REMARK Name = BDB006654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.870 -0.589 0.090 0.00 0.00 -0.222 N ATOM 2 C LIG 1 1.512 -0.491 -0.021 0.00 0.00 +0.135 A ATOM 3 C LIG 1 0.329 -1.178 0.374 0.00 0.00 +0.270 C ATOM 4 N LIG 1 -0.747 -0.440 -0.215 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -0.232 0.723 -1.008 0.00 0.00 +0.146 C ATOM 6 O LIG 1 0.277 -2.193 1.047 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 1.220 0.572 -0.824 0.00 0.00 +0.031 A ATOM 8 C LIG 1 2.445 1.097 -1.218 0.00 0.00 +0.066 A ATOM 9 C LIG 1 2.729 2.249 -2.105 0.00 0.00 +0.068 C ATOM 10 N LIG 1 3.449 0.396 -0.673 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.108 -0.757 -0.151 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.047 -0.059 -0.827 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.391 -0.406 -0.724 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -4.857 -1.455 0.043 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -6.165 -1.534 -0.068 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -6.579 -0.529 -0.910 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -3.905 -2.224 0.780 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -4.313 -3.384 1.653 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -5.516 0.147 -1.297 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -5.504 1.318 -2.200 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -2.599 -1.872 0.675 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 5 22 ATOM 22 C LIG 1 -0.584 2.094 -0.462 0.00 0.00 -0.022 A ATOM 23 C LIG 1 -0.706 2.350 0.916 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.032 3.627 1.380 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.238 4.663 0.473 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.641 6.234 1.044 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.118 4.434 -0.894 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.792 3.158 -1.360 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 30 ATOM 29 C LIG 1 4.983 -1.756 0.576 0.00 0.00 +0.241 A ATOM 30 C LIG 1 3.656 -1.454 0.893 0.00 0.00 +0.128 A ATOM 31 C LIG 1 3.130 -2.008 2.067 0.00 0.00 +0.034 A ATOM 32 C LIG 1 3.920 -2.832 2.865 0.00 0.00 +0.022 A ATOM 33 C LIG 1 5.220 -3.075 2.467 0.00 0.00 +0.115 A ATOM 34 N LIG 1 5.764 -2.560 1.347 0.00 0.00 -0.220 NA BRANCH 29 36 ATOM 35 C LIG 1 6.918 -1.520 -0.732 0.00 0.00 +0.279 C ATOM 36 O LIG 1 5.513 -1.333 -0.623 0.00 0.00 -0.478 OA ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 4