REMARK Name = BDB008678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.115 -0.488 -1.377 0.00 0.00 +0.162 A ATOM 2 N LIG 1 1.015 -0.426 -0.526 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.109 -0.761 -1.260 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.389 -1.092 -2.504 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.354 -1.538 -3.529 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.654 -1.636 -3.193 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.233 -1.329 -2.015 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.475 -0.862 -1.006 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.735 -0.921 -2.571 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.096 0.586 -0.415 0.00 0.00 +0.138 A ATOM 11 C LIG 1 4.987 0.974 0.327 0.00 0.00 +0.157 A ATOM 12 N LIG 1 3.705 0.631 0.041 0.00 0.00 -0.248 NA ATOM 13 C LIG 1 3.507 -0.147 -1.046 0.00 0.00 +0.106 A ATOM 14 C LIG 1 4.556 -0.576 -1.855 0.00 0.00 +0.035 A ATOM 15 C LIG 1 5.865 -0.208 -1.532 0.00 0.00 +0.049 A BRANCH 10 17 ATOM 16 C LIG 1 8.447 0.654 -0.726 0.00 0.00 +0.277 C ATOM 17 O LIG 1 7.304 1.030 0.033 0.00 0.00 -0.494 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -2.544 -2.148 -4.294 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.749 -2.316 -4.223 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.822 -2.412 -5.420 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -0.870 -2.206 -5.266 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.043 -0.500 0.210 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.664 0.394 0.510 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.506 -0.566 0.340 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.949 0.566 1.278 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.920 -1.905 0.957 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.873 -3.178 0.062 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.116 -3.671 0.828 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.445 -2.188 1.090 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 1.043 -0.241 0.923 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.586 1.127 1.382 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.891 2.304 0.685 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.456 3.547 1.154 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.277 3.647 2.344 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.572 2.474 3.052 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.136 1.233 2.583 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -0.765 4.986 2.839 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -0.817 5.064 4.199 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.016 6.026 2.437 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.023 5.269 2.401 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10