REMARK Name = BDB005763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.767 0.298 1.342 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.995 1.650 1.136 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.712 2.197 1.122 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.517 3.554 0.878 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.667 4.285 0.662 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.928 3.779 0.683 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 0.237 1.246 1.372 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -3.121 2.457 0.932 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.411 0.123 1.555 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 0.131 -1.095 1.845 0.00 0.00 -0.293 N ATOM 11 C LIG 1 1.563 -1.266 1.435 0.00 0.00 +0.108 C ATOM 12 C LIG 1 2.109 -2.566 2.071 0.00 0.00 +0.156 C ATOM 13 C LIG 1 3.438 -3.022 1.446 0.00 0.00 +0.144 C ATOM 14 N LIG 1 4.054 -2.037 0.561 0.00 0.00 -0.265 N ATOM 15 C LIG 1 3.214 -1.341 -0.414 0.00 0.00 +0.113 C ATOM 16 C LIG 1 5.436 -2.045 0.424 0.00 0.00 +0.403 C ATOM 17 O LIG 1 6.190 -2.750 1.083 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 2.234 -2.428 3.501 0.00 0.00 -0.372 OA ATOM 19 C LIG 1 1.210 -1.587 4.064 0.00 0.00 +0.179 C ATOM 20 C LIG 1 1.727 -1.363 -0.077 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -0.096 -1.565 3.246 0.00 0.00 +0.136 C BRANCH 16 22 ATOM 22 O LIG 1 5.859 -1.182 -0.536 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 7.278 -1.149 -0.703 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 7.601 -0.140 -1.777 0.00 0.00 -0.010 A ATOM 25 C LIG 1 8.187 -0.539 -2.986 0.00 0.00 +0.007 A ATOM 26 C LIG 1 8.487 0.403 -3.972 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.203 1.751 -3.760 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.617 2.159 -2.563 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.317 1.219 -1.576 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 9 10 BRANCH 5 30 ATOM 30 C LIG 1 -1.580 5.729 0.390 0.00 0.00 +0.201 A ATOM 31 N LIG 1 -2.706 6.427 0.193 0.00 0.00 -0.270 N ATOM 32 H LIG 1 -3.648 6.074 0.211 0.00 0.00 +0.174 HD ATOM 33 C LIG 1 -2.341 7.697 -0.028 0.00 0.00 +0.440 A ATOM 34 O LIG 1 -3.092 8.633 -0.247 0.00 0.00 -0.221 OA ATOM 35 O LIG 1 -0.970 7.770 0.034 0.00 0.00 -0.295 OA ATOM 36 N LIG 1 -0.505 6.442 0.313 0.00 0.00 -0.053 NA ENDBRANCH 5 30 BRANCH 8 37 ATOM 37 C LIG 1 -4.506 2.026 0.989 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -5.134 1.707 2.201 0.00 0.00 +0.033 A ATOM 39 C LIG 1 -6.469 1.313 2.207 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 -7.246 0.897 3.679 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -7.149 1.257 1.001 0.00 0.00 +0.130 A ATOM 42 N LIG 1 -6.587 1.571 -0.190 0.00 0.00 -0.261 NA ATOM 43 C LIG 1 -5.289 1.962 -0.163 0.00 0.00 +0.120 A ENDBRANCH 8 37 BRANCH 1 44 ATOM 44 C LIG 1 -2.744 -0.775 1.262 0.00 0.00 +0.128 C BRANCH 44 49 ATOM 45 C LIG 1 -4.324 -2.993 -3.892 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -4.002 -2.214 -2.619 0.00 0.00 -0.014 C ATOM 47 C LIG 1 -4.653 -2.857 -1.395 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -4.427 -2.035 -0.122 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -3.181 -1.131 -0.171 0.00 0.00 +0.009 C ATOM 50 C LIG 1 -2.065 -1.804 -0.978 0.00 0.00 +0.005 C ATOM 51 C LIG 1 -2.483 -2.091 -2.425 0.00 0.00 +0.003 C ENDBRANCH 44 49 ENDBRANCH 1 44 TORSDOF 8