REMARK Name = BDB056663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.131 0.627 0.345 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.879 -0.551 0.838 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.426 -0.416 0.750 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.847 0.191 -0.596 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.078 1.458 -1.013 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.520 2.695 -0.208 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.564 1.309 -0.794 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.236 1.872 -1.544 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.412 -1.859 0.186 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.272 -2.013 -1.204 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.160 -3.225 -1.752 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.453 -4.299 -0.916 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.993 -5.785 -1.592 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.314 -4.173 0.462 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.119 -2.963 1.010 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.133 0.245 1.935 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.494 1.089 2.853 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.201 1.651 3.921 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.386 2.688 5.027 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.554 1.383 4.096 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.208 0.547 3.196 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.504 -0.016 2.129 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 24 ATOM 23 C LIG 1 1.567 0.579 2.215 0.00 0.00 +0.030 C ATOM 24 C LIG 1 1.312 0.808 0.721 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 2.259 -0.011 -0.169 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 S LIG 1 3.973 0.459 0.017 0.00 0.00 -0.024 S ATOM 27 O LIG 1 4.477 -0.251 1.180 0.00 0.00 -0.174 OA ATOM 28 O LIG 1 4.057 1.906 -0.034 0.00 0.00 -0.174 OA BRANCH 26 29 ATOM 29 C LIG 1 4.832 -0.210 -1.457 0.00 0.00 +0.080 C ATOM 30 C LIG 1 4.390 0.539 -2.723 0.00 0.00 +0.035 C ATOM 31 C LIG 1 4.541 -1.709 -1.606 0.00 0.00 +0.035 C ATOM 32 C LIG 1 6.344 -0.004 -1.259 0.00 0.00 +0.035 C ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 5 33 ATOM 33 C LIG 1 -2.302 1.730 -2.523 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.749 1.848 -2.912 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.479 2.804 -2.717 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.220 0.735 -3.505 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -5.153 0.956 -3.714 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9