REMARK Name = BDB009798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.914 0.768 0.192 0.00 0.00 -0.288 N ATOM 2 C LIG 1 1.531 -0.576 0.072 0.00 0.00 +0.114 C ATOM 3 C LIG 1 3.072 -0.502 -0.173 0.00 0.00 +0.045 C ATOM 4 C LIG 1 3.526 0.639 -1.101 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.412 1.528 -1.674 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.726 0.855 -2.877 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.375 1.825 -0.587 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.898 2.962 -0.502 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.287 -1.476 1.292 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.731 -1.114 2.575 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.541 -1.970 3.663 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.905 -3.194 3.479 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.664 -4.243 4.820 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.461 -3.573 2.215 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.655 -2.720 1.127 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.680 -1.835 -0.606 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.298 -2.474 -1.796 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.865 -3.698 -2.155 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.377 -4.466 -3.616 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.818 -4.303 -1.342 0.00 0.00 +0.020 A ATOM 21 C LIG 1 5.209 -3.680 -0.159 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.645 -2.456 0.206 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.482 0.880 0.722 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -0.510 1.823 1.918 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.484 1.307 3.338 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.738 1.920 2.795 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.499 1.340 -0.375 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 -2.817 0.618 -0.242 0.00 0.00 -0.206 N BRANCH 28 29 ATOM 29 C LIG 1 -3.979 1.464 -0.401 0.00 0.00 +0.054 A ATOM 30 C LIG 1 -4.899 1.533 0.644 0.00 0.00 +0.063 A ATOM 31 C LIG 1 -6.026 2.335 0.511 0.00 0.00 +0.125 A ATOM 32 F LIG 1 -6.908 2.399 1.517 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -6.256 3.069 -0.647 0.00 0.00 +0.038 A ATOM 34 C LIG 1 -5.341 2.999 -1.696 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -4.204 2.197 -1.573 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 S LIG 1 -2.873 -0.855 -1.132 0.00 0.00 +0.045 S ATOM 37 O LIG 1 -1.578 -1.496 -1.004 0.00 0.00 -0.155 OA ATOM 38 O LIG 1 -3.417 -0.597 -2.448 0.00 0.00 -0.155 OA BRANCH 36 40 ATOM 39 C LIG 1 -3.600 -2.094 1.225 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -4.052 -1.825 -0.196 0.00 0.00 +0.185 C ENDBRANCH 36 40 ENDBRANCH 28 36 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 3.071 2.866 -2.120 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 2.281 3.696 -3.109 0.00 0.00 +0.306 C ATOM 43 O LIG 1 2.587 3.800 -4.288 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 1.208 4.323 -2.587 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 1.040 4.092 -1.640 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12