REMARK Name = BDB036335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.461 -0.811 -0.919 0.00 0.00 -0.017 A ATOM 2 C LIG 1 -0.664 -0.845 -2.320 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.191 -0.179 -3.204 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.222 -0.348 -4.570 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -1.347 -1.124 -4.697 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.293 0.538 -2.674 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.553 0.578 -1.299 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -1.923 -1.656 -3.188 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.657 -0.087 -0.448 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.364 -1.516 0.075 0.00 0.00 +0.145 C BRANCH 10 22 ATOM 11 C LIG 1 -3.428 0.553 2.019 0.00 0.00 +0.191 C ATOM 12 O LIG 1 -4.837 0.350 2.212 0.00 0.00 -0.470 OA ATOM 13 C LIG 1 -5.623 -0.116 1.212 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -5.376 -1.226 0.426 0.00 0.00 +0.168 A ATOM 15 C LIG 1 -6.310 -1.619 -0.539 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -7.475 -0.881 -0.680 0.00 0.00 +0.061 A ATOM 17 C LIG 1 -7.658 0.215 0.144 0.00 0.00 +0.134 A ATOM 18 CL LIG 1 -8.653 -1.315 -1.848 0.00 0.00 -0.082 Cl ATOM 19 S LIG 1 -3.892 -2.118 0.621 0.00 0.00 +0.066 S ATOM 20 O LIG 1 -3.886 -3.207 -0.333 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 -3.674 -2.384 2.024 0.00 0.00 -0.153 OA ATOM 22 N LIG 1 -2.749 -0.982 0.092 0.00 0.00 -0.169 NA ATOM 23 N LIG 1 -6.760 0.609 1.081 0.00 0.00 -0.218 NA ATOM 24 C LIG 1 -2.873 0.425 0.586 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -3.765 3.102 1.867 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.107 1.944 2.608 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.726 1.347 -0.685 0.00 0.00 +0.061 C BRANCH 27 28 ATOM 28 C LIG 1 3.589 0.547 0.300 0.00 0.00 -0.016 A ATOM 29 C LIG 1 4.082 -0.768 0.075 0.00 0.00 -0.014 A ATOM 30 C LIG 1 3.799 -1.580 -1.153 0.00 0.00 +0.046 C ATOM 31 C LIG 1 4.854 -1.321 1.119 0.00 0.00 +0.135 A ATOM 32 N LIG 1 5.456 -2.548 1.258 0.00 0.00 -0.128 NA ATOM 33 N LIG 1 6.070 -2.580 2.437 0.00 0.00 -0.063 NA ATOM 34 N LIG 1 5.862 -1.386 3.030 0.00 0.00 -0.230 N ATOM 35 C LIG 1 6.416 -1.117 4.327 0.00 0.00 +0.176 C ATOM 36 C LIG 1 5.098 -0.564 2.254 0.00 0.00 +0.179 A ATOM 37 N LIG 1 4.678 0.685 2.521 0.00 0.00 -0.234 NA ATOM 38 C LIG 1 3.936 1.190 1.507 0.00 0.00 +0.117 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.570 2.265 -1.593 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 4.664 1.591 -2.371 0.00 0.00 +0.306 C ATOM 41 O LIG 1 5.761 1.275 -1.945 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 4.344 1.366 -3.658 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 5.149 0.943 -4.029 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 8