REMARK Name = BDB021600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.689 -1.482 -0.664 0.00 0.00 +0.040 A ATOM 2 C LIG 1 3.777 -1.064 -1.634 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.478 -0.644 -1.290 0.00 0.00 +0.133 A ATOM 4 O LIG 1 1.785 -0.268 -2.404 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 0.463 0.230 -2.275 0.00 0.00 +0.248 C ATOM 6 C LIG 1 -0.426 -0.725 -1.501 0.00 0.00 +0.149 C ATOM 7 N LIG 1 -0.411 -0.371 -0.094 0.00 0.00 -0.292 N ATOM 8 C LIG 1 0.765 -0.262 0.640 0.00 0.00 +0.250 C ATOM 9 O LIG 1 0.764 0.123 1.811 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.082 -0.669 0.056 0.00 0.00 +0.078 A ATOM 11 C LIG 1 3.018 -1.120 1.021 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.305 -1.532 0.671 0.00 0.00 +0.014 A ENDROOT BRANCH 1 14 ATOM 13 O LIG 1 6.099 -2.812 -1.939 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 6.032 -1.932 -1.084 0.00 0.00 +0.247 C ATOM 15 N LIG 1 7.153 -1.356 -0.489 0.00 0.00 -0.287 N ATOM 16 C LIG 1 7.157 0.030 0.027 0.00 0.00 +0.216 C ATOM 17 C LIG 1 8.378 0.346 0.903 0.00 0.00 +0.373 C ATOM 18 F LIG 1 8.266 -0.247 2.117 0.00 0.00 -0.174 F ATOM 19 F LIG 1 8.460 1.681 1.120 0.00 0.00 -0.174 F ATOM 20 O LIG 1 9.608 -0.068 0.315 0.00 0.00 -0.317 OA ATOM 21 C LIG 1 9.572 -1.471 0.034 0.00 0.00 +0.185 C ATOM 22 C LIG 1 8.460 -1.816 -0.961 0.00 0.00 +0.136 C ENDBRANCH 1 14 BRANCH 7 23 ATOM 23 C LIG 1 -1.675 0.080 0.513 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -2.155 1.456 -0.003 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -1.132 2.443 0.192 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -1.482 3.303 -0.094 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.443 1.905 0.725 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.599 1.014 0.524 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -5.627 1.290 1.551 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -6.919 0.529 1.343 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -7.252 -0.003 0.086 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -8.467 -0.677 -0.088 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -9.362 -0.801 0.975 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -9.045 -0.258 2.218 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.270 0.097 -1.053 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -7.832 0.406 2.402 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.195 1.166 -0.813 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 7 23 TORSDOF 6