REMARK Name = BDB021689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.301 -1.468 0.806 0.00 0.00 -0.278 N ATOM 2 C LIG 1 0.841 -1.526 1.621 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.730 -0.487 1.459 0.00 0.00 -0.269 N ATOM 4 H LIG 1 1.353 0.368 1.088 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 1.009 -2.444 2.422 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -2.663 0.964 -1.765 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -2.616 -0.492 -1.728 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.171 -0.948 -1.545 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.555 -0.431 -0.235 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -1.356 0.736 0.367 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -1.944 1.658 -0.700 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -3.921 1.591 -2.190 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -4.053 1.457 -3.716 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -5.209 1.065 -1.517 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -6.601 0.853 0.573 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -5.264 1.292 -0.005 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 3.031 -0.378 1.994 0.00 0.00 +0.035 A ATOM 18 C LIG 1 3.661 0.871 1.899 0.00 0.00 +0.027 A ATOM 19 C LIG 1 4.968 1.068 2.376 0.00 0.00 -0.041 A ATOM 20 C LIG 1 5.639 -0.009 2.967 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.022 -1.256 3.059 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.726 -1.441 2.571 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 5.631 2.426 2.289 0.00 0.00 +0.070 C BRANCH 23 24 ATOM 24 C LIG 1 5.666 3.022 0.899 0.00 0.00 -0.043 A ATOM 25 C LIG 1 6.341 2.369 -0.143 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.375 2.923 -1.423 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.742 4.138 -1.675 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.074 4.801 -0.647 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.037 4.247 0.634 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 30 ATOM 30 C LIG 1 -1.384 -2.405 1.155 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -1.453 -3.658 0.311 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -2.686 -4.083 -0.212 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -2.773 -5.247 -0.979 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.632 -6.008 -1.222 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.407 -5.611 -0.693 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.318 -4.447 0.073 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 9