REMARK Name = BDB053003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.940 2.555 0.715 0.00 0.00 +0.073 A ATOM 2 C LIG 1 0.544 2.568 0.588 0.00 0.00 +0.108 A ATOM 3 C LIG 1 -0.235 3.664 0.928 0.00 0.00 +0.180 A ATOM 4 N LIG 1 -1.562 3.419 0.714 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.636 2.186 0.242 0.00 0.00 +0.141 A ATOM 6 N LIG 1 0.268 4.819 1.411 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.614 4.820 1.539 0.00 0.00 +0.130 A ATOM 8 N LIG 1 -0.373 1.645 0.157 0.00 0.00 -0.335 N ATOM 9 H LIG 1 -0.150 0.719 -0.169 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 2.463 3.761 1.221 0.00 0.00 +0.059 A ATOM 11 BR LIG 1 4.330 3.993 1.492 0.00 0.00 -0.047 Br ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 3.664 -1.153 -0.462 0.00 0.00 -0.294 NA ATOM 13 C LIG 1 3.695 -0.756 0.960 0.00 0.00 +0.103 C ATOM 14 C LIG 1 2.614 0.305 1.279 0.00 0.00 +0.120 C ATOM 15 N LIG 1 2.770 1.473 0.391 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.794 1.125 -1.045 0.00 0.00 +0.120 C ATOM 17 C LIG 1 3.863 0.040 -1.316 0.00 0.00 +0.103 C BRANCH 12 18 ATOM 18 C LIG 1 4.585 -2.256 -0.791 0.00 0.00 +0.143 C BRANCH 18 23 ATOM 19 C LIG 1 9.419 -1.543 0.735 0.00 0.00 +0.089 C ATOM 20 C LIG 1 8.104 -1.672 0.084 0.00 0.00 +0.135 A ATOM 21 O LIG 1 8.043 -1.322 -1.227 0.00 0.00 -0.360 OA ATOM 22 N LIG 1 6.754 -1.499 -1.693 0.00 0.00 -0.082 NA ATOM 23 C LIG 1 6.042 -1.941 -0.645 0.00 0.00 +0.098 A ATOM 24 C LIG 1 6.863 -2.083 0.500 0.00 0.00 +0.072 A ENDBRANCH 18 23 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 5 25 ATOM 25 C LIG 1 -2.870 1.486 -0.135 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -2.885 0.178 -0.628 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -4.094 -0.451 -0.973 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -5.332 0.189 -0.829 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -5.296 1.509 -0.353 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -4.096 2.144 -0.008 0.00 0.00 +0.013 A BRANCH 28 31 ATOM 31 N LIG 1 -6.552 -0.398 -1.168 0.00 0.00 -0.327 N ATOM 32 C LIG 1 -6.598 -1.633 -1.977 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -6.620 -2.900 -1.089 0.00 0.00 +0.100 C ATOM 34 N LIG 1 -7.694 -2.894 -0.072 0.00 0.00 -0.313 NA ATOM 35 H LIG 1 -8.589 -2.868 -0.562 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 -7.581 -1.653 0.727 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -7.608 -0.363 -0.128 0.00 0.00 +0.120 C ENDBRANCH 28 31 ENDBRANCH 5 25 TORSDOF 5