REMARK Name = BDB009530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.637 -1.544 -1.431 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.779 -0.782 -0.645 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.510 -0.990 -1.102 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.358 -1.874 -2.154 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.370 -2.379 -2.873 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.565 -1.950 -2.446 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.810 -1.097 -1.426 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.785 -0.577 -0.725 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.949 -2.200 -2.349 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 5.855 -2.152 -0.942 0.00 0.00 +0.123 A ATOM 11 C LIG 1 5.344 -0.857 -1.025 0.00 0.00 +0.084 A ATOM 12 C LIG 1 3.975 -0.649 -1.185 0.00 0.00 +0.137 A ATOM 13 F LIG 1 3.535 0.612 -1.282 0.00 0.00 -0.205 F ATOM 14 C LIG 1 3.081 -1.717 -1.250 0.00 0.00 +0.053 A ATOM 15 C LIG 1 3.604 -3.017 -1.186 0.00 0.00 +0.018 A ATOM 16 C LIG 1 4.979 -3.234 -1.027 0.00 0.00 +0.046 A BRANCH 10 18 ATOM 17 C LIG 1 7.787 -3.523 -0.739 0.00 0.00 +0.277 C ATOM 18 O LIG 1 7.210 -2.223 -0.784 0.00 0.00 -0.495 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -3.784 -2.459 -3.169 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -4.947 -2.173 -2.931 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.497 -3.318 -4.175 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.372 -3.556 -4.543 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.013 0.318 0.318 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.405 1.124 0.203 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.406 0.715 0.582 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.380 2.090 1.260 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.112 -0.355 1.438 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -3.656 -0.592 2.902 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.910 0.160 3.381 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.532 -0.067 1.992 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.137 -0.077 0.583 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.991 1.429 0.518 0.00 0.00 -0.028 A ATOM 33 C LIG 1 1.104 2.164 -0.670 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.956 3.555 -0.668 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.696 4.245 0.523 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.608 3.517 1.717 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.757 2.128 1.714 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.559 5.748 0.531 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.730 6.375 0.827 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.151 6.258 -0.664 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.346 6.191 1.450 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10