REMARK Name = BDB045081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.453 1.985 -2.443 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -2.136 1.103 -1.436 0.00 0.00 +0.067 A ATOM 3 N LIG 1 -2.944 0.385 -0.631 0.00 0.00 -0.315 N ATOM 4 H LIG 1 -3.950 0.477 -0.717 0.00 0.00 +0.152 HD ATOM 5 C LIG 1 -2.450 -0.389 0.418 0.00 0.00 +0.016 C ATOM 6 C LIG 1 -3.481 -1.045 1.306 0.00 0.00 +0.051 C ATOM 7 C LIG 1 -2.913 -2.245 2.050 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -1.626 -1.880 2.761 0.00 0.00 +0.080 C ATOM 9 C LIG 1 -0.614 -1.296 1.802 0.00 0.00 +0.162 C ATOM 10 O LIG 1 0.595 -1.390 2.038 0.00 0.00 -0.292 OA ATOM 11 C LIG 1 -1.116 -0.541 0.613 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.069 0.084 -0.319 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -0.728 1.011 -1.315 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.192 1.898 -2.228 0.00 0.00 +0.089 A ATOM 15 N LIG 1 -1.236 2.465 -2.914 0.00 0.00 -0.354 N ATOM 16 H LIG 1 -1.147 3.154 -3.655 0.00 0.00 +0.166 HD ENDROOT BRANCH 12 17 ATOM 17 C LIG 1 0.762 -0.947 -1.030 0.00 0.00 +0.118 A ATOM 18 O LIG 1 1.972 -1.211 -0.467 0.00 0.00 -0.452 OA ATOM 19 C LIG 1 2.570 -2.212 -1.162 0.00 0.00 +0.169 A ATOM 20 C LIG 1 1.749 -2.571 -2.215 0.00 0.00 +0.057 A ATOM 21 C LIG 1 0.587 -1.755 -2.133 0.00 0.00 +0.047 A BRANCH 19 22 ATOM 22 S LIG 1 4.106 -2.900 -0.696 0.00 0.00 -0.014 S BRANCH 22 23 ATOM 23 C LIG 1 4.557 -1.783 0.552 0.00 0.00 +0.175 A ATOM 24 N LIG 1 3.729 -1.492 1.607 0.00 0.00 -0.333 N ATOM 25 H LIG 1 2.763 -1.798 1.702 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 4.373 -0.575 2.408 0.00 0.00 +0.069 A ATOM 27 C LIG 1 5.605 -0.379 1.783 0.00 0.00 +0.110 A ATOM 28 C LIG 1 6.528 0.553 2.326 0.00 0.00 +0.052 A ATOM 29 C LIG 1 6.163 1.221 3.510 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.917 0.998 4.117 0.00 0.00 +0.004 A ATOM 31 C LIG 1 3.988 0.092 3.575 0.00 0.00 +0.028 A ATOM 32 N LIG 1 5.709 -1.147 0.638 0.00 0.00 -0.220 NA BRANCH 28 33 ATOM 33 N LIG 1 7.781 0.810 1.728 0.00 0.00 -0.356 N ATOM 34 H LIG 1 7.915 1.804 1.551 0.00 0.00 +0.142 HD ATOM 35 H LIG 1 7.851 0.264 0.867 0.00 0.00 +0.142 HD ENDBRANCH 28 33 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 12 17 BRANCH 1 36 ATOM 36 C LIG 1 -3.705 2.427 -2.999 0.00 0.00 +0.357 C ATOM 37 O LIG 1 -3.801 3.231 -3.918 0.00 0.00 -0.243 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.757 1.819 -2.371 0.00 0.00 -0.460 OA BRANCH 38 40 ATOM 39 C LIG 1 -6.445 1.289 -4.034 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -6.060 2.178 -2.863 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 7