REMARK Name = BDB022814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.329 3.039 0.116 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -1.033 1.594 0.563 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -1.767 1.233 1.875 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -3.192 0.804 1.470 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -3.152 0.578 -0.058 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.654 0.565 -0.402 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.935 -0.573 -0.479 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.289 -0.691 -0.240 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -5.724 -1.884 -0.799 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -7.084 -2.191 -0.654 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -7.880 -1.325 0.001 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -7.328 -0.202 0.500 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -4.590 -2.493 -1.399 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -6.045 0.200 0.430 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -3.509 -1.659 -1.202 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -7.673 -3.337 -1.165 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -7.227 -3.717 -1.989 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -8.681 -3.238 -1.202 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -1.774 2.301 2.812 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -2.697 2.636 2.809 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -4.126 1.838 1.812 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -4.998 1.512 1.496 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 0.493 1.388 0.732 0.00 0.00 +0.014 C BRANCH 23 24 ATOM 24 C LIG 1 1.321 1.648 -0.532 0.00 0.00 +0.036 C BRANCH 24 25 ATOM 25 C LIG 1 2.771 1.282 -0.326 0.00 0.00 -0.045 A ATOM 26 C LIG 1 3.249 0.024 -0.726 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.571 -0.359 -0.537 0.00 0.00 +0.073 A ATOM 28 C LIG 1 5.445 0.551 0.080 0.00 0.00 +0.001 A ATOM 29 C LIG 1 6.773 0.151 0.265 0.00 0.00 +0.022 A ATOM 30 C LIG 1 7.191 -1.118 -0.157 0.00 0.00 +0.058 A ATOM 31 C LIG 1 6.252 -1.949 -0.760 0.00 0.00 +0.125 A ATOM 32 C LIG 1 4.982 1.813 0.491 0.00 0.00 +0.010 A ATOM 33 N LIG 1 4.972 -1.575 -0.944 0.00 0.00 -0.232 NA ATOM 34 C LIG 1 3.651 2.174 0.291 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 N LIG 1 6.587 -3.227 -1.221 0.00 0.00 -0.343 N ATOM 36 H LIG 1 7.317 -3.161 -1.925 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 6.953 -3.787 -0.454 0.00 0.00 +0.144 HD ENDBRANCH 31 35 BRANCH 30 38 ATOM 38 C LIG 1 8.609 -1.558 0.032 0.00 0.00 +0.375 C ATOM 39 F LIG 1 9.243 -1.794 -1.152 0.00 0.00 -0.204 F ATOM 40 F LIG 1 8.706 -2.722 0.736 0.00 0.00 -0.204 F ENDBRANCH 30 38 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9