REMARK Name = BDB016913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 0.697 0.243 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.577 -0.439 0.341 0.00 0.00 +0.161 C ATOM 3 C LIG 1 0.687 0.318 0.335 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.511 1.655 0.222 0.00 0.00 +0.150 A ATOM 5 N LIG 1 1.691 2.311 0.211 0.00 0.00 -0.223 NA ATOM 6 C LIG 1 2.614 1.357 0.299 0.00 0.00 +0.138 A ATOM 7 N LIG 1 2.028 0.092 0.414 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -0.894 1.966 0.160 0.00 0.00 +0.272 C ATOM 9 O LIG 1 -1.378 3.085 0.088 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 17 ATOM 10 C LIG 1 -5.383 -2.344 1.167 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -4.866 -0.992 0.747 0.00 0.00 -0.004 A ATOM 12 C LIG 1 -5.744 0.086 0.414 0.00 0.00 +0.164 A ATOM 13 N LIG 1 -5.187 1.293 0.031 0.00 0.00 -0.280 N ATOM 14 C LIG 1 -6.262 2.115 -0.232 0.00 0.00 +0.204 A ATOM 15 N LIG 1 -7.381 1.454 0.006 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 -3.815 1.517 -0.029 0.00 0.00 +0.118 A ATOM 17 C LIG 1 -2.946 0.533 0.284 0.00 0.00 +0.055 A ATOM 18 N LIG 1 -7.054 0.182 0.406 0.00 0.00 -0.129 NA ATOM 19 C LIG 1 -3.532 -0.757 0.680 0.00 0.00 +0.032 A BRANCH 14 20 ATOM 20 C LIG 1 -6.120 3.516 -0.682 0.00 0.00 +0.408 C ATOM 21 F LIG 1 -7.292 4.026 -1.150 0.00 0.00 -0.201 F ATOM 22 F LIG 1 -5.234 3.619 -1.711 0.00 0.00 -0.201 F ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 2 23 ATOM 23 C LIG 1 -0.667 -1.426 -0.812 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -0.640 -2.808 -0.553 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -0.701 -3.731 -1.599 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -0.787 -3.284 -2.915 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -0.858 -4.423 -4.201 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -0.812 -1.921 -3.194 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.750 -0.996 -2.149 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 6 30 ATOM 30 C LIG 1 4.025 1.552 0.313 0.00 0.00 -0.005 C ATOM 31 C LIG 1 4.785 2.049 1.522 0.00 0.00 +0.066 C ATOM 32 C LIG 1 6.287 1.842 1.355 0.00 0.00 +0.165 C ATOM 33 O LIG 1 6.717 2.374 0.105 0.00 0.00 -0.375 OA ATOM 34 C LIG 1 6.157 1.669 -1.004 0.00 0.00 +0.187 C ATOM 35 C LIG 1 4.689 1.403 -0.850 0.00 0.00 +0.008 C ENDBRANCH 6 30 BRANCH 7 36 ATOM 36 C LIG 1 2.632 -1.225 0.591 0.00 0.00 +0.083 C ATOM 37 C LIG 1 3.626 -1.319 1.748 0.00 0.00 +0.030 C ATOM 38 C LIG 1 3.210 -1.792 -0.705 0.00 0.00 +0.030 C ENDBRANCH 7 36 TORSDOF 5