REMARK Name = BDB014234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.818 0.691 0.602 0.00 0.00 +0.086 A ATOM 2 C LIG 1 1.810 -0.198 0.220 0.00 0.00 +0.079 A ATOM 3 C LIG 1 2.054 -1.188 -0.725 0.00 0.00 +0.090 A ATOM 4 C LIG 1 0.856 -1.920 -0.905 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.102 -1.371 -0.073 0.00 0.00 +0.047 A ATOM 6 N LIG 1 3.255 -1.360 -1.326 0.00 0.00 -0.253 NA ATOM 7 C LIG 1 4.215 -0.492 -0.944 0.00 0.00 +0.112 A ATOM 8 N LIG 1 0.498 -0.332 0.604 0.00 0.00 -0.354 N ATOM 9 H LIG 1 0.035 0.258 1.287 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 4.059 0.522 -0.013 0.00 0.00 +0.037 A ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 3.494 2.553 1.947 0.00 0.00 -0.245 OA ATOM 12 C LIG 1 2.636 1.766 1.593 0.00 0.00 +0.339 C BRANCH 12 13 ATOM 13 O LIG 1 1.391 1.814 2.103 0.00 0.00 -0.477 OA ATOM 14 H LIG 1 1.432 2.567 2.732 0.00 0.00 +0.295 HD ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 5 15 ATOM 15 C LIG 1 -1.532 -1.731 0.147 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 O LIG 1 -1.786 -1.569 1.540 0.00 0.00 -0.386 OA ATOM 17 H LIG 1 -1.240 -2.235 1.993 0.00 0.00 +0.210 HD ENDBRANCH 15 16 BRANCH 15 18 ATOM 18 C LIG 1 -2.530 -0.914 -0.687 0.00 0.00 +0.041 C BRANCH 18 19 ATOM 19 C LIG 1 -2.407 0.583 -0.547 0.00 0.00 -0.008 C ATOM 20 C LIG 1 -3.632 1.450 -0.689 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -2.969 1.300 0.652 0.00 0.00 +0.004 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 5 15 TORSDOF 6