REMARK Name = BDB040159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.349 -0.220 -1.293 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.828 0.182 -1.931 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.018 0.695 -3.019 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.936 -0.119 -1.016 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.288 0.106 -1.202 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.161 -0.262 -0.172 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.637 -0.832 1.014 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.257 -1.056 1.188 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -1.416 -0.685 0.144 0.00 0.00 -0.009 A ATOM 10 C LIG 1 0.070 -0.789 0.020 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.114 -0.479 -1.502 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.773 -0.560 -1.052 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.671 -0.117 -1.808 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.932 0.425 -3.067 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.238 0.529 -3.547 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.309 0.087 -2.774 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.346 -0.986 -0.577 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.539 -1.643 -1.322 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.496 -2.803 -0.466 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.205 -2.398 0.051 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.726 0.139 0.401 0.00 0.00 +0.248 C ATOM 22 F LIG 1 4.615 0.420 1.153 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 8.502 1.572 0.345 0.00 0.00 +0.151 C ATOM 24 N LIG 1 8.088 0.545 1.264 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.879 -0.105 1.317 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.909 -0.938 2.341 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 8.143 -0.852 2.938 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 8.839 0.042 2.281 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -1.741 -1.629 2.479 0.00 0.00 +0.372 C ATOM 30 F LIG 1 -2.526 -2.631 2.962 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -0.492 -2.163 2.367 0.00 0.00 -0.204 F ENDBRANCH 8 29 BRANCH 6 32 ATOM 32 C LIG 1 -5.650 -0.030 -0.303 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 N LIG 1 -6.059 1.090 0.544 0.00 0.00 -0.307 NA ATOM 34 H LIG 1 -5.575 1.930 0.227 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -7.519 1.238 0.614 0.00 0.00 +0.017 C ATOM 36 C LIG 1 -7.812 2.229 1.780 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -8.893 1.239 2.263 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -8.117 0.128 1.524 0.00 0.00 +0.022 C ATOM 39 C LIG 1 -8.199 1.562 -0.704 0.00 0.00 +0.027 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8