF 4