REMARK Name = BDB023678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.338 1.244 1.713 0.00 0.00 +0.000 C ATOM 2 N LIG 1 0.026 1.319 2.123 0.00 0.00 +0.500 N ATOM 3 H LIG 1 0.415 0.923 3.009 0.00 0.00 +0.000 HD ATOM 4 C LIG 1 0.745 2.148 1.162 0.00 0.00 +0.000 C ATOM 5 C LIG 1 1.298 3.389 1.879 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.377 2.504 0.237 0.00 0.00 +0.000 C ATOM 7 O LIG 1 -0.277 3.252 -0.771 0.00 0.00 +0.000 OA ATOM 8 N LIG 1 -1.604 1.913 0.639 0.00 0.00 +0.500 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -3.800 -0.444 0.594 0.00 0.00 +0.000 C ATOM 10 N LIG 1 -3.635 0.396 1.757 0.00 0.00 +0.000 N ATOM 11 C LIG 1 -2.377 0.479 2.492 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.713 1.185 3.807 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.055 1.887 3.572 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -4.698 1.171 2.382 0.00 0.00 +0.000 C ATOM 15 O LIG 1 -2.797 -1.056 0.136 0.00 0.00 +0.000 OA BRANCH 13 16 ATOM 16 O LIG 1 -3.871 3.257 3.306 0.00 0.00 +0.000 OA ATOM 17 H LIG 1 -3.292 3.337 2.502 0.00 0.00 +0.000 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -5.134 -0.587 -0.119 0.00 0.00 +0.000 C BRANCH 18 21 ATOM 19 C LIG 1 -5.504 1.032 -3.666 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.719 0.763 -2.212 0.00 0.00 +0.000 C ATOM 21 N LIG 1 -4.952 -0.249 -1.538 0.00 0.00 +0.000 N ATOM 22 H LIG 1 -4.236 -0.772 -2.090 0.00 0.00 +0.000 HD ATOM 23 O LIG 1 -6.584 1.435 -1.588 0.00 0.00 +0.000 OA ENDBRANCH 18 21 BRANCH 18 24 ATOM 24 C LIG 1 -5.789 -2.004 0.053 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -4.912 -3.143 -0.520 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -6.044 -2.286 1.551 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -7.152 -2.028 -0.676 0.00 0.00 +0.000 C ENDBRANCH 18 24 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 1.837 1.369 0.428 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.608 2.009 -0.562 0.00 0.00 +0.000 A ATOM 30 C LIG 1 3.610 1.318 -1.249 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.862 -0.029 -0.964 0.00 0.00 +0.000 A ATOM 32 C LIG 1 3.094 -0.681 0.009 0.00 0.00 +0.000 A ATOM 33 C LIG 1 2.092 0.008 0.698 0.00 0.00 +0.000 A BRANCH 31 34 ATOM 34 B LIG 1 5.003 -0.804 -1.727 0.00 0.00 +0.000 B ATOM 35 O LIG 1 6.026 -0.030 -2.414 0.00 0.00 +0.000 OA ATOM 36 C LIG 1 7.222 -0.509 -1.845 0.00 0.00 +0.000 C ATOM 37 C LIG 1 7.985 0.686 -1.232 0.00 0.00 +0.000 C ATOM 38 C LIG 1 8.067 -1.049 -3.022 0.00 0.00 +0.000 C ATOM 39 C LIG 1 6.823 -1.635 -0.786 0.00 0.00 +0.000 C ATOM 40 C LIG 1 7.728 -2.886 -0.827 0.00 0.00 +0.000 C ATOM 41 C LIG 1 6.803 -1.143 0.690 0.00 0.00 +0.000 C ATOM 42 O LIG 1 5.522 -2.030 -1.135 0.00 0.00 +0.000 OA ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7