REMARK Name = BDB010619 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.252 -0.075 0.388 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.092 -1.404 0.295 0.00 0.00 +0.116 A ATOM 3 C LIG 1 0.378 -1.948 1.482 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.212 -3.229 1.847 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.441 -3.946 0.921 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.896 -3.530 -0.277 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.078 -1.039 2.214 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.733 -2.232 -0.617 0.00 0.00 +0.105 A ATOM 9 C LIG 1 1.066 0.060 1.498 0.00 0.00 +0.201 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -1.140 -1.857 -1.955 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -2.480 -1.664 -2.286 0.00 0.00 +0.223 A ATOM 12 F LIG 1 -3.413 -1.788 -1.329 0.00 0.00 -0.183 F ATOM 13 N LIG 1 -2.917 -1.293 -3.513 0.00 0.00 -0.226 NA ATOM 14 C LIG 1 -1.974 -1.138 -4.472 0.00 0.00 +0.134 A ATOM 15 C LIG 1 -0.618 -1.320 -4.253 0.00 0.00 +0.060 A ATOM 16 CL LIG 1 0.521 -1.087 -5.514 0.00 0.00 -0.082 Cl ATOM 17 C LIG 1 -0.196 -1.686 -2.980 0.00 0.00 +0.036 A ENDBRANCH 8 10 BRANCH 5 18 ATOM 18 C LIG 1 -0.648 -5.372 1.261 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -0.220 -5.834 2.448 0.00 0.00 -0.269 N ATOM 20 H LIG 1 0.247 -5.314 3.173 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -0.527 -7.137 2.493 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -0.291 -7.897 3.417 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -1.153 -7.476 1.318 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -1.211 -6.279 0.531 0.00 0.00 -0.051 NA ENDBRANCH 5 18 BRANCH 9 25 ATOM 25 N LIG 1 1.742 1.218 1.735 0.00 0.00 -0.289 N ATOM 26 C LIG 1 3.212 1.203 1.407 0.00 0.00 +0.132 C ATOM 27 C LIG 1 4.027 0.499 2.523 0.00 0.00 +0.187 C ATOM 28 O LIG 1 3.824 1.151 3.792 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 2.436 1.086 4.156 0.00 0.00 +0.179 C ATOM 30 C LIG 1 1.543 1.768 3.105 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 3.495 0.702 -0.006 0.00 0.00 -0.025 A ATOM 32 C LIG 1 3.693 -0.659 -0.296 0.00 0.00 +0.005 A ATOM 33 C LIG 1 3.909 -1.087 -1.608 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.930 -0.164 -2.650 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.737 1.189 -2.382 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.522 1.619 -1.071 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 9 25 BRANCH 1 37 ATOM 37 C LIG 1 -0.149 1.024 -0.474 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -5.039 3.609 -0.251 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.753 3.194 -0.968 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.512 1.677 -0.862 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.587 1.320 0.297 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.194 1.969 0.157 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -1.246 3.280 -0.654 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.563 4.015 -0.442 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6