REMARK Name = BDB060601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.946 -1.446 0.208 0.00 0.00 +0.253 C ATOM 2 C LIG 1 1.565 -0.847 1.568 0.00 0.00 +0.195 C ATOM 3 C LIG 1 0.125 -1.300 1.697 0.00 0.00 +0.177 C ATOM 4 C LIG 1 -0.388 -1.181 0.264 0.00 0.00 +0.166 C ATOM 5 O LIG 1 0.746 -1.471 -0.597 0.00 0.00 -0.347 OA ENDROOT BRANCH 1 10 ATOM 6 C LIG 1 6.138 0.797 -0.703 0.00 0.00 +0.147 A ATOM 7 C LIG 1 4.840 0.336 -0.979 0.00 0.00 +0.147 A ATOM 8 N LIG 1 4.034 0.431 -2.094 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 2.927 -0.202 -1.765 0.00 0.00 +0.203 A ATOM 10 N LIG 1 2.974 -0.688 -0.485 0.00 0.00 -0.286 N ATOM 11 C LIG 1 4.202 -0.367 0.030 0.00 0.00 +0.167 A ATOM 12 N LIG 1 4.684 -0.660 1.252 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 5.942 -0.184 1.392 0.00 0.00 +0.225 A ATOM 14 N LIG 1 6.683 0.509 0.500 0.00 0.00 -0.219 NA BRANCH 6 15 ATOM 15 N LIG 1 6.899 1.519 -1.613 0.00 0.00 -0.341 N ATOM 16 H LIG 1 7.890 1.451 -1.425 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 6.591 1.409 -2.574 0.00 0.00 +0.144 HD ENDBRANCH 6 15 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 O LIG 1 2.337 -1.343 2.665 0.00 0.00 -0.385 OA ATOM 19 H LIG 1 3.274 -1.126 2.464 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 0.110 -2.678 2.108 0.00 0.00 -0.386 OA ATOM 21 H LIG 1 0.752 -2.727 2.847 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 4 22 ATOM 22 C LIG 1 -0.902 0.229 -0.107 0.00 0.00 +0.118 C BRANCH 22 23 ATOM 23 N LIG 1 -1.931 0.778 0.785 0.00 0.00 -0.299 NA ATOM 24 C LIG 1 -3.190 0.010 0.828 0.00 0.00 +0.094 C ATOM 25 C LIG 1 -4.081 0.203 -0.404 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -3.762 -0.672 -1.652 0.00 0.00 +0.090 C ATOM 27 N LIG 1 -5.206 -0.947 -1.781 0.00 0.00 -0.315 NA ATOM 28 H LIG 1 -5.441 -1.899 -2.060 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -5.378 -0.655 -0.345 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -4.350 1.690 -0.674 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.027 2.447 -0.741 0.00 0.00 +0.016 C ATOM 32 C LIG 1 -2.195 2.201 0.519 0.00 0.00 +0.084 C ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 6