REMARK Name = BDB042997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.822 1.535 -0.720 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.460 0.104 -0.581 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.053 0.049 -0.738 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.680 -1.295 -1.168 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.828 -0.988 -0.258 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.856 -0.183 0.569 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.402 1.309 -1.521 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -0.586 2.314 -0.934 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -3.825 2.511 0.317 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.529 1.985 0.420 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -1.909 1.909 1.622 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -2.610 2.377 2.667 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -3.837 2.930 2.611 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -4.452 3.009 1.407 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.529 2.683 -0.851 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.023 0.356 -1.486 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.569 1.654 -1.758 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.202 1.990 -3.069 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.233 1.027 -4.078 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -4.644 -0.267 -3.779 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.669 -1.191 -4.749 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.040 -0.615 -2.495 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.791 0.131 0.227 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.463 -0.077 -0.151 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -4.619 -0.659 0.526 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.247 -0.313 1.560 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -6.541 0.420 2.701 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -7.160 -1.831 1.730 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -8.050 2.239 -0.161 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -7.783 0.813 -0.614 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 2.288 -2.184 0.486 0.00 0.00 +0.062 C BRANCH 31 32 ATOM 32 C LIG 1 2.659 -3.403 -0.434 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.172 -4.614 0.353 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.577 -3.136 -1.626 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.307 -1.797 1.606 0.00 0.00 +0.055 C BRANCH 35 36 ATOM 36 C LIG 1 4.458 -0.772 1.361 0.00 0.00 +0.077 C ATOM 37 C LIG 1 5.153 -0.521 2.711 0.00 0.00 +0.042 C BRANCH 36 38 ATOM 38 O LIG 1 3.889 0.475 0.948 0.00 0.00 -0.388 OA ATOM 39 H LIG 1 3.312 0.264 0.185 0.00 0.00 +0.210 HD ENDBRANCH 36 38 BRANCH 36 40 ATOM 40 C LIG 1 5.478 -1.263 0.294 0.00 0.00 +0.118 C BRANCH 40 41 ATOM 41 N LIG 1 6.817 -0.615 0.247 0.00 0.00 -0.300 NA ATOM 42 C LIG 1 7.689 -1.389 -0.646 0.00 0.00 +0.105 C BRANCH 41 43 ATOM 43 C LIG 1 6.722 0.795 -0.191 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 8.058 1.565 -0.183 0.00 0.00 +0.174 C BRANCH 44 45 ATOM 45 O LIG 1 7.886 2.936 -0.563 0.00 0.00 -0.382 OA ATOM 46 C LIG 1 7.460 3.761 0.514 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 16