REMARK Name = BDB011014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.378 1.519 1.423 0.00 0.00 -0.251 N ATOM 2 C LIG 1 0.203 1.182 0.201 0.00 0.00 +0.267 A ATOM 3 O LIG 1 -0.334 0.555 -0.712 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.575 1.685 -0.037 0.00 0.00 +0.066 A ATOM 5 C LIG 1 2.142 2.541 0.908 0.00 0.00 +0.090 A ATOM 6 C LIG 1 3.438 3.033 0.693 0.00 0.00 +0.081 A ATOM 7 C LIG 1 4.140 2.651 -0.469 0.00 0.00 +0.019 A ATOM 8 C LIG 1 3.573 1.787 -1.418 0.00 0.00 -0.032 A ATOM 9 N LIG 1 1.438 2.918 2.054 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 2.276 1.313 -1.193 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.266 2.410 2.254 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -3.576 -0.490 1.548 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -2.276 -0.062 1.210 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -1.680 1.054 1.806 0.00 0.00 +0.145 A ATOM 15 N LIG 1 -2.324 1.727 2.788 0.00 0.00 -0.195 NA ATOM 16 C LIG 1 -3.568 1.332 3.125 0.00 0.00 +0.219 A ATOM 17 C LIG 1 -4.220 0.264 2.538 0.00 0.00 +0.072 A BRANCH 12 18 ATOM 18 C LIG 1 -4.293 -1.741 0.841 0.00 0.00 +0.056 C ATOM 19 C LIG 1 -4.941 -2.791 1.815 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -4.359 -3.938 0.968 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -5.319 -4.663 0.039 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.405 -2.919 0.313 0.00 0.00 +0.022 C BRANCH 18 25 ATOM 23 C LIG 1 -3.748 -0.147 -1.943 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -5.028 -0.534 -1.416 0.00 0.00 -0.320 N ATOM 25 C LIG 1 -5.310 -1.199 -0.253 0.00 0.00 +0.144 A ATOM 26 N LIG 1 -6.619 -1.305 -0.135 0.00 0.00 -0.134 NA ATOM 27 N LIG 1 -7.197 -0.727 -1.238 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -6.231 -0.266 -1.996 0.00 0.00 +0.224 A ENDBRANCH 18 25 ENDBRANCH 12 18 BRANCH 16 29 ATOM 29 O LIG 1 -4.261 2.006 4.105 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.534 3.103 4.632 0.00 0.00 +0.445 C ATOM 31 F LIG 1 -4.329 3.673 5.580 0.00 0.00 -0.204 F ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 1 14 BRANCH 6 32 ATOM 32 C LIG 1 4.076 3.962 1.694 0.00 0.00 +0.419 C ATOM 33 F LIG 1 4.211 3.414 2.933 0.00 0.00 -0.166 F ATOM 34 F LIG 1 5.341 4.334 1.331 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.397 5.132 1.855 0.00 0.00 -0.166 F ENDBRANCH 6 32 BRANCH 8 36 ATOM 36 C LIG 1 4.340 1.387 -2.662 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 5.224 0.226 -2.542 0.00 0.00 -0.295 NA ATOM 38 C LIG 1 6.334 0.379 -1.603 0.00 0.00 +0.121 C ATOM 39 C LIG 1 7.431 -0.673 -1.845 0.00 0.00 +0.180 C ATOM 40 F LIG 1 8.018 -0.943 -0.641 0.00 0.00 -0.244 F ATOM 41 C LIG 1 6.889 -1.983 -2.413 0.00 0.00 +0.039 C ATOM 42 C LIG 1 5.453 -2.206 -1.954 0.00 0.00 +0.018 C ATOM 43 C LIG 1 4.531 -1.058 -2.399 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 8