REMARK Name = BDB054750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.115 2.062 0.730 0.00 0.00 +0.139 A ATOM 2 C LIG 1 -0.239 0.686 0.953 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.324 0.029 0.405 0.00 0.00 +0.152 A ATOM 4 O LIG 1 -1.607 -1.313 0.525 0.00 0.00 -0.458 OA ATOM 5 C LIG 1 -2.844 -1.520 -0.081 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -3.305 -0.288 -0.843 0.00 0.00 +0.117 C ATOM 7 C LIG 1 -3.234 -0.483 -2.361 0.00 0.00 +0.033 C ATOM 8 C LIG 1 -4.742 -0.048 -0.389 0.00 0.00 +0.169 C ATOM 9 O LIG 1 -5.179 1.065 -0.090 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 -5.671 -1.249 -0.428 0.00 0.00 +0.192 C ATOM 11 C LIG 1 -4.966 -2.588 -0.350 0.00 0.00 +0.177 C ATOM 12 O LIG 1 -5.527 -3.641 -0.645 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -3.568 -2.622 0.129 0.00 0.00 +0.090 C ATOM 14 C LIG 1 -2.275 0.698 -0.373 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -2.123 2.045 -0.637 0.00 0.00 +0.128 A ATOM 16 C LIG 1 -1.044 2.737 -0.084 0.00 0.00 +0.092 A ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.711 -0.051 1.795 0.00 0.00 +0.251 C ATOM 18 N LIG 1 1.905 -0.449 1.254 0.00 0.00 -0.307 N ATOM 19 H LIG 1 2.491 -0.985 1.884 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 0.415 -0.305 2.958 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 2.337 -0.285 -0.117 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 3.776 -0.731 -0.298 0.00 0.00 -0.020 A ATOM 23 C LIG 1 4.855 0.127 0.104 0.00 0.00 -0.012 A ATOM 24 C LIG 1 6.199 -0.294 -0.088 0.00 0.00 +0.001 A ATOM 25 C LIG 1 7.256 0.571 0.302 0.00 0.00 +0.049 A ATOM 26 C LIG 1 7.005 1.819 0.875 0.00 0.00 +0.020 A ATOM 27 C LIG 1 5.699 2.231 1.080 0.00 0.00 +0.002 A ATOM 28 CL LIG 1 8.927 0.145 0.094 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 6.424 -1.562 -0.662 0.00 0.00 +0.010 A ATOM 30 C LIG 1 5.375 -2.402 -1.026 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.646 1.397 0.702 0.00 0.00 +0.009 A ATOM 32 C LIG 1 4.048 -2.008 -0.842 0.00 0.00 -0.045 A ATOM 33 C LIG 1 2.956 -2.962 -1.250 0.00 0.00 +0.044 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 17 BRANCH 10 34 ATOM 34 C LIG 1 -6.715 -1.154 0.659 0.00 0.00 +0.148 C ATOM 35 O LIG 1 -6.479 -1.516 1.813 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 -8.051 -0.569 0.281 0.00 0.00 +0.087 C ENDBRANCH 10 34 BRANCH 1 38 ATOM 37 C LIG 1 0.587 3.744 2.162 0.00 0.00 +0.277 C ATOM 38 O LIG 1 0.973 2.726 1.236 0.00 0.00 -0.494 OA ENDBRANCH 1 38 BRANCH 15 39 ATOM 39 O LIG 1 -3.009 2.659 -1.464 0.00 0.00 -0.506 OA ATOM 40 H LIG 1 -2.924 3.624 -1.363 0.00 0.00 +0.292 HD ENDBRANCH 15 39 TORSDOF 6