REMARK Name = BDB016917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.844 -0.676 0.323 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.811 -0.475 -0.600 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.690 -0.305 0.151 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.746 -0.030 -0.027 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.194 -0.030 1.414 0.00 0.00 -0.252 N ATOM 6 C LIG 1 0.089 -0.231 2.308 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.072 -0.281 3.527 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.058 -0.399 1.450 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.387 -0.605 1.574 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.534 0.097 1.788 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.545 0.053 0.895 0.00 0.00 +0.118 A ATOM 12 N LIG 1 4.865 0.189 1.315 0.00 0.00 -0.280 N ATOM 13 C LIG 1 5.234 0.369 2.634 0.00 0.00 +0.164 A ATOM 14 N LIG 1 6.544 0.460 2.717 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.057 0.340 1.448 0.00 0.00 -0.128 NA ATOM 16 C LIG 1 4.201 0.428 3.620 0.00 0.00 -0.004 A ATOM 17 C LIG 1 4.497 0.635 5.084 0.00 0.00 +0.047 C ATOM 18 C LIG 1 6.048 0.178 0.613 0.00 0.00 +0.204 A ATOM 19 C LIG 1 2.920 0.296 3.194 0.00 0.00 +0.032 A BRANCH 18 20 ATOM 20 C LIG 1 6.120 0.007 -0.849 0.00 0.00 +0.408 C ATOM 21 F LIG 1 5.548 -1.170 -1.232 0.00 0.00 -0.201 F ATOM 22 F LIG 1 5.414 0.978 -1.494 0.00 0.00 -0.201 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 1.004 1.290 -0.738 0.00 0.00 -0.021 A ATOM 24 C LIG 1 0.637 2.522 -0.166 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.874 3.722 -0.841 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.478 3.704 -2.095 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.767 5.180 -2.928 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 1.848 2.495 -2.680 0.00 0.00 +0.020 A ATOM 29 C LIG 1 1.610 1.294 -2.007 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 31 ATOM 30 C LIG 1 -4.774 -2.139 -0.322 0.00 0.00 +0.225 A ATOM 31 C LIG 1 -4.252 -0.886 0.005 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -5.150 0.182 0.101 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -6.499 -0.021 -0.173 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -6.910 -1.294 -0.527 0.00 0.00 +0.114 A ATOM 35 N LIG 1 -6.080 -2.356 -0.615 0.00 0.00 -0.221 NA BRANCH 30 37 ATOM 36 C LIG 1 -4.544 -4.462 -0.529 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -3.893 -3.204 -0.394 0.00 0.00 -0.479 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.869 -0.363 -2.053 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.384 -1.611 -2.765 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.599 0.898 -2.513 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6