REMARK Name = BDB020046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.837 -0.474 -0.439 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.855 -1.362 -0.820 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -3.146 -1.273 -0.275 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -3.404 -0.238 0.640 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.407 0.672 1.024 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.121 0.545 0.477 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.222 -2.201 -0.670 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -4.133 -3.602 -0.573 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -2.927 -4.312 -0.029 0.00 0.00 +0.046 C ATOM 10 C LIG 1 -5.222 -4.363 -1.024 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -6.349 -3.725 -1.514 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -7.399 -4.437 -1.941 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -6.371 -2.347 -1.546 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -5.341 -1.574 -1.131 0.00 0.00 -0.252 NA ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.571 -0.075 -0.412 0.00 0.00 -0.303 N ATOM 16 H LIG 1 1.484 0.388 0.484 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 0.508 -0.644 -1.063 0.00 0.00 +0.245 C ATOM 18 O LIG 1 0.628 -1.293 -2.097 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.931 -0.132 -0.920 0.00 0.00 +0.125 C BRANCH 19 23 ATOM 20 C LIG 1 7.441 -1.190 1.086 0.00 0.00 +0.044 C ATOM 21 C LIG 1 6.070 -0.596 1.196 0.00 0.00 -0.047 A ATOM 22 C LIG 1 5.177 -0.662 0.123 0.00 0.00 +0.028 A ATOM 23 C LIG 1 3.919 -0.069 0.242 0.00 0.00 +0.062 A ATOM 24 N LIG 1 3.525 0.581 1.375 0.00 0.00 -0.258 NA ATOM 25 C LIG 1 4.411 0.645 2.391 0.00 0.00 +0.111 A ATOM 26 C LIG 1 5.677 0.085 2.348 0.00 0.00 +0.023 A ENDBRANCH 19 23 BRANCH 19 27 ATOM 27 C LIG 1 3.101 0.973 -1.940 0.00 0.00 +0.015 C ATOM 28 C LIG 1 2.970 2.432 -1.557 0.00 0.00 +0.006 C ATOM 29 C LIG 1 4.291 1.904 -2.043 0.00 0.00 +0.006 C ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -2.723 1.802 1.981 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 N LIG 1 -2.835 3.060 1.281 0.00 0.00 -0.295 N ATOM 32 C LIG 1 -1.823 3.982 1.192 0.00 0.00 +0.296 A ATOM 33 N LIG 1 -0.654 3.972 1.724 0.00 0.00 -0.250 NA ATOM 34 H LIG 1 -0.193 4.836 1.418 0.00 0.00 +0.191 HD ATOM 35 O LIG 1 -2.200 5.048 0.387 0.00 0.00 -0.431 OA ATOM 36 C LIG 1 -3.487 4.654 -0.001 0.00 0.00 +0.217 A ATOM 37 C LIG 1 -3.873 3.490 0.510 0.00 0.00 +0.129 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7