REMARK Name = BDB000691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.688 -0.046 0.155 0.00 0.00 +0.122 A ATOM 2 C LIG 1 0.805 -0.045 1.631 0.00 0.00 +0.350 A ATOM 3 O LIG 1 -0.186 0.039 2.354 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 2.077 -0.143 2.182 0.00 0.00 -0.422 OA ATOM 5 C LIG 1 3.221 -0.239 1.372 0.00 0.00 +0.139 A ATOM 6 C LIG 1 3.111 -0.237 -0.013 0.00 0.00 +0.019 A ATOM 7 C LIG 1 4.271 -0.335 -0.784 0.00 0.00 +0.015 A ATOM 8 C LIG 1 5.530 -0.422 -0.167 0.00 0.00 -0.050 A ATOM 9 C LIG 1 5.610 -0.435 1.233 0.00 0.00 +0.007 A ATOM 10 C LIG 1 6.772 -0.560 -0.998 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.455 -0.338 2.007 0.00 0.00 +0.047 A ATOM 12 C LIG 1 1.790 -0.138 -0.610 0.00 0.00 +0.031 A ENDROOT BRANCH 1 15 ATOM 13 N LIG 1 -1.735 0.147 0.255 0.00 0.00 -0.281 N ATOM 14 H LIG 1 -1.565 0.142 1.261 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -0.630 0.053 -0.565 0.00 0.00 +0.255 C ATOM 16 O LIG 1 -0.655 0.045 -1.794 0.00 0.00 -0.270 OA BRANCH 13 20 ATOM 17 C LIG 1 -6.396 0.500 1.772 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -5.404 0.449 0.649 0.00 0.00 -0.049 A ATOM 19 C LIG 1 -4.032 0.334 0.918 0.00 0.00 +0.026 A ATOM 20 C LIG 1 -3.091 0.252 -0.120 0.00 0.00 +0.034 A ATOM 21 C LIG 1 -3.542 0.277 -1.439 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.909 0.376 -1.718 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.836 0.456 -0.680 0.00 0.00 +0.003 A ENDBRANCH 13 20 ENDBRANCH 1 15 TORSDOF 2