REMARK Name = BDB039742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.573 -0.145 -0.113 0.00 0.00 +0.298 C ATOM 2 N LIG 1 2.656 -0.863 -0.634 0.00 0.00 -0.179 N ATOM 3 H LIG 1 2.551 -1.601 -1.316 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 1.724 0.803 0.643 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -4.199 -0.753 -1.414 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -3.210 0.012 -0.775 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -1.898 -0.451 -0.861 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -1.515 -1.601 -1.533 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -0.108 -1.696 -1.364 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.290 -0.604 -0.608 0.00 0.00 +0.192 A ATOM 11 C LIG 1 -2.503 -2.361 -2.177 0.00 0.00 +0.013 A ATOM 12 O LIG 1 -0.814 0.153 -0.305 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 -3.833 -1.919 -2.110 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 -5.790 0.649 -2.430 0.00 0.00 +0.129 C ATOM 15 N LIG 1 -5.571 -0.393 -1.415 0.00 0.00 -0.330 N BRANCH 15 16 ATOM 16 C LIG 1 -6.124 -0.082 -0.080 0.00 0.00 +0.073 C ATOM 17 C LIG 1 -7.649 0.071 -0.124 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -8.125 -0.196 1.302 0.00 0.00 +0.002 C ATOM 19 C LIG 1 -6.990 -0.942 1.995 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.972 -1.246 0.905 0.00 0.00 +0.022 C ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 21 ATOM 21 S LIG 1 4.199 -0.776 -0.021 0.00 0.00 +0.075 S ATOM 22 O LIG 1 4.958 -1.706 -0.834 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 4.085 -0.941 1.409 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 4.796 0.851 -0.424 0.00 0.00 +0.116 A ATOM 25 C LIG 1 5.857 1.424 0.305 0.00 0.00 +0.009 A ATOM 26 C LIG 1 6.262 2.729 -0.041 0.00 0.00 +0.010 A ATOM 27 C LIG 1 5.650 3.432 -1.081 0.00 0.00 +0.001 A ATOM 28 C LIG 1 4.623 2.840 -1.808 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.198 1.552 -1.486 0.00 0.00 +0.029 A BRANCH 25 30 ATOM 30 C LIG 1 6.595 0.733 1.370 0.00 0.00 -0.016 A ATOM 31 C LIG 1 6.401 1.077 2.717 0.00 0.00 +0.008 A ATOM 32 C LIG 1 7.116 0.432 3.729 0.00 0.00 +0.001 A ATOM 33 C LIG 1 8.037 -0.562 3.407 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.244 -0.913 2.075 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.529 -0.269 1.063 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 21 24 ENDBRANCH 2 21 TORSDOF 6