REMARK Name = BDB044952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.451 1.453 1.200 0.00 0.00 +0.192 A ATOM 2 N LIG 1 0.667 1.001 0.214 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.655 1.221 0.300 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.193 1.919 1.352 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -0.298 2.340 2.301 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -0.832 3.228 3.670 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 1.023 2.127 2.264 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -1.409 0.749 -0.773 0.00 0.00 -0.299 N ATOM 9 H LIG 1 -0.791 0.354 -1.480 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.736 0.302 -0.888 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -3.296 0.221 -2.174 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -4.623 -0.174 -2.362 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -5.419 -0.474 -1.260 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -4.877 -0.420 0.024 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.547 -0.023 0.205 0.00 0.00 +0.027 A BRANCH 13 16 ATOM 16 O LIG 1 -6.706 -0.889 -1.512 0.00 0.00 -0.456 OA BRANCH 16 17 ATOM 17 C LIG 1 -7.704 -0.362 -0.723 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -7.840 1.010 -0.500 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -8.896 1.483 0.281 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -9.819 0.588 0.822 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -9.694 -0.780 0.578 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.640 -1.256 -0.203 0.00 0.00 +0.046 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 S LIG 1 3.204 1.189 1.066 0.00 0.00 -0.071 S BRANCH 23 24 ATOM 24 C LIG 1 3.242 -0.083 -0.266 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 2.862 0.524 -1.614 0.00 0.00 +0.318 C ATOM 26 O LIG 1 2.297 -0.105 -2.500 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 3.271 1.803 -1.799 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 3.675 2.177 -0.990 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 4.638 -0.714 -0.390 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 5.005 -1.615 0.796 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 6.357 -2.320 0.625 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 7.532 -1.624 1.320 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 8.406 -0.281 -0.663 0.00 0.00 +0.004 C ATOM 34 C LIG 1 7.924 -0.249 0.779 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13