REMARK Name = BDB030704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.046 -0.509 0.629 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.129 -1.922 0.587 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.096 -2.682 1.151 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.015 -2.058 1.722 0.00 0.00 +0.030 A ATOM 5 C LIG 1 0.109 -0.659 1.732 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.935 0.115 1.197 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.244 -2.512 -0.061 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.870 -3.063 -1.389 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.064 -3.836 -1.991 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.511 -4.995 -1.185 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.961 -5.141 -1.280 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.065 -4.883 0.220 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.027 -3.445 0.791 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 1.273 -0.014 2.228 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.437 1.329 2.149 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.661 1.631 2.551 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.288 0.473 2.927 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.404 -0.575 2.772 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.660 0.390 3.407 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.571 1.331 2.989 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.476 1.233 3.434 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.034 -0.511 4.156 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.403 2.323 1.942 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.724 2.735 1.298 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.380 1.567 0.541 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 8.456 2.009 -0.356 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.990 0.892 -1.174 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.348 0.377 -0.664 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.376 1.391 -0.658 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 10.852 2.716 -0.465 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.548 2.722 0.349 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.335 1.532 -0.032 0.00 0.00 +0.252 C ATOM 33 N LIG 1 -3.142 0.176 0.053 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.817 -0.488 -0.328 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.605 2.421 0.382 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -6.653 2.819 -2.215 0.00 0.00 +0.318 A ATOM 37 N LIG 1 -6.904 1.996 -1.179 0.00 0.00 -0.190 NA ATOM 38 C LIG 1 -5.840 1.580 -0.424 0.00 0.00 +0.162 A ATOM 39 C LIG 1 -4.546 1.949 -0.748 0.00 0.00 +0.085 A ATOM 40 C LIG 1 -4.404 2.820 -1.815 0.00 0.00 +0.131 A ATOM 41 N LIG 1 -5.439 3.260 -2.563 0.00 0.00 -0.203 NA BRANCH 38 42 ATOM 42 C LIG 1 -6.118 0.686 0.766 0.00 0.00 +0.435 C ATOM 43 F LIG 1 -5.792 -0.614 0.504 0.00 0.00 -0.164 F ATOM 44 F LIG 1 -5.429 1.038 1.889 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -7.431 0.657 1.139 0.00 0.00 -0.164 F ENDBRANCH 38 42 BRANCH 36 46 ATOM 46 O LIG 1 -7.681 3.264 -3.012 0.00 0.00 -0.463 OA BRANCH 46 48 ATOM 47 C LIG 1 -9.175 1.375 -3.362 0.00 0.00 +0.048 C ATOM 48 C LIG 1 -8.967 2.729 -2.694 0.00 0.00 +0.229 C ENDBRANCH 46 48 ENDBRANCH 36 46 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 12