REMARK Name = BDB009886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.070 0.473 -0.148 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.748 -0.754 0.078 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.108 -0.527 0.798 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.956 0.521 1.899 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.408 1.842 1.345 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.233 2.817 2.530 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.044 1.577 0.702 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.872 2.382 0.865 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -2.710 -1.812 1.362 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -3.947 -2.271 0.876 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.510 -3.454 1.364 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -6.021 -3.997 0.745 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.860 -4.197 2.341 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -2.643 -3.743 2.827 0.00 0.00 +0.125 A ATOM 15 F LIG 1 -2.004 -4.450 3.768 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.064 -2.567 2.353 0.00 0.00 +0.042 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.996 -1.545 -1.210 0.00 0.00 -0.026 A ATOM 18 C LIG 1 -0.622 -2.897 -1.288 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -0.866 -3.637 -2.448 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.488 -3.033 -3.537 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -1.787 -3.945 -4.964 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -1.870 -1.696 -3.477 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.628 -0.955 -2.317 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 1.359 0.294 -0.893 0.00 0.00 +0.092 C BRANCH 24 26 ATOM 25 C LIG 1 1.406 2.615 -2.101 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.399 1.098 -2.214 0.00 0.00 +0.020 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.639 0.462 -0.027 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.740 -0.340 -0.581 0.00 0.00 -0.193 NA ATOM 29 H LIG 1 3.774 -1.342 -0.402 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 5.193 0.371 -0.990 0.00 0.00 +0.029 S ATOM 31 O LIG 1 4.904 1.535 -1.796 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 6.022 -0.709 -1.476 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.826 0.896 0.601 0.00 0.00 +0.181 C ATOM 34 C LIG 1 7.203 1.517 0.465 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 35 ATOM 35 C LIG 1 -2.270 2.513 0.253 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -3.703 2.732 0.662 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -4.551 1.853 0.627 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.966 3.980 1.098 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -3.208 4.595 1.075 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11