REMARK Name = BDB013435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.469 -2.492 2.096 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -1.226 -3.619 1.754 0.00 0.00 +0.045 A ATOM 3 CL LIG 1 -0.575 -5.218 1.806 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -2.554 -3.480 1.344 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -3.144 -2.217 1.266 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -2.414 -1.070 1.601 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -1.081 -1.224 2.014 0.00 0.00 +0.010 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.978 -2.553 2.533 0.00 0.00 +0.145 C BRANCH 8 10 ATOM 9 C LIG 1 2.301 -2.907 0.492 0.00 0.00 +0.132 C ATOM 10 N LIG 1 1.875 -1.927 1.519 0.00 0.00 -0.175 NA BRANCH 10 11 ATOM 11 S LIG 1 3.131 -1.010 2.217 0.00 0.00 +0.061 S ATOM 12 O LIG 1 2.536 -0.045 3.117 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 4.143 -1.940 2.673 0.00 0.00 -0.153 OA BRANCH 11 14 ATOM 14 C LIG 1 3.768 -0.099 0.835 0.00 0.00 +0.109 A ATOM 15 C LIG 1 5.069 -0.331 0.382 0.00 0.00 +0.078 A ATOM 16 C LIG 1 5.549 0.405 -0.698 0.00 0.00 +0.164 A ATOM 17 O LIG 1 6.838 0.148 -1.091 0.00 0.00 -0.485 OA ATOM 18 C LIG 1 7.338 1.183 -1.945 0.00 0.00 +0.270 C ATOM 19 C LIG 1 6.316 1.535 -3.014 0.00 0.00 +0.270 C ATOM 20 O LIG 1 5.129 2.078 -2.423 0.00 0.00 -0.485 OA ATOM 21 C LIG 1 4.728 1.345 -1.334 0.00 0.00 +0.162 A ATOM 22 C LIG 1 3.438 1.587 -0.862 0.00 0.00 +0.051 A ATOM 23 C LIG 1 2.953 0.864 0.228 0.00 0.00 +0.032 A ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 -3.025 0.329 1.511 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 -3.297 0.719 0.056 0.00 0.00 -0.037 A ATOM 26 C LIG 1 -4.559 0.554 -0.548 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -4.726 0.905 -1.898 0.00 0.00 +0.113 A ATOM 28 N LIG 1 -5.831 0.836 -2.704 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -5.490 1.278 -3.907 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -4.190 1.624 -3.858 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -3.554 2.139 -5.040 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -3.651 1.408 -2.619 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -2.382 1.583 -2.062 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -2.231 1.224 -0.716 0.00 0.00 +0.006 A ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 -4.212 0.459 2.480 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -4.721 1.868 2.571 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -5.871 2.225 2.376 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.786 2.753 2.959 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -4.269 3.607 2.995 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 6 24 TORSDOF 9