REMARK Name = BDB009817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.026 -0.947 -0.131 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.030 0.078 -0.354 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.149 -0.039 0.730 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.729 -1.459 0.828 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.738 -2.597 0.522 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.969 -3.149 -0.904 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.278 -2.119 0.564 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.605 -2.799 1.091 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.525 1.524 -0.407 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.015 2.169 0.719 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.431 3.502 0.653 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.292 4.213 -0.535 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.805 5.852 -0.617 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.264 3.604 -1.656 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.676 2.271 -1.591 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.289 0.963 0.572 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.034 1.049 -0.616 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.059 1.988 -0.741 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.949 2.085 -2.210 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.363 2.848 0.311 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.638 2.766 1.498 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.610 1.830 1.629 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.449 -0.807 -0.574 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.661 -0.340 -2.045 0.00 0.00 +0.005 C ATOM 25 C LIG 1 0.904 -1.234 -3.035 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.145 -0.334 -2.440 0.00 0.00 +0.009 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.297 -0.049 0.481 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.576 -0.750 0.740 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 3.461 -1.714 1.074 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.698 0.055 1.706 0.00 0.00 +0.029 S ATOM 31 O LIG 1 3.976 0.971 2.561 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.559 -0.974 2.243 0.00 0.00 -0.158 OA BRANCH 30 34 ATOM 33 C LIG 1 6.748 1.764 1.120 0.00 0.00 +0.029 C ATOM 34 C LIG 1 5.616 0.983 0.483 0.00 0.00 +0.181 C ENDBRANCH 30 34 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.886 -3.755 1.548 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -3.261 -4.364 1.654 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.288 -3.992 1.113 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.272 -5.431 2.477 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.205 -5.733 2.473 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11