REMARK Name = BDB010644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.262 0.040 1.250 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.171 0.365 0.469 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.212 1.642 0.815 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.555 1.921 1.938 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.449 3.047 2.661 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.472 3.885 2.183 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.246 3.729 1.080 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.109 2.596 0.353 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.454 0.930 2.193 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.679 -1.615 -0.190 0.00 0.00 +0.040 C ATOM 11 C LIG 1 4.357 -1.884 0.525 0.00 0.00 +0.140 C ATOM 12 C LIG 1 3.294 -0.765 0.273 0.00 0.00 +0.135 C ATOM 13 N LIG 1 2.008 -1.074 1.002 0.00 0.00 -0.289 N ATOM 14 C LIG 1 2.241 -1.911 2.209 0.00 0.00 +0.136 C ATOM 15 C LIG 1 3.625 -1.661 2.811 0.00 0.00 +0.179 C ATOM 16 O LIG 1 4.689 -2.037 1.925 0.00 0.00 -0.373 OA BRANCH 12 17 ATOM 17 C LIG 1 2.980 -0.541 -1.204 0.00 0.00 -0.025 A ATOM 18 C LIG 1 3.051 0.755 -1.742 0.00 0.00 +0.005 A ATOM 19 C LIG 1 2.727 0.992 -3.079 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.325 -0.063 -3.895 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.248 -1.354 -3.377 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.573 -1.593 -2.041 0.00 0.00 +0.005 A ENDBRANCH 12 17 ENDBRANCH 1 13 BRANCH 6 23 ATOM 23 C LIG 1 -0.676 5.155 2.917 0.00 0.00 +0.220 A ATOM 24 N LIG 1 -1.570 6.044 2.452 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -2.143 5.962 1.630 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -1.552 7.089 3.290 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -2.231 8.097 3.189 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -0.639 6.834 4.282 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -0.081 5.545 3.997 0.00 0.00 -0.051 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -1.871 2.519 -0.882 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -1.245 2.443 -2.135 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -2.013 2.371 -3.293 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -1.257 2.246 -4.829 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -3.392 2.394 -3.175 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -4.039 2.486 -1.989 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -3.265 2.558 -0.878 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.470 -0.526 -0.483 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.880 -0.994 -0.067 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.852 -1.965 1.133 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -1.828 -3.426 0.694 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.071 -3.802 -0.135 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.139 -4.471 0.731 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.671 -2.596 -0.878 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.588 -1.608 -1.292 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 6