REMARK Name = BDB039721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.359 0.852 0.796 0.00 0.00 +0.079 S ATOM 2 O LIG 1 -2.537 2.287 0.793 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.627 0.021 1.950 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.897 -0.901 -1.286 0.00 0.00 +0.148 A ATOM 5 C LIG 1 -3.370 0.174 -0.515 0.00 0.00 +0.158 A ATOM 6 C LIG 1 -4.649 0.717 -0.776 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -5.377 0.204 -1.871 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -4.870 -0.819 -2.671 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -3.632 -1.375 -2.377 0.00 0.00 +0.048 A BRANCH 6 10 ATOM 10 C LIG 1 -5.303 1.742 0.052 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -5.801 1.422 1.326 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -6.443 2.393 2.095 0.00 0.00 +0.042 A ATOM 13 CL LIG 1 -7.057 1.981 3.650 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -6.602 3.690 1.612 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.114 4.021 0.349 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.473 3.052 -0.426 0.00 0.00 +0.008 A ENDBRANCH 6 10 BRANCH 4 17 ATOM 17 O LIG 1 -1.683 -1.489 -1.030 0.00 0.00 -0.490 OA BRANCH 17 19 ATOM 18 C LIG 1 -0.524 -3.226 0.137 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -1.869 -2.768 -0.395 0.00 0.00 +0.226 C ENDBRANCH 17 19 ENDBRANCH 4 17 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 -0.794 0.579 0.303 0.00 0.00 -0.179 N ATOM 21 H LIG 1 -0.698 -0.082 -0.459 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.309 0.901 1.106 0.00 0.00 +0.298 C ATOM 23 O LIG 1 0.208 1.523 2.153 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 1.565 0.414 0.564 0.00 0.00 +0.192 A ATOM 25 O LIG 1 2.689 0.559 1.337 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 3.738 0.038 0.648 0.00 0.00 +0.138 A ATOM 27 C LIG 1 3.314 -0.449 -0.575 0.00 0.00 +0.021 A ATOM 28 C LIG 1 4.269 -1.029 -1.418 0.00 0.00 +0.013 A ATOM 29 C LIG 1 5.608 -1.085 -0.980 0.00 0.00 +0.024 A ATOM 30 C LIG 1 6.043 -0.574 0.262 0.00 0.00 +0.033 A ATOM 31 C LIG 1 5.059 -0.007 1.098 0.00 0.00 +0.070 A ATOM 32 C LIG 1 1.917 -0.201 -0.628 0.00 0.00 +0.063 A BRANCH 30 33 ATOM 33 N LIG 1 7.383 -0.663 0.666 0.00 0.00 -0.336 N ATOM 34 C LIG 1 8.411 -0.993 -0.319 0.00 0.00 +0.129 C ATOM 35 C LIG 1 7.832 0.125 1.813 0.00 0.00 +0.129 C ENDBRANCH 30 33 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 7