REMARK Name = BDB064861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.315 -3.050 -0.738 0.00 0.00 +0.000 N ATOM 2 H LIG 1 -2.004 -2.947 0.040 0.00 0.00 +0.000 HD ATOM 3 C LIG 1 -0.092 -3.753 -0.472 0.00 0.00 +0.000 C ATOM 4 O LIG 1 0.695 -4.046 -1.412 0.00 0.00 +0.000 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.650 -2.521 -2.062 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 B LIG 1 -2.315 -1.059 -1.943 0.00 0.00 +0.000 B ATOM 7 O LIG 1 -1.625 0.047 -2.587 0.00 0.00 +0.000 OA ATOM 8 C LIG 1 -1.138 0.765 -1.480 0.00 0.00 +0.000 C ATOM 9 C LIG 1 -2.051 0.346 -0.244 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.926 1.515 0.367 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.728 2.871 -0.368 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.232 3.199 -0.529 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.291 2.870 0.661 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -1.004 4.687 -0.905 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -2.798 2.565 -1.865 0.00 0.00 +0.000 C ATOM 16 C LIG 1 0.353 0.373 -1.308 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -1.283 2.294 -1.792 0.00 0.00 +0.000 C ATOM 18 O LIG 1 -2.917 -0.667 -0.682 0.00 0.00 +0.000 OA ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 -2.529 -3.503 -2.864 0.00 0.00 +0.000 C BRANCH 19 21 ATOM 20 C LIG 1 -3.532 -5.303 -1.353 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -3.803 -4.002 -2.126 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.941 -4.237 -3.127 0.00 0.00 +0.000 C ENDBRANCH 19 21 ENDBRANCH 5 19 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 0.262 -4.147 0.929 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 N LIG 1 1.477 -3.456 1.353 0.00 0.00 +0.000 N ATOM 25 H LIG 1 2.334 -4.027 1.528 0.00 0.00 +0.000 HD ATOM 26 C LIG 1 1.508 -2.043 1.592 0.00 0.00 +0.000 C ATOM 27 O LIG 1 0.427 -1.405 1.704 0.00 0.00 +0.000 OA BRANCH 26 28 ATOM 28 C LIG 1 2.792 -1.323 1.756 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.947 -1.716 1.050 0.00 0.00 +0.000 A ATOM 30 F LIG 1 3.908 -2.730 0.143 0.00 0.00 +0.000 F ATOM 31 C LIG 1 5.148 -1.022 1.233 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.212 0.062 2.112 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.070 0.473 2.813 0.00 0.00 +0.000 A ATOM 34 C LIG 1 2.858 -0.210 2.617 0.00 0.00 +0.000 A BRANCH 33 35 ATOM 35 C LIG 1 4.130 1.659 3.734 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 3.951 2.930 2.958 0.00 0.00 +0.000 A ATOM 37 N LIG 1 5.042 3.577 2.460 0.00 0.00 +0.000 NA ATOM 38 N LIG 1 4.931 4.700 1.743 0.00 0.00 +0.000 N ATOM 39 H LIG 1 5.798 5.157 1.380 0.00 0.00 +0.000 HD ATOM 40 C LIG 1 3.715 5.246 1.474 0.00 0.00 +0.000 A ATOM 41 O LIG 1 3.629 6.298 0.785 0.00 0.00 +0.000 OA ATOM 42 C LIG 1 2.561 4.626 1.959 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.679 3.450 2.703 0.00 0.00 +0.000 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9