REMARK Name = BDB023654 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.424 0.132 0.093 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.467 0.965 0.706 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.123 0.724 0.468 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.042 1.449 0.970 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.155 0.883 0.378 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.840 -0.341 -0.364 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.011 2.389 1.739 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.670 -0.305 -0.345 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.592 -1.144 -0.929 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.201 -2.175 -1.688 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.959 -0.931 -0.717 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.378 -0.380 -1.798 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.358 0.771 -2.611 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.827 0.741 -3.927 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.303 -0.449 -4.465 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.877 -0.489 -6.085 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.299 -1.611 -3.701 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.830 -1.577 -2.384 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.916 0.363 0.359 0.00 0.00 +0.088 C ATOM 20 C LIG 1 5.824 -0.133 -0.776 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 21 C LIG 1 6.738 -0.064 2.144 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.291 -0.279 1.714 0.00 0.00 +0.036 C ENDBRANCH 19 22 BRANCH 19 23 ATOM 23 O LIG 1 5.145 1.775 0.454 0.00 0.00 -0.384 OA ATOM 24 H LIG 1 4.746 2.187 -0.332 0.00 0.00 +0.211 HD ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 25 ATOM 25 O LIG 1 -1.115 -1.513 0.414 0.00 0.00 -0.347 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.425 -1.704 0.921 0.00 0.00 +0.172 C BRANCH 26 27 ATOM 27 C LIG 1 -2.511 -3.090 1.530 0.00 0.00 +0.017 C ATOM 28 C LIG 1 -3.446 -3.277 2.713 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -1.958 -3.276 2.931 0.00 0.00 +0.012 C BRANCH 27 30 ATOM 30 C LIG 1 -2.338 -4.212 0.530 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 O LIG 1 -2.583 -5.482 1.123 0.00 0.00 -0.394 OA ATOM 32 H LIG 1 -2.355 -6.152 0.457 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 -2.499 1.400 0.611 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 C LIG 1 -2.700 2.877 0.305 0.00 0.00 +0.146 A ATOM 35 N LIG 1 -2.096 3.411 -0.779 0.00 0.00 -0.237 NA ATOM 36 C LIG 1 -2.300 4.728 -1.001 0.00 0.00 +0.133 A ATOM 37 C LIG 1 -3.100 5.519 -0.210 0.00 0.00 +0.088 A ATOM 38 C LIG 1 -3.705 4.877 0.844 0.00 0.00 +0.133 A ATOM 39 N LIG 1 -3.537 3.564 1.114 0.00 0.00 -0.237 NA BRANCH 37 40 ATOM 40 C LIG 1 -3.297 6.902 -0.472 0.00 0.00 +0.102 C ATOM 41 N LIG 1 -3.462 8.028 -0.693 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12