REMARK Name = BDB005002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.509 -2.030 -1.850 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.466 -2.300 -0.707 0.00 0.00 -0.025 A ATOM 3 C LIG 1 -1.314 -1.292 -0.203 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.209 -1.549 0.837 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.258 -2.837 1.383 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -1.430 -3.849 0.894 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.541 -3.584 -0.147 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -3.086 -0.586 1.379 0.00 0.00 -0.285 N ATOM 9 H LIG 1 -3.672 -0.909 2.139 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -3.206 0.740 1.021 0.00 0.00 +0.226 C ATOM 11 O LIG 1 -2.583 1.344 0.161 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.260 1.473 1.756 0.00 0.00 +0.150 C ATOM 13 C LIG 1 -4.387 1.396 3.229 0.00 0.00 +0.261 C ATOM 14 F LIG 1 -5.635 1.369 3.808 0.00 0.00 -0.205 F ATOM 15 F LIG 1 -3.577 0.571 3.976 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.859 2.645 2.643 0.00 0.00 +0.095 C ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 N LIG 1 1.024 -0.654 -1.813 0.00 0.00 -0.322 N ATOM 18 H LIG 1 1.415 -0.356 -2.701 0.00 0.00 +0.148 HD BRANCH 17 22 ATOM 19 C LIG 1 3.641 2.558 0.693 0.00 0.00 +0.063 A ATOM 20 C LIG 1 3.308 1.216 0.412 0.00 0.00 +0.088 A ATOM 21 C LIG 1 2.307 0.984 -0.550 0.00 0.00 +0.041 A ATOM 22 C LIG 1 1.985 -0.362 -0.818 0.00 0.00 +0.130 A ATOM 23 N LIG 1 2.588 -1.380 -0.188 0.00 0.00 -0.220 NA ATOM 24 C LIG 1 3.508 -1.060 0.720 0.00 0.00 +0.223 A ATOM 25 C LIG 1 1.653 2.072 -1.179 0.00 0.00 +0.013 A ATOM 26 C LIG 1 1.995 3.386 -0.885 0.00 0.00 +0.002 A ATOM 27 N LIG 1 3.906 0.177 1.039 0.00 0.00 -0.235 NA ATOM 28 C LIG 1 2.989 3.627 0.050 0.00 0.00 +0.015 A BRANCH 19 32 ATOM 29 N LIG 1 5.483 1.970 2.212 0.00 0.00 -0.325 N ATOM 30 H LIG 1 5.254 0.992 2.051 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 6.084 2.212 2.987 0.00 0.00 +0.145 HD ATOM 32 C LIG 1 4.683 2.947 1.695 0.00 0.00 +0.244 C ATOM 33 O LIG 1 4.822 4.110 2.059 0.00 0.00 -0.270 OA ENDBRANCH 19 32 ENDBRANCH 17 22 ENDBRANCH 1 17 BRANCH 1 34 ATOM 34 C LIG 1 -0.131 -2.309 -3.226 0.00 0.00 +0.055 C BRANCH 34 35 ATOM 35 C LIG 1 -1.365 -1.474 -3.555 0.00 0.00 +0.158 C BRANCH 35 36 ATOM 36 O LIG 1 -1.774 -1.750 -4.895 0.00 0.00 -0.395 OA ATOM 37 H LIG 1 -1.111 -1.361 -5.492 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 9