REMARK Name = BDB010922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.888 0.996 -2.223 0.00 0.00 -0.196 N ATOM 2 C LIG 1 0.074 0.910 -1.082 0.00 0.00 +0.280 A ATOM 3 O LIG 1 0.443 0.683 0.071 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 -1.374 1.144 -1.283 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.854 1.502 -2.537 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -3.224 1.732 -2.749 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -4.102 1.589 -1.659 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.634 1.226 -0.386 0.00 0.00 -0.032 A ATOM 9 C LIG 1 -0.860 1.626 -3.600 0.00 0.00 +0.142 A ATOM 10 C LIG 1 -2.264 1.008 -0.207 0.00 0.00 +0.019 A ATOM 11 N LIG 1 0.403 1.391 -3.453 0.00 0.00 -0.171 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.343 -0.167 -1.115 0.00 0.00 -0.032 A ATOM 13 C LIG 1 2.948 0.071 -1.161 0.00 0.00 +0.032 A ATOM 14 C LIG 1 2.304 0.731 -2.221 0.00 0.00 +0.070 A ATOM 15 C LIG 1 3.100 1.125 -3.307 0.00 0.00 +0.028 A ATOM 16 C LIG 1 4.478 0.909 -3.308 0.00 0.00 +0.002 A ATOM 17 C LIG 1 5.086 0.282 -2.222 0.00 0.00 +0.005 A BRANCH 12 21 ATOM 18 C LIG 1 6.255 -3.037 2.187 0.00 0.00 +0.007 C ATOM 19 C LIG 1 5.415 -2.913 0.926 0.00 0.00 -0.012 C ATOM 20 C LIG 1 6.008 -2.087 -0.232 0.00 0.00 +0.022 C ATOM 21 C LIG 1 5.059 -0.890 0.132 0.00 0.00 +0.056 C ATOM 22 C LIG 1 4.236 -1.920 0.979 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 5.767 0.213 1.032 0.00 0.00 +0.144 A ATOM 24 N LIG 1 5.176 1.230 1.734 0.00 0.00 -0.320 N ATOM 25 C LIG 1 3.781 1.559 1.830 0.00 0.00 +0.151 C ATOM 26 C LIG 1 6.192 1.913 2.331 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.339 1.359 2.018 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.073 0.294 1.191 0.00 0.00 -0.134 NA ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 1 14 BRANCH 6 29 ATOM 29 C LIG 1 -3.763 2.117 -4.101 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.226 3.283 -4.554 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -5.112 2.295 -4.126 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.492 1.182 -5.050 0.00 0.00 -0.166 F ENDBRANCH 6 29 BRANCH 8 33 ATOM 33 C LIG 1 -4.601 1.074 0.771 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.609 0.031 0.532 0.00 0.00 -0.294 NA ATOM 35 C LIG 1 -6.684 0.068 1.551 0.00 0.00 +0.116 C ATOM 36 C LIG 1 -6.502 -0.974 2.676 0.00 0.00 +0.129 C ATOM 37 C LIG 1 -7.626 -0.884 3.699 0.00 0.00 +0.039 C ATOM 38 O LIG 1 -6.480 -2.322 2.177 0.00 0.00 -0.374 OA ATOM 39 C LIG 1 -6.003 -2.422 0.829 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -4.996 -1.318 0.476 0.00 0.00 +0.113 C ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 6