REMARK Name = BDB052017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.643 0.931 -1.236 0.00 0.00 +0.117 A ATOM 2 S LIG 1 1.407 2.573 -0.791 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -0.156 2.187 -0.176 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -0.403 0.836 -0.383 0.00 0.00 +0.086 A ATOM 5 N LIG 1 0.629 0.129 -0.984 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.946 3.232 0.478 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -1.357 3.079 1.808 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.130 4.061 2.441 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.504 5.213 1.750 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.096 5.369 0.422 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.324 4.390 -0.211 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -3.254 6.245 2.234 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.669 6.182 3.588 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.461 5.111 3.807 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -2.608 6.140 4.421 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -4.382 7.295 3.872 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -1.622 0.135 0.004 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.893 0.647 -0.295 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -4.043 -0.044 0.095 0.00 0.00 +0.014 A ATOM 20 C LIG 1 -3.924 -1.266 0.766 0.00 0.00 +0.037 A ATOM 21 C LIG 1 -2.664 -1.783 1.075 0.00 0.00 +0.014 A ATOM 22 C LIG 1 -1.517 -1.089 0.681 0.00 0.00 +0.011 A BRANCH 20 23 ATOM 23 C LIG 1 -5.130 -1.995 1.216 0.00 0.00 +0.247 C ATOM 24 N LIG 1 -6.096 -2.351 0.272 0.00 0.00 -0.298 N ATOM 25 C LIG 1 -5.836 -2.402 -1.163 0.00 0.00 +0.132 C ATOM 26 O LIG 1 -5.219 -2.225 2.420 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.391 -2.903 0.712 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.155 -1.949 1.633 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -7.250 -4.294 1.331 0.00 0.00 +0.028 C ENDBRANCH 24 27 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 30 ATOM 30 C LIG 1 2.926 0.501 -1.883 0.00 0.00 +0.291 C BRANCH 30 31 ATOM 31 O LIG 1 3.917 0.445 -0.856 0.00 0.00 -0.485 OA BRANCH 31 37 ATOM 32 C LIG 1 7.340 -1.069 -4.142 0.00 0.00 +0.047 C ATOM 33 C LIG 1 6.904 -0.740 -2.739 0.00 0.00 -0.005 A ATOM 34 C LIG 1 7.795 -0.887 -1.661 0.00 0.00 +0.124 A ATOM 35 C LIG 1 7.364 -0.573 -0.371 0.00 0.00 +0.049 A ATOM 36 C LIG 1 6.055 -0.129 -0.155 0.00 0.00 +0.049 A ATOM 37 C LIG 1 5.160 0.006 -1.215 0.00 0.00 +0.122 A ATOM 38 C LIG 1 5.588 -0.296 -2.506 0.00 0.00 +0.052 A BRANCH 34 39 ATOM 39 O LIG 1 9.049 -1.329 -1.989 0.00 0.00 -0.481 OA BRANCH 39 40 ATOM 40 C LIG 1 9.936 -1.688 -0.941 0.00 0.00 +0.349 C BRANCH 40 41 ATOM 41 C LIG 1 9.578 -2.956 -0.184 0.00 0.00 +0.343 C ATOM 42 O LIG 1 9.609 -3.095 1.029 0.00 0.00 -0.247 OA BRANCH 41 43 ATOM 43 O LIG 1 9.240 -3.988 -0.982 0.00 0.00 -0.478 OA ATOM 44 H LIG 1 9.015 -4.715 -0.366 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 31 37 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13