REMARK Name = BDB022495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.941 -0.787 0.398 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.150 -2.159 0.126 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.081 -3.045 0.293 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.169 -2.580 0.716 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.389 -1.221 0.993 0.00 0.00 -0.013 A ATOM 6 C LIG 1 0.309 -0.334 0.828 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.446 -2.583 -0.275 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.176 -3.187 0.871 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.456 -3.889 0.367 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.182 -5.035 -0.531 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.305 -5.258 -1.437 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.906 -4.864 -1.260 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.477 -3.401 -1.514 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.712 -0.733 1.435 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.454 -1.387 2.432 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.969 -2.489 3.026 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.700 -0.922 2.847 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.241 0.223 2.268 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.540 0.906 1.266 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.281 0.422 0.865 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.111 2.165 0.646 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.466 1.980 0.105 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.095 3.292 -0.158 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.231 3.184 -1.186 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.765 2.771 -2.478 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 6.596 1.941 -2.415 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.493 1.136 -1.110 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 29 ATOM 28 C LIG 1 -2.161 1.410 0.370 0.00 0.00 +0.248 C ATOM 29 N LIG 1 -2.056 0.051 0.185 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.867 -0.482 -0.118 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -1.296 2.158 0.811 0.00 0.00 -0.270 OA BRANCH 28 34 ATOM 32 C LIG 1 -5.201 3.654 0.452 0.00 0.00 +0.121 A ATOM 33 C LIG 1 -3.965 3.076 0.751 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -3.486 1.989 0.009 0.00 0.00 +0.040 A ATOM 35 C LIG 1 -4.242 1.494 -1.060 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -5.476 2.070 -1.361 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -5.957 3.144 -0.605 0.00 0.00 +0.045 A BRANCH 32 39 ATOM 38 C LIG 1 -6.786 5.349 0.976 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -5.554 4.699 1.260 0.00 0.00 -0.495 OA ENDBRANCH 32 39 ENDBRANCH 28 34 ENDBRANCH 1 29 TORSDOF 7