REMARK Name = BDB020778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.682 -0.824 -0.344 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.078 0.127 0.498 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.699 0.251 0.468 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.844 1.150 1.252 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.462 0.894 0.886 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.563 -0.144 -0.134 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.260 1.944 2.074 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.884 -0.527 -0.348 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.449 -1.477 -1.181 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.842 -1.621 -1.169 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.189 0.379 -1.438 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.657 1.510 -2.095 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.227 1.997 -3.275 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.335 1.358 -3.822 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.045 1.963 -5.267 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.873 0.234 -3.204 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.304 -0.253 -2.023 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 6.010 0.183 0.076 0.00 0.00 +0.049 C ATOM 19 C LIG 1 5.199 -1.045 -0.363 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 O LIG 1 5.611 -1.331 -1.715 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 5.210 -0.645 -2.279 0.00 0.00 +0.211 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 C LIG 1 5.602 -2.262 0.507 0.00 0.00 +0.195 C BRANCH 22 23 ATOM 23 O LIG 1 5.196 -3.491 -0.103 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 5.461 -3.397 -1.040 0.00 0.00 +0.210 HD ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.350 -1.230 0.368 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.852 -1.924 1.509 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -1.909 -2.920 1.946 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -3.081 -2.385 2.752 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.028 -3.216 3.431 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -2.122 -4.036 0.945 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -2.971 -5.060 1.449 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -3.859 -4.677 1.529 0.00 0.00 +0.209 HD ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 BRANCH 5 33 ATOM 33 C LIG 1 -1.613 1.533 1.498 0.00 0.00 +0.146 C BRANCH 33 34 ATOM 34 C LIG 1 -2.075 2.767 0.760 0.00 0.00 -0.030 A ATOM 35 C LIG 1 -3.280 2.760 0.043 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -3.692 3.892 -0.664 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -2.907 5.049 -0.657 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -1.710 5.068 0.065 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -1.298 3.935 0.769 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -3.326 6.209 -1.387 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -3.664 7.149 -1.978 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 13