REMARK Name = BDB045719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.731 2.542 -0.391 0.00 0.00 -0.266 N ATOM 2 H LIG 1 -1.404 1.936 -0.835 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 0.540 2.071 -0.179 0.00 0.00 +0.307 C ATOM 4 N LIG 1 0.703 0.695 -0.393 0.00 0.00 -0.285 N ATOM 5 O LIG 1 1.486 2.765 0.189 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -2.424 6.365 0.196 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -3.166 5.328 -0.373 0.00 0.00 +0.093 A ATOM 8 C LIG 1 -2.583 4.067 -0.560 0.00 0.00 +0.145 A ATOM 9 C LIG 1 -1.243 3.842 -0.173 0.00 0.00 +0.077 A ATOM 10 C LIG 1 -0.512 4.880 0.400 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -1.103 6.133 0.581 0.00 0.00 +0.047 A BRANCH 6 13 ATOM 12 C LIG 1 -4.191 7.951 0.020 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -2.868 7.637 0.434 0.00 0.00 -0.495 OA ENDBRANCH 6 13 BRANCH 8 14 ATOM 14 O LIG 1 -3.224 2.975 -1.103 0.00 0.00 -0.493 OA ATOM 15 C LIG 1 -4.549 3.168 -1.585 0.00 0.00 +0.277 C ENDBRANCH 8 14 ENDBRANCH 1 9 BRANCH 4 16 ATOM 16 C LIG 1 -0.385 -0.251 -0.674 0.00 0.00 +0.114 C BRANCH 16 17 ATOM 17 C LIG 1 -1.231 -0.581 0.562 0.00 0.00 +0.054 C BRANCH 17 18 ATOM 18 C LIG 1 -2.522 -1.262 0.184 0.00 0.00 -0.046 A ATOM 19 C LIG 1 -3.723 -0.544 0.178 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -4.920 -1.167 -0.192 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -4.946 -2.519 -0.570 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -3.735 -3.229 -0.561 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.537 -2.610 -0.188 0.00 0.00 +0.004 A BRANCH 21 24 ATOM 24 C LIG 1 -6.205 -3.174 -0.963 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -6.326 -3.819 -2.206 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -7.520 -4.442 -2.581 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -8.612 -4.433 -1.717 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.513 -3.800 -0.480 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -7.319 -3.174 -0.107 0.00 0.00 +0.008 A ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 BRANCH 4 30 ATOM 30 C LIG 1 2.027 0.131 -0.102 0.00 0.00 +0.114 C BRANCH 30 31 ATOM 31 C LIG 1 2.270 -0.090 1.395 0.00 0.00 +0.054 C BRANCH 31 32 ATOM 32 C LIG 1 3.651 -0.635 1.665 0.00 0.00 -0.046 A ATOM 33 C LIG 1 4.758 0.224 1.672 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.040 -0.274 1.917 0.00 0.00 +0.015 A ATOM 35 C LIG 1 6.235 -1.638 2.145 0.00 0.00 +0.009 A ATOM 36 C LIG 1 5.131 -2.495 2.157 0.00 0.00 +0.015 A ATOM 37 C LIG 1 3.848 -2.000 1.908 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 S LIG 1 7.863 -2.271 2.497 0.00 0.00 -0.108 S BRANCH 38 39 ATOM 39 C LIG 1 8.506 -2.641 0.792 0.00 0.00 +0.112 C ATOM 40 C LIG 1 9.960 -3.104 0.953 0.00 0.00 +0.034 C ATOM 41 C LIG 1 7.687 -3.772 0.157 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 8.528 -1.361 -0.048 0.00 0.00 +0.321 C ATOM 43 O LIG 1 8.964 -0.268 0.287 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 O LIG 1 8.060 -1.513 -1.306 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 8.147 -0.613 -1.688 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 14