REMARK Name = BDB008538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.891 -0.557 -0.438 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.743 0.188 -0.685 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.235 -0.671 -1.152 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.407 -1.893 -1.235 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.159 -3.021 -1.686 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.429 -2.840 -2.063 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.140 -1.689 -2.014 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.570 -0.565 -1.537 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.694 -1.814 -0.803 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.513 -0.360 0.587 0.00 0.00 -0.041 A ATOM 11 C LIG 1 4.323 -0.824 0.012 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.158 -0.070 0.133 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.116 1.103 0.804 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.271 1.537 1.356 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.474 0.855 1.274 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 6.704 -2.499 1.179 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.810 -1.139 0.485 0.00 0.00 +0.013 C ATOM 18 C LIG 1 7.256 -1.303 -0.970 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.138 -4.061 -2.588 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -1.669 -5.178 -2.731 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.432 -3.834 -2.917 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.746 -4.704 -3.237 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.301 0.611 -1.468 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.988 1.245 -0.745 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.763 0.535 -1.556 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.251 1.854 -2.163 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.380 0.367 -0.165 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.237 -1.016 0.534 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.642 -0.780 1.123 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -5.916 0.125 -0.095 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.614 1.638 -0.597 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 C LIG 1 -0.095 2.066 0.659 0.00 0.00 +0.010 A ATOM 33 S LIG 1 -1.223 3.357 0.588 0.00 0.00 -0.088 S ATOM 34 C LIG 1 -1.604 3.227 2.251 0.00 0.00 +0.092 A ATOM 35 C LIG 1 -0.859 2.235 2.858 0.00 0.00 +0.020 A ATOM 36 C LIG 1 0.013 1.575 1.946 0.00 0.00 +0.013 A BRANCH 34 37 ATOM 37 C LIG 1 -2.627 4.130 2.858 0.00 0.00 +0.424 C ATOM 38 F LIG 1 -3.847 3.975 2.283 0.00 0.00 -0.165 F ATOM 39 F LIG 1 -2.293 5.441 2.737 0.00 0.00 -0.165 F ATOM 40 F LIG 1 -2.790 3.891 4.186 0.00 0.00 -0.165 F ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10