REMARK Name = BDB062830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.879 -4.540 1.016 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -0.506 -3.541 -0.025 0.00 0.00 +0.020 A ATOM 3 N LIG 1 0.802 -3.313 -0.404 0.00 0.00 -0.343 N ATOM 4 C LIG 1 1.946 -4.045 0.104 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.851 -2.307 -1.345 0.00 0.00 +0.105 A ATOM 6 C LIG 1 -0.456 -1.956 -1.626 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -1.320 -2.699 -0.774 0.00 0.00 -0.012 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 2.048 -1.763 -1.945 0.00 0.00 +0.263 C ATOM 9 N LIG 1 2.845 -0.962 -1.133 0.00 0.00 -0.293 N ATOM 10 C LIG 1 4.097 -0.438 -1.685 0.00 0.00 +0.127 C ATOM 11 C LIG 1 5.086 0.006 -0.597 0.00 0.00 +0.124 C ATOM 12 N LIG 1 4.495 0.969 0.365 0.00 0.00 -0.326 N ATOM 13 C LIG 1 3.013 0.946 0.467 0.00 0.00 +0.124 C ATOM 14 C LIG 1 2.451 -0.460 0.193 0.00 0.00 +0.127 C ATOM 15 O LIG 1 2.351 -1.994 -3.114 0.00 0.00 -0.268 OA BRANCH 12 16 ATOM 16 C LIG 1 5.021 2.272 0.388 0.00 0.00 +0.050 A ATOM 17 C LIG 1 5.298 2.915 1.620 0.00 0.00 +0.076 A ATOM 18 C LIG 1 5.810 4.221 1.647 0.00 0.00 +0.062 A ATOM 19 C LIG 1 6.045 4.892 0.454 0.00 0.00 +0.160 A ATOM 20 F LIG 1 6.531 6.139 0.487 0.00 0.00 -0.202 F ATOM 21 C LIG 1 5.772 4.279 -0.760 0.00 0.00 +0.160 A ATOM 22 F LIG 1 5.987 4.934 -1.909 0.00 0.00 -0.202 F ATOM 23 C LIG 1 5.263 2.984 -0.800 0.00 0.00 +0.065 A BRANCH 17 24 ATOM 24 C LIG 1 5.082 2.247 2.874 0.00 0.00 +0.101 C ATOM 25 N LIG 1 4.905 1.746 3.907 0.00 0.00 -0.191 NA ENDBRANCH 17 24 ENDBRANCH 12 16 ENDBRANCH 5 8 BRANCH 7 26 ATOM 26 C LIG 1 -2.817 -2.581 -0.728 0.00 0.00 +0.121 C BRANCH 26 27 ATOM 27 N LIG 1 -3.248 -1.976 0.542 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -2.782 -0.569 0.659 0.00 0.00 +0.103 C ATOM 29 C LIG 1 -3.686 0.307 1.552 0.00 0.00 +0.122 C ATOM 30 N LIG 1 -5.065 0.405 1.017 0.00 0.00 -0.312 N ATOM 31 C LIG 1 -5.493 -0.796 0.256 0.00 0.00 +0.122 C ATOM 32 C LIG 1 -4.718 -2.056 0.704 0.00 0.00 +0.103 C BRANCH 30 33 ATOM 33 C LIG 1 -5.296 1.572 0.252 0.00 0.00 +0.140 A ATOM 34 C LIG 1 -6.589 2.121 0.136 0.00 0.00 +0.081 A ATOM 35 CL LIG 1 -7.962 1.481 0.973 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -6.786 3.253 -0.660 0.00 0.00 +0.025 A ATOM 37 C LIG 1 -5.706 3.822 -1.320 0.00 0.00 +0.021 A ATOM 38 C LIG 1 -4.465 3.237 -1.150 0.00 0.00 +0.113 A ATOM 39 N LIG 1 -4.243 2.140 -0.391 0.00 0.00 -0.239 NA ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 6