REMARK Name = BDB009761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.693 0.469 0.961 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.648 0.317 0.348 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.563 -0.644 1.159 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.847 -1.896 1.694 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.645 -2.021 1.346 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.872 -2.543 -0.087 0.00 0.00 +0.021 C ATOM 7 C LIG 1 1.335 -0.651 1.502 0.00 0.00 +0.223 C ATOM 8 O LIG 1 2.424 -0.580 2.072 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.379 1.652 0.149 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.658 2.506 1.231 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.338 3.709 1.029 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.747 4.066 -0.253 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.582 5.546 -0.502 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.483 3.232 -1.335 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.804 2.030 -1.136 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.838 -1.015 0.404 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.085 -0.583 0.890 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.258 -0.885 0.197 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.774 -0.338 0.803 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.212 -1.621 -0.984 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.983 -2.061 -1.474 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.804 -1.761 -0.786 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.552 1.602 0.480 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 C LIG 1 2.061 1.343 -0.942 0.00 0.00 +0.062 A ATOM 25 N LIG 1 2.703 0.173 -1.189 0.00 0.00 -0.246 NA ATOM 26 C LIG 1 3.159 -0.076 -2.451 0.00 0.00 +0.144 A ATOM 27 C LIG 1 2.936 0.817 -3.497 0.00 0.00 +0.032 A ATOM 28 C LIG 1 2.268 2.010 -3.238 0.00 0.00 +0.004 A ATOM 29 C LIG 1 1.835 2.282 -1.946 0.00 0.00 +0.025 A BRANCH 26 30 ATOM 30 C LIG 1 3.866 -1.395 -2.742 0.00 0.00 +0.434 C ATOM 31 F LIG 1 3.004 -2.347 -3.211 0.00 0.00 -0.164 F ATOM 32 F LIG 1 4.830 -1.274 -3.704 0.00 0.00 -0.164 F ATOM 33 F LIG 1 4.489 -1.952 -1.667 0.00 0.00 -0.164 F ENDBRANCH 26 30 ENDBRANCH 23 24 BRANCH 23 35 ATOM 34 C LIG 1 3.198 3.449 1.150 0.00 0.00 +0.006 C ATOM 35 C LIG 1 2.695 2.034 1.428 0.00 0.00 +0.025 C ENDBRANCH 23 35 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 1.336 -3.008 2.332 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 0.777 -4.404 2.305 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -0.303 -4.759 2.745 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 1.597 -5.288 1.709 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 1.120 -6.141 1.770 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9