REMARK Name = BDB022163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.383 0.424 -0.442 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -0.407 -0.837 -0.003 0.00 0.00 +0.171 C ATOM 3 C LIG 1 0.123 -2.106 -0.717 0.00 0.00 +0.240 C ATOM 4 O LIG 1 -0.626 -2.981 -1.158 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.488 -2.272 -0.775 0.00 0.00 -0.268 N ATOM 6 H LIG 1 1.834 -3.134 -1.180 0.00 0.00 +0.156 HD ATOM 7 C LIG 1 2.310 -1.173 -0.632 0.00 0.00 +0.133 A ATOM 8 N LIG 1 3.695 -1.123 -0.697 0.00 0.00 -0.218 N ATOM 9 N LIG 1 4.110 0.168 -0.812 0.00 0.00 -0.170 NA ATOM 10 C LIG 1 3.011 0.918 -0.667 0.00 0.00 +0.066 A ATOM 11 C LIG 1 3.131 2.397 -0.728 0.00 0.00 +0.068 C ATOM 12 C LIG 1 1.851 0.120 -0.517 0.00 0.00 +0.025 A ENDROOT BRANCH 1 17 ATOM 13 C LIG 1 -0.328 5.050 3.060 0.00 0.00 +0.044 C ATOM 14 C LIG 1 -0.164 3.852 2.174 0.00 0.00 -0.050 A ATOM 15 C LIG 1 -0.527 3.910 0.825 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -0.351 2.799 -0.005 0.00 0.00 +0.004 A ATOM 17 C LIG 1 0.209 1.610 0.489 0.00 0.00 -0.038 A ATOM 18 C LIG 1 0.575 1.562 1.844 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.398 2.673 2.674 0.00 0.00 +0.003 A ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 4.651 -2.178 -0.658 0.00 0.00 +0.067 A ATOM 21 C LIG 1 4.323 -3.456 -0.186 0.00 0.00 +0.028 A ATOM 22 C LIG 1 5.289 -4.467 -0.165 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.587 -4.208 -0.600 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.929 -2.933 -1.046 0.00 0.00 +0.002 A ATOM 25 C LIG 1 5.970 -1.919 -1.067 0.00 0.00 +0.028 A ENDBRANCH 8 20 BRANCH 2 26 ATOM 26 N LIG 1 -1.844 -0.733 -0.292 0.00 0.00 -0.299 N ATOM 27 H LIG 1 -2.176 -1.302 -1.064 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -2.748 -0.438 0.706 0.00 0.00 +0.245 C ATOM 29 O LIG 1 -2.419 -0.162 1.853 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -4.190 -0.518 0.336 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.629 -0.350 -0.986 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -5.995 -0.423 -1.295 0.00 0.00 -0.050 A ATOM 33 C LIG 1 -6.462 -0.277 -2.714 0.00 0.00 +0.044 C ATOM 34 C LIG 1 -6.915 -0.683 -0.271 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -6.483 -0.834 1.047 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.125 -0.745 1.351 0.00 0.00 +0.013 A ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 4