REMARK Name = BDB020825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.493 -0.990 -0.712 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -1.497 -0.644 -1.665 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -2.795 -0.566 -1.219 0.00 0.00 -0.253 N ATOM 4 C LIG 1 -3.534 -0.198 -2.306 0.00 0.00 +0.232 A ATOM 5 N LIG 1 -2.754 -0.071 -3.355 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 -3.174 -0.808 0.107 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.250 -1.103 0.982 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -1.467 -0.348 -2.951 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 -0.942 -1.188 0.549 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 N LIG 1 3.770 -1.252 -1.610 0.00 0.00 -0.308 N ATOM 11 C LIG 1 3.253 -0.195 -0.728 0.00 0.00 +0.112 C ATOM 12 C LIG 1 1.946 -0.594 -0.041 0.00 0.00 +0.054 C ATOM 13 C LIG 1 0.936 -1.109 -1.031 0.00 0.00 -0.036 C ATOM 14 C LIG 1 1.377 -1.627 -2.192 0.00 0.00 -0.004 C ATOM 15 C LIG 1 2.812 -1.795 -2.591 0.00 0.00 +0.134 C BRANCH 10 16 ATOM 16 C LIG 1 5.150 -1.555 -1.731 0.00 0.00 +0.140 C ATOM 17 S LIG 1 5.742 -2.896 -2.552 0.00 0.00 -0.018 S BRANCH 16 20 ATOM 18 O LIG 1 8.031 -1.647 -0.728 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 7.347 -0.643 -0.883 0.00 0.00 +0.250 C ATOM 20 N LIG 1 5.971 -0.606 -1.110 0.00 0.00 -0.264 N ATOM 21 H LIG 1 5.597 0.323 -1.214 0.00 0.00 +0.157 HD BRANCH 19 22 ATOM 22 C LIG 1 7.999 0.686 -0.734 0.00 0.00 +0.037 A ATOM 23 C LIG 1 9.281 0.854 -1.269 0.00 0.00 +0.013 A ATOM 24 C LIG 1 9.928 2.086 -1.159 0.00 0.00 +0.001 A ATOM 25 C LIG 1 9.300 3.147 -0.508 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.030 2.977 0.045 0.00 0.00 +0.001 A ATOM 27 C LIG 1 7.378 1.747 -0.061 0.00 0.00 +0.013 A ENDBRANCH 19 22 ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 6 28 ATOM 28 N LIG 1 -4.507 -0.717 0.452 0.00 0.00 -0.310 N ATOM 29 H LIG 1 -5.189 -0.873 -0.282 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.973 -1.177 1.750 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 -6.388 -0.721 1.960 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.708 0.606 2.233 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.834 1.800 2.329 0.00 0.00 +0.080 C ATOM 34 C LIG 1 -6.830 2.786 2.939 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -8.175 2.345 2.638 0.00 0.00 -0.491 OA ATOM 36 C LIG 1 -8.029 1.005 2.392 0.00 0.00 +0.124 A ATOM 37 C LIG 1 -9.084 0.122 2.284 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -8.788 -1.214 2.015 0.00 0.00 +0.042 A ATOM 39 C LIG 1 -7.456 -1.621 1.857 0.00 0.00 +0.129 A ATOM 40 F LIG 1 -7.211 -2.910 1.581 0.00 0.00 -0.205 F ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 6 28 TORSDOF 7