REMARK Name = BDB061127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.279 -0.212 0.809 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.129 -1.615 0.948 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.111 -2.127 1.351 0.00 0.00 +0.026 A ATOM 4 C LIG 1 1.183 -1.268 1.607 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.027 0.112 1.460 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.203 0.641 1.062 0.00 0.00 +0.042 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.235 -2.444 0.651 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.576 -3.443 1.676 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.956 -4.080 1.354 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.250 -4.266 -0.085 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.083 -5.440 -0.319 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.013 -4.296 -0.878 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.164 -3.005 -0.723 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -3.013 1.518 0.272 0.00 0.00 +0.250 C ATOM 15 N LIG 1 -2.566 0.230 0.435 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.216 -0.547 0.318 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -2.373 2.554 0.407 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -7.191 0.517 -2.457 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -6.465 1.171 -1.316 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.077 1.040 -1.133 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -4.145 0.165 -2.304 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -4.459 1.638 -0.022 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -5.209 2.406 0.883 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -6.575 2.594 0.689 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -7.189 1.930 -0.384 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -8.521 2.051 -0.528 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -7.341 3.244 1.669 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -8.249 3.548 1.321 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -6.848 3.977 2.172 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 2.130 0.986 1.714 0.00 0.00 -0.065 C ATOM 31 C LIG 1 3.053 1.730 1.911 0.00 0.00 -0.078 C BRANCH 31 32 ATOM 32 C LIG 1 4.177 2.640 2.129 0.00 0.00 +0.194 C BRANCH 32 33 ATOM 33 N LIG 1 5.199 2.389 1.141 0.00 0.00 -0.304 N ATOM 34 H LIG 1 5.199 1.490 0.684 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 6.295 3.209 1.039 0.00 0.00 +0.217 C ATOM 36 O LIG 1 6.445 4.210 1.734 0.00 0.00 -0.275 OA BRANCH 35 37 ATOM 37 C LIG 1 7.325 2.801 -0.012 0.00 0.00 +0.075 C ATOM 38 C LIG 1 6.729 2.878 -1.427 0.00 0.00 +0.015 C ATOM 39 C LIG 1 7.615 2.162 -2.442 0.00 0.00 +0.032 C ATOM 40 C LIG 1 7.795 0.678 -2.106 0.00 0.00 +0.115 C ATOM 41 C LIG 1 7.505 0.334 -0.643 0.00 0.00 +0.032 C ATOM 42 C LIG 1 7.962 1.436 0.307 0.00 0.00 +0.015 C BRANCH 40 43 ATOM 43 O LIG 1 6.944 -0.116 -2.932 0.00 0.00 -0.392 OA ATOM 44 H LIG 1 6.037 0.227 -2.855 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 30 TORSDOF 9