REMARK Name = BDB022838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.276 -1.753 0.451 0.00 0.00 +0.062 C ATOM 2 C LIG 1 -1.491 -2.232 1.287 0.00 0.00 +0.163 C ATOM 3 C LIG 1 -2.396 -0.999 1.463 0.00 0.00 +0.167 C ATOM 4 C LIG 1 -1.946 0.005 0.375 0.00 0.00 +0.121 C ATOM 5 C LIG 1 -0.985 -0.797 -0.525 0.00 0.00 +0.050 C ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -3.065 0.669 -0.275 0.00 0.00 -0.326 N ATOM 7 C LIG 1 -3.987 1.429 0.413 0.00 0.00 +0.146 A ATOM 8 C LIG 1 -4.889 1.948 -0.504 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -5.915 2.754 0.007 0.00 0.00 +0.129 A ATOM 10 N LIG 1 -5.965 2.980 1.334 0.00 0.00 -0.220 NA ATOM 11 C LIG 1 -5.028 2.411 2.115 0.00 0.00 +0.225 A ATOM 12 C LIG 1 -4.485 1.483 -1.784 0.00 0.00 +0.032 A ATOM 13 N LIG 1 -4.002 1.621 1.746 0.00 0.00 -0.218 NA ATOM 14 C LIG 1 -3.353 0.711 -1.615 0.00 0.00 +0.089 A BRANCH 9 15 ATOM 15 N LIG 1 -6.883 3.360 -0.779 0.00 0.00 -0.343 N ATOM 16 H LIG 1 -6.585 3.580 -1.720 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -7.335 4.108 -0.267 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 1 19 ATOM 18 C LIG 1 1.466 -0.397 1.984 0.00 0.00 +0.004 C ATOM 19 C LIG 1 0.694 -1.007 1.295 0.00 0.00 -0.096 C ENDBRANCH 1 19 BRANCH 2 20 ATOM 20 O LIG 1 -1.150 -2.845 2.522 0.00 0.00 -0.388 OA ATOM 21 H LIG 1 -1.192 -2.119 3.181 0.00 0.00 +0.210 HD ENDBRANCH 2 20 BRANCH 3 22 ATOM 22 O LIG 1 -2.228 -0.446 2.775 0.00 0.00 -0.387 OA ATOM 23 H LIG 1 -2.808 0.347 2.796 0.00 0.00 +0.210 HD ENDBRANCH 3 22 BRANCH 1 24 ATOM 24 C LIG 1 0.418 -2.955 -0.236 0.00 0.00 +0.027 C BRANCH 24 25 ATOM 25 C LIG 1 1.359 -2.633 -1.411 0.00 0.00 +0.037 C BRANCH 25 26 ATOM 26 C LIG 1 2.638 -1.925 -1.049 0.00 0.00 -0.043 A ATOM 27 C LIG 1 2.890 -0.624 -1.515 0.00 0.00 +0.032 A ATOM 28 C LIG 1 4.049 0.073 -1.192 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.005 -0.559 -0.376 0.00 0.00 +0.037 A ATOM 30 C LIG 1 6.169 0.149 -0.051 0.00 0.00 +0.036 A ATOM 31 C LIG 1 6.341 1.438 -0.540 0.00 0.00 +0.081 A ATOM 32 C LIG 1 5.344 1.994 -1.349 0.00 0.00 +0.135 A ATOM 33 CL LIG 1 7.775 2.309 -0.139 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 4.764 -1.862 0.081 0.00 0.00 +0.133 A ATOM 35 F LIG 1 5.671 -2.478 0.856 0.00 0.00 -0.205 F ATOM 36 N LIG 1 4.220 1.320 -1.665 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 3.599 -2.545 -0.249 0.00 0.00 +0.042 A BRANCH 32 38 ATOM 38 N LIG 1 5.463 3.293 -1.875 0.00 0.00 -0.342 N ATOM 39 H LIG 1 5.580 3.948 -1.105 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 6.316 3.344 -2.428 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9