REMARK Name = BDB042386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.318 0.801 0.389 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -1.283 0.824 -0.631 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -2.606 0.444 -0.380 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.996 0.062 0.932 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.035 0.056 1.951 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.712 0.422 1.682 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.338 -0.378 1.119 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.005 0.195 2.311 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.468 -0.312 2.388 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.545 -1.791 2.426 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.937 -2.236 2.466 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.852 -2.349 1.243 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.387 -1.865 1.131 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 3.788 1.696 -0.390 0.00 0.00 +0.037 A ATOM 15 C LIG 1 2.990 2.632 0.273 0.00 0.00 +0.013 A ATOM 16 C LIG 1 1.647 2.342 0.529 0.00 0.00 +0.009 A ATOM 17 C LIG 1 1.082 1.126 0.105 0.00 0.00 -0.018 A ATOM 18 C LIG 1 1.889 0.214 -0.598 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.233 0.496 -0.849 0.00 0.00 +0.013 A BRANCH 14 25 ATOM 20 C LIG 1 9.636 -0.666 1.339 0.00 0.00 +0.105 C ATOM 21 N LIG 1 8.373 -0.735 0.602 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 8.419 0.055 -0.649 0.00 0.00 +0.103 C ATOM 23 C LIG 1 7.571 1.346 -0.649 0.00 0.00 +0.123 C ATOM 24 N LIG 1 6.181 1.090 -0.274 0.00 0.00 -0.295 N ATOM 25 C LIG 1 5.210 2.015 -0.653 0.00 0.00 +0.247 C ATOM 26 O LIG 1 5.469 3.080 -1.208 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 5.964 -0.011 0.676 0.00 0.00 +0.123 C ATOM 28 C LIG 1 7.241 -0.351 1.469 0.00 0.00 +0.103 C ENDBRANCH 14 25 ENDBRANCH 1 17 BRANCH 3 29 ATOM 29 N LIG 1 -3.622 0.490 -1.375 0.00 0.00 -0.296 N ATOM 30 H LIG 1 -4.461 0.074 -0.958 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.530 0.098 -2.739 0.00 0.00 +0.148 A ATOM 32 C LIG 1 -4.688 0.234 -3.517 0.00 0.00 +0.102 A ATOM 33 C LIG 1 -4.556 -0.267 -4.808 0.00 0.00 +0.155 A ATOM 34 CL LIG 1 -5.891 -0.282 -5.895 0.00 0.00 -0.060 Cl ATOM 35 N LIG 1 -3.425 -0.750 -5.354 0.00 0.00 -0.222 NA ATOM 36 C LIG 1 -2.373 -0.756 -4.531 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -2.366 -0.354 -3.251 0.00 0.00 -0.219 NA BRANCH 32 38 ATOM 38 N LIG 1 -5.925 0.629 -2.942 0.00 0.00 -0.353 N ATOM 39 H LIG 1 -5.778 1.311 -2.196 0.00 0.00 +0.143 HD ATOM 40 H LIG 1 -6.585 0.967 -3.643 0.00 0.00 +0.143 HD ENDBRANCH 32 38 ENDBRANCH 29 31 ENDBRANCH 3 29 TORSDOF 6