REMARK Name = BDB040931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.922 -1.711 -1.186 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.804 -0.795 -0.594 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.407 0.314 0.126 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -2.571 1.105 0.261 0.00 0.00 +0.106 A ATOM 5 N LIG 1 -3.623 0.517 -0.328 0.00 0.00 -0.166 NA ATOM 6 C LIG 1 0.002 0.533 0.553 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.781 -0.798 0.453 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.194 -0.741 -0.629 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.436 -1.596 -0.832 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.335 -2.164 -1.464 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.556 1.679 -0.290 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.532 1.693 -1.696 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.083 2.760 -2.410 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.669 3.816 -1.725 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.198 4.837 -2.413 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.718 3.826 -0.339 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.167 2.761 0.376 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.153 -1.783 -0.758 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.475 -1.463 -1.101 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.438 -2.469 -1.202 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.092 -3.794 -0.941 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.788 -4.115 -0.567 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.820 -3.113 -0.466 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.238 -0.649 0.520 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.761 -1.126 -0.210 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.874 -0.200 1.650 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.275 0.134 2.665 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.360 -0.150 1.599 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.053 0.049 0.396 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.458 0.100 0.384 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.154 -0.031 1.596 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.465 -0.213 2.796 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.071 -0.268 2.798 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.205 0.339 -0.906 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.550 -0.149 -1.996 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.406 1.662 -1.149 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.438 -0.239 -0.924 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.984 -1.614 -3.668 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.225 -2.451 -2.417 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.718 2.447 0.912 0.00 0.00 +0.289 C BRANCH 40 41 ATOM 41 O LIG 1 -3.721 2.460 1.944 0.00 0.00 -0.458 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.344 1.864 3.104 0.00 0.00 +0.304 C ATOM 43 O LIG 1 -2.239 1.393 3.336 0.00 0.00 -0.251 OA ATOM 44 C LIG 1 -4.482 1.872 4.078 0.00 0.00 +0.136 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9