REMARK Name = BDB026574 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.203 0.158 -1.783 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.138 0.066 -0.271 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.591 -0.379 -0.022 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -1.765 -0.796 1.443 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.553 0.600 -0.565 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.048 1.360 -1.721 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -1.102 0.517 -2.572 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.190 1.321 -1.989 0.00 0.00 +0.311 C ATOM 9 O LIG 1 0.896 2.377 -2.539 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 2.422 1.149 -1.483 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 2.555 0.329 -0.933 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.754 -1.153 -2.427 0.00 0.00 +0.076 C BRANCH 12 15 ATOM 13 C LIG 1 3.482 -2.111 -0.106 0.00 0.00 +0.124 A ATOM 14 N LIG 1 2.634 -1.376 -0.870 0.00 0.00 -0.234 NA ATOM 15 C LIG 1 1.694 -2.011 -1.612 0.00 0.00 +0.079 A ATOM 16 C LIG 1 1.604 -3.398 -1.650 0.00 0.00 +0.145 A ATOM 17 F LIG 1 0.675 -4.015 -2.392 0.00 0.00 -0.204 F ATOM 18 C LIG 1 2.469 -4.156 -0.877 0.00 0.00 +0.043 A ATOM 19 C LIG 1 3.413 -3.504 -0.086 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 20 N LIG 1 4.429 -1.474 0.726 0.00 0.00 -0.283 N ATOM 21 H LIG 1 5.325 -1.942 0.672 0.00 0.00 +0.155 HD BRANCH 20 27 ATOM 22 C LIG 1 5.947 3.030 2.128 0.00 0.00 +0.065 C ATOM 23 C LIG 1 5.206 1.819 1.710 0.00 0.00 +0.035 A ATOM 24 N LIG 1 3.862 1.836 1.462 0.00 0.00 -0.280 N ATOM 25 H LIG 1 3.226 2.626 1.498 0.00 0.00 +0.189 HD ATOM 26 N LIG 1 3.357 0.631 1.161 0.00 0.00 -0.158 NA ATOM 27 C LIG 1 4.425 -0.169 1.085 0.00 0.00 +0.146 A ATOM 28 C LIG 1 5.601 0.521 1.468 0.00 0.00 +0.068 A ENDBRANCH 20 27 ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -3.249 1.494 0.367 0.00 0.00 +0.122 C BRANCH 29 30 ATOM 30 C LIG 1 -4.536 0.912 0.905 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -5.590 0.598 0.034 0.00 0.00 +0.146 A ATOM 32 F LIG 1 -5.452 0.839 -1.280 0.00 0.00 -0.204 F ATOM 33 C LIG 1 -6.787 0.066 0.515 0.00 0.00 +0.076 A ATOM 34 CL LIG 1 -8.075 -0.319 -0.563 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -6.955 -0.147 1.883 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -5.925 0.182 2.767 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.726 0.715 2.282 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 8