REMARK Name = BDB061987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.778 -1.788 0.539 0.00 0.00 +0.200 A ATOM 2 C LIG 1 -3.693 -3.121 0.130 0.00 0.00 +0.170 A ATOM 3 N LIG 1 -2.506 -3.607 -0.285 0.00 0.00 -0.203 NA ATOM 4 C LIG 1 -1.428 -2.811 -0.238 0.00 0.00 +0.197 A ATOM 5 N LIG 1 -1.431 -1.550 0.198 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.598 -1.037 0.600 0.00 0.00 +0.172 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.737 -4.041 0.156 0.00 0.00 -0.308 N ATOM 8 C LIG 1 -4.790 -4.957 -1.002 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -5.660 -6.181 -0.684 0.00 0.00 +0.178 C ATOM 10 O LIG 1 -6.966 -5.799 -0.227 0.00 0.00 -0.377 OA ATOM 11 C LIG 1 -6.846 -5.027 0.977 0.00 0.00 +0.178 C ATOM 12 C LIG 1 -6.049 -3.734 0.741 0.00 0.00 +0.134 C ENDBRANCH 2 7 BRANCH 1 14 ATOM 13 C LIG 1 -5.508 -0.493 -0.231 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -4.964 -1.188 0.898 0.00 0.00 -0.489 OA ENDBRANCH 1 14 BRANCH 6 15 ATOM 15 N LIG 1 -2.673 0.297 1.078 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.345 0.335 1.836 0.00 0.00 +0.155 HD BRANCH 15 17 ATOM 17 C LIG 1 -1.738 1.271 1.011 0.00 0.00 +0.146 A ATOM 18 N LIG 1 -0.764 1.416 0.108 0.00 0.00 -0.158 NA ATOM 19 N LIG 1 -0.114 2.528 0.483 0.00 0.00 -0.280 N ATOM 20 H LIG 1 0.712 2.812 -0.045 0.00 0.00 +0.189 HD ATOM 21 C LIG 1 -0.659 3.139 1.576 0.00 0.00 +0.035 A ATOM 22 C LIG 1 -0.094 4.378 2.149 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -1.728 2.349 1.933 0.00 0.00 +0.068 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 4 24 ATOM 24 S LIG 1 0.106 -3.507 -0.833 0.00 0.00 -0.047 S BRANCH 24 25 ATOM 25 C LIG 1 1.192 -2.105 -0.653 0.00 0.00 +0.051 A ATOM 26 C LIG 1 1.892 -1.882 0.538 0.00 0.00 +0.139 A ATOM 27 F LIG 1 1.827 -2.769 1.543 0.00 0.00 -0.204 F ATOM 28 C LIG 1 2.650 -0.730 0.724 0.00 0.00 +0.066 A ATOM 29 C LIG 1 2.705 0.213 -0.301 0.00 0.00 +0.091 A ATOM 30 C LIG 1 2.035 0.001 -1.511 0.00 0.00 +0.028 A ATOM 31 C LIG 1 1.288 -1.165 -1.688 0.00 0.00 +0.020 A BRANCH 29 32 ATOM 32 S LIG 1 3.537 1.761 -0.040 0.00 0.00 +0.001 S ATOM 33 O LIG 1 4.057 1.753 1.314 0.00 0.00 -0.169 OA ATOM 34 O LIG 1 2.600 2.794 -0.458 0.00 0.00 -0.169 OA BRANCH 32 35 ATOM 35 C LIG 1 4.903 1.691 -1.195 0.00 0.00 +0.209 C BRANCH 35 36 ATOM 36 C LIG 1 5.775 2.901 -0.986 0.00 0.00 +0.011 A ATOM 37 C LIG 1 6.900 2.817 -0.156 0.00 0.00 +0.158 A ATOM 38 F LIG 1 7.182 1.644 0.428 0.00 0.00 -0.203 F ATOM 39 C LIG 1 7.692 3.940 0.062 0.00 0.00 +0.161 A ATOM 40 C LIG 1 7.378 5.171 -0.526 0.00 0.00 +0.036 A ATOM 41 C LIG 1 6.258 5.260 -1.352 0.00 0.00 +0.003 A ATOM 42 C LIG 1 5.462 4.134 -1.583 0.00 0.00 +0.008 A BRANCH 39 43 ATOM 43 N LIG 1 8.864 3.835 0.907 0.00 0.00 +0.059 N ATOM 44 O LIG 1 9.091 4.781 1.675 0.00 0.00 -0.126 OA ATOM 45 O LIG 1 9.582 2.836 0.776 0.00 0.00 -0.126 OA ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10