REMARK Name = BDB053080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.928 -1.742 0.221 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.503 -1.428 0.099 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.070 -2.205 1.282 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.031 -2.742 2.039 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.236 -3.498 3.179 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.554 -3.730 3.569 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.621 -3.223 2.808 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.385 -2.465 1.654 0.00 0.00 +0.009 A ATOM 9 C LIG 1 1.234 -2.435 1.374 0.00 0.00 +0.250 C ATOM 10 O LIG 1 2.324 -2.786 1.784 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -1.037 -1.907 -1.263 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.149 -3.284 -1.553 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.609 -3.727 -2.796 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.954 -2.802 -3.776 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.519 -3.346 -5.307 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.834 -1.439 -3.527 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.373 -0.997 -2.283 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 1.946 -1.286 -0.708 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 3.242 2.807 -0.156 0.00 0.00 +0.008 A ATOM 20 C LIG 1 2.681 2.399 -1.369 0.00 0.00 +0.015 A ATOM 21 C LIG 1 2.260 1.078 -1.545 0.00 0.00 +0.006 A ATOM 22 C LIG 1 2.384 0.145 -0.506 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.951 0.560 0.706 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.369 1.882 0.882 0.00 0.00 +0.015 A BRANCH 19 26 ATOM 25 C LIG 1 5.075 4.593 -1.142 0.00 0.00 +0.090 C ATOM 26 S LIG 1 3.763 4.492 0.104 0.00 0.00 -0.129 S ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 27 ATOM 27 O LIG 1 -0.599 -0.010 0.263 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.849 0.510 0.712 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -1.892 2.027 0.602 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -0.653 2.824 0.966 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -1.086 2.735 -0.471 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -3.235 2.613 0.960 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -3.517 2.347 2.326 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -2.804 2.764 2.843 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 9