REMARK Name = BDB009668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.350 0.794 -0.451 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.520 -0.201 0.235 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.924 0.312 0.657 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.846 1.772 1.104 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.255 2.668 0.009 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.155 4.103 0.571 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.150 2.170 -0.336 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.035 2.981 -0.614 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.682 -1.483 -0.589 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.551 -2.739 0.029 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.709 -3.915 -0.708 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.004 -3.846 -2.067 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.195 -5.295 -2.974 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.150 -2.612 -2.695 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.994 -1.436 -1.959 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.565 -0.548 1.743 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.744 -1.257 1.455 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.337 -2.067 2.424 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.773 -2.937 2.049 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.772 -2.182 3.691 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.607 -1.480 3.993 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.007 -0.669 3.027 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.726 0.335 -0.835 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 2.895 -0.231 -3.046 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.074 0.793 -2.271 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.790 0.745 0.222 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 4.054 -0.040 0.057 0.00 0.00 -0.183 NA ATOM 28 C LIG 1 5.204 0.838 -0.284 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 4.423 -1.165 1.286 0.00 0.00 +0.029 S ATOM 30 O LIG 1 5.689 -1.783 0.956 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 4.215 -0.514 2.561 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 3.153 -2.391 1.058 0.00 0.00 +0.215 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -2.037 2.689 -1.322 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.491 3.047 -1.165 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.349 2.241 -0.841 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.764 4.348 -1.394 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -2.996 4.894 -1.646 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10