REMARK Name = BDB041212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.446 -0.076 -1.235 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.184 -0.057 -2.032 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.772 0.100 -1.627 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -2.205 -0.139 -2.924 0.00 0.00 +0.192 A ATOM 5 C LIG 1 -3.530 0.030 -3.279 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -3.616 -0.290 -4.652 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -2.341 -0.632 -5.046 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -4.480 0.429 -2.409 0.00 0.00 -0.224 NA ATOM 9 C LIG 1 -4.009 0.632 -1.159 0.00 0.00 +0.163 A ATOM 10 O LIG 1 -1.471 -0.541 -4.002 0.00 0.00 -0.458 OA ATOM 11 N LIG 1 -2.720 0.507 -0.751 0.00 0.00 -0.209 NA BRANCH 9 12 ATOM 12 C LIG 1 -4.989 1.088 -0.153 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.030 0.559 1.167 0.00 0.00 -0.034 A ATOM 14 C LIG 1 -5.970 1.103 2.070 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -6.868 2.102 1.694 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.848 2.592 0.397 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -5.918 2.091 -0.514 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -4.105 -0.548 1.643 0.00 0.00 +0.020 C ATOM 19 C LIG 1 -4.176 -1.916 1.000 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -4.646 -1.736 2.409 0.00 0.00 +0.009 C ENDBRANCH 13 18 ENDBRANCH 9 12 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.028 0.734 -0.106 0.00 0.00 +0.138 C BRANCH 21 25 ATOM 22 C LIG 1 4.194 0.027 0.577 0.00 0.00 +0.017 A ATOM 23 C LIG 1 3.757 1.225 -0.002 0.00 0.00 +0.012 A ATOM 24 C LIG 1 2.397 1.458 -0.226 0.00 0.00 +0.006 A ATOM 25 C LIG 1 1.445 0.499 0.143 0.00 0.00 -0.030 A ATOM 26 C LIG 1 1.880 -0.695 0.735 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.240 -0.924 0.959 0.00 0.00 +0.012 A BRANCH 22 30 ATOM 28 C LIG 1 5.856 -2.451 -0.295 0.00 0.00 +0.150 C ATOM 29 N LIG 1 6.344 -1.302 0.430 0.00 0.00 -0.333 N ATOM 30 C LIG 1 5.627 -0.182 0.796 0.00 0.00 +0.141 A ATOM 31 N LIG 1 6.441 0.709 1.335 0.00 0.00 -0.224 NA ATOM 32 C LIG 1 7.705 0.139 1.374 0.00 0.00 +0.162 A ATOM 33 C LIG 1 7.647 -1.122 0.810 0.00 0.00 +0.119 A BRANCH 32 34 ATOM 34 C LIG 1 8.892 0.857 1.947 0.00 0.00 +0.436 C ATOM 35 F LIG 1 9.129 2.045 1.330 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.751 1.117 3.274 0.00 0.00 -0.164 F ATOM 37 F LIG 1 10.035 0.126 1.820 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 22 30 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 7