REMARK Name = BDB047236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 0.623 -1.055 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.006 -0.938 -0.992 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.037 -1.677 -1.896 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.426 -1.038 -1.956 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.699 -0.053 -0.835 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.675 0.988 -0.723 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -2.890 2.208 -0.075 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -2.046 3.093 0.032 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.471 -1.206 -1.458 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.558 -0.679 -0.749 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.534 -0.360 0.683 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.548 0.714 1.051 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.951 0.330 0.578 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.913 0.096 -0.931 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.889 -0.971 -1.291 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.668 -1.852 -2.496 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.813 1.426 0.891 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 6.144 1.194 1.093 0.00 0.00 +0.121 A ATOM 19 C LIG 1 6.812 -0.018 0.922 0.00 0.00 +0.045 A ATOM 20 C LIG 1 8.188 -0.104 1.165 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.901 1.020 1.577 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.241 2.234 1.744 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.869 2.318 1.501 0.00 0.00 +0.045 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 24 ATOM 24 C LIG 1 -4.188 2.473 0.566 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -5.012 3.532 0.172 0.00 0.00 +0.070 A ATOM 26 C LIG 1 -6.200 3.743 0.889 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.506 2.905 1.950 0.00 0.00 +0.111 A ATOM 28 N LIG 1 -5.710 1.892 2.354 0.00 0.00 -0.262 NA ATOM 29 C LIG 1 -4.558 1.712 1.667 0.00 0.00 +0.124 A BRANCH 25 30 ATOM 30 C LIG 1 -4.635 4.442 -0.962 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -4.160 3.780 -2.050 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -5.707 5.153 -1.425 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.707 5.372 -0.623 0.00 0.00 -0.166 F ENDBRANCH 25 30 ENDBRANCH 7 24 BRANCH 1 34 ATOM 34 C LIG 1 -0.714 1.405 -2.282 0.00 0.00 +0.027 C BRANCH 34 36 ATOM 35 C LIG 1 -2.565 1.969 -3.948 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -1.303 1.168 -3.672 0.00 0.00 -0.001 C ENDBRANCH 34 36 ENDBRANCH 1 34 BRANCH 2 37 ATOM 37 O LIG 1 -1.282 -1.315 0.378 0.00 0.00 -0.475 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.997 -2.541 0.901 0.00 0.00 +0.122 A ATOM 39 C LIG 1 -1.313 -2.661 2.258 0.00 0.00 +0.046 A ATOM 40 C LIG 1 -1.070 -3.849 2.952 0.00 0.00 +0.016 A ATOM 41 C LIG 1 -0.495 -4.945 2.298 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -0.190 -4.826 0.935 0.00 0.00 +0.016 A ATOM 43 C LIG 1 -0.436 -3.633 0.243 0.00 0.00 +0.046 A BRANCH 41 44 ATOM 44 C LIG 1 -0.248 -6.241 3.031 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -0.032 -6.068 4.365 0.00 0.00 -0.166 F ATOM 46 F LIG 1 0.838 -6.918 2.564 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.298 -7.101 2.930 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10