REMARK Name = BDB052339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.299 1.316 0.174 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -3.480 0.553 0.432 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -4.487 1.484 0.575 0.00 0.00 +0.117 A ATOM 4 N LIG 1 -3.896 2.701 0.425 0.00 0.00 -0.262 N ATOM 5 N LIG 1 -2.582 2.631 0.166 0.00 0.00 -0.170 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.682 -0.867 0.612 0.00 0.00 -0.002 A ATOM 7 C LIG 1 -4.573 -1.571 -0.222 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -4.697 -2.937 0.012 0.00 0.00 +0.139 A ATOM 9 N LIG 1 -5.597 -3.443 -0.885 0.00 0.00 -0.346 N ATOM 10 H LIG 1 -5.864 -4.416 -0.918 0.00 0.00 +0.167 HD ATOM 11 C LIG 1 -6.050 -2.442 -1.706 0.00 0.00 +0.085 A ATOM 12 N LIG 1 -4.063 -3.673 0.943 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -3.220 -2.945 1.710 0.00 0.00 +0.114 A ATOM 14 C LIG 1 -5.430 -1.271 -1.321 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -2.993 -1.581 1.595 0.00 0.00 +0.029 A ENDBRANCH 2 6 BRANCH 1 19 ATOM 16 C LIG 1 1.715 -0.055 -0.472 0.00 0.00 +0.035 A ATOM 17 C LIG 1 0.631 -0.739 -1.035 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.681 -0.294 -0.832 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -0.933 0.845 -0.060 0.00 0.00 +0.003 A ATOM 20 C LIG 1 0.155 1.539 0.484 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.467 1.093 0.281 0.00 0.00 +0.024 A BRANCH 16 24 ATOM 22 O LIG 1 4.297 0.610 0.794 0.00 0.00 -0.252 OA ATOM 23 C LIG 1 4.199 -0.174 -0.140 0.00 0.00 +0.308 C ATOM 24 N LIG 1 3.005 -0.563 -0.731 0.00 0.00 -0.269 N ATOM 25 H LIG 1 3.044 -1.407 -1.281 0.00 0.00 +0.156 HD ATOM 26 N LIG 1 5.264 -0.809 -0.765 0.00 0.00 -0.269 N ATOM 27 H LIG 1 5.066 -1.208 -1.669 0.00 0.00 +0.156 HD BRANCH 26 28 ATOM 28 C LIG 1 6.624 -0.774 -0.393 0.00 0.00 +0.035 A ATOM 29 C LIG 1 7.546 -1.346 -1.280 0.00 0.00 +0.023 A ATOM 30 C LIG 1 8.911 -1.361 -0.979 0.00 0.00 +0.002 A ATOM 31 C LIG 1 9.367 -0.810 0.215 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.457 -0.247 1.107 0.00 0.00 +0.002 A ATOM 33 C LIG 1 7.091 -0.231 0.806 0.00 0.00 +0.023 A ENDBRANCH 26 28 ENDBRANCH 16 24 ENDBRANCH 1 19 BRANCH 4 34 ATOM 34 C LIG 1 -4.547 3.990 0.445 0.00 0.00 +0.256 C BRANCH 34 35 ATOM 35 C LIG 1 -4.804 4.462 1.849 0.00 0.00 +0.409 C ATOM 36 F LIG 1 -5.410 5.676 1.821 0.00 0.00 -0.169 F ATOM 37 F LIG 1 -5.636 3.629 2.515 0.00 0.00 -0.169 F ATOM 38 F LIG 1 -3.677 4.599 2.576 0.00 0.00 -0.169 F ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 6