REMARK Name = BDB044970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.647 3.050 2.189 0.00 0.00 +0.021 C ATOM 2 C LIG 1 0.859 1.637 1.601 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.313 1.304 0.675 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -1.397 1.866 0.858 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.143 0.291 -0.281 0.00 0.00 -0.288 N ATOM 6 C LIG 1 1.211 -0.133 -0.756 0.00 0.00 +0.114 C ATOM 7 C LIG 1 2.418 0.307 0.127 0.00 0.00 +0.045 C ATOM 8 C LIG 1 2.147 1.663 0.772 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 1.320 -1.635 -1.020 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.107 -2.578 0.002 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.245 -3.946 -0.247 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.611 -4.385 -1.516 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.780 -6.069 -1.824 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.845 -3.468 -2.537 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.705 -2.100 -2.289 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 3.733 0.326 -0.653 0.00 0.00 -0.041 A ATOM 17 C LIG 1 4.744 -0.592 -0.322 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.944 -0.610 -1.033 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 7.167 -1.748 -0.621 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 6.159 0.285 -2.078 0.00 0.00 +0.020 A ATOM 21 C LIG 1 5.167 1.204 -2.415 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.962 1.224 -1.708 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 -1.351 -0.002 -1.114 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 -1.089 0.288 -2.583 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.861 1.704 -3.055 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.132 0.992 -3.418 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.968 -1.390 -0.943 0.00 0.00 +0.208 C BRANCH 27 28 ATOM 28 S LIG 1 -2.687 -1.659 0.669 0.00 0.00 +0.034 S ATOM 29 O LIG 1 -3.429 -2.903 0.630 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -1.667 -1.453 1.677 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 -3.817 -0.406 0.783 0.00 0.00 -0.177 NA ATOM 32 C LIG 1 -4.118 0.052 2.173 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -4.958 1.333 2.117 0.00 0.00 +0.177 C ATOM 34 O LIG 1 -6.177 1.127 1.385 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -5.886 0.725 0.039 0.00 0.00 +0.177 C ATOM 36 C LIG 1 -5.085 -0.582 0.011 0.00 0.00 +0.137 C ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 37 ATOM 37 C LIG 1 0.817 0.598 2.742 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 1.932 0.754 3.741 0.00 0.00 +0.306 C ATOM 39 O LIG 1 3.082 0.398 3.530 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 1.558 1.351 4.892 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 0.610 1.578 4.943 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 10