REMARK Name = BDB009736 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.364 -0.483 -0.729 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.344 0.506 -0.204 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.619 -0.138 0.419 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.989 -1.413 -0.335 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.850 -2.449 -0.336 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.005 -3.293 -1.624 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.456 -1.823 -0.399 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.537 -2.541 -0.245 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.729 1.465 0.818 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.758 2.850 0.584 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.216 3.742 1.512 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.350 3.260 2.689 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.021 4.359 3.829 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.374 1.893 2.948 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.165 1.000 2.020 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.796 0.830 0.484 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.396 1.353 -0.673 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.462 2.249 -0.572 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.178 2.883 -2.002 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.947 2.636 0.674 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.362 2.122 1.830 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.295 1.226 1.736 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.902 -0.040 -1.389 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 1.823 1.320 -3.377 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.664 1.085 -2.420 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.043 0.264 -0.367 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 3.433 0.149 -0.874 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 4.396 0.750 0.072 0.00 0.00 +0.107 C ATOM 29 C LIG 1 4.964 -0.216 1.095 0.00 0.00 +0.181 C ATOM 30 S LIG 1 5.968 -1.429 0.267 0.00 0.00 -0.029 S ATOM 31 O LIG 1 7.306 -0.887 0.127 0.00 0.00 -0.174 OA ATOM 32 O LIG 1 5.751 -2.705 0.922 0.00 0.00 -0.174 OA ATOM 33 C LIG 1 5.245 -1.514 -1.355 0.00 0.00 +0.181 C ATOM 34 C LIG 1 3.755 -1.241 -1.255 0.00 0.00 +0.107 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.909 -3.425 0.862 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.433 -2.843 2.170 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.186 -2.393 3.020 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.091 -2.824 2.314 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 0.408 -3.130 1.518 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9