REMARK Name = BDB051937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.823 4.609 2.825 0.00 0.00 +0.035 C ATOM 2 C LIG 1 2.904 3.749 2.101 0.00 0.00 +0.090 C ATOM 3 N LIG 1 3.705 3.011 3.107 0.00 0.00 -0.306 NA ATOM 4 H LIG 1 3.078 2.613 3.801 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 4.529 4.073 3.692 0.00 0.00 +0.059 C ATOM 6 C LIG 1 5.117 4.751 2.461 0.00 0.00 +0.021 C ATOM 7 C LIG 1 3.650 5.056 4.484 0.00 0.00 +0.055 C ATOM 8 C LIG 1 4.029 4.568 1.403 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.264 5.371 3.862 0.00 0.00 -0.029 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.572 6.534 4.541 0.00 0.00 -0.021 A ATOM 11 C LIG 1 0.368 7.042 4.048 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.296 8.107 4.634 0.00 0.00 +0.004 A ATOM 13 C LIG 1 0.327 8.844 5.625 0.00 0.00 -0.047 A ATOM 14 C LIG 1 1.544 8.389 6.139 0.00 0.00 +0.004 A ATOM 15 C LIG 1 2.121 7.212 5.641 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 -0.269 10.179 5.955 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 -0.476 10.409 7.431 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 -0.987 11.816 7.670 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 -1.472 11.836 9.005 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.813 11.888 9.269 0.00 0.00 +0.177 A ATOM 21 C LIG 1 -3.179 11.651 10.606 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 -2.054 10.963 11.740 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 -4.488 11.891 11.033 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -4.853 11.642 12.300 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -5.456 12.352 10.150 0.00 0.00 +0.043 A ATOM 26 C LIG 1 -5.136 12.473 8.804 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -3.836 12.209 8.368 0.00 0.00 +0.166 A ATOM 28 F LIG 1 -3.658 12.227 7.035 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 30 ATOM 29 N LIG 1 -0.711 4.407 2.737 0.00 0.00 -0.290 N ATOM 30 C LIG 1 0.503 4.590 2.006 0.00 0.00 +0.245 C ATOM 31 O LIG 1 0.569 4.674 0.764 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 -0.872 4.296 4.178 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -1.655 3.251 4.900 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -2.067 4.687 4.989 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -1.983 4.334 1.871 0.00 0.00 +0.143 C BRANCH 35 39 ATOM 36 C LIG 1 -5.278 6.328 2.565 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -4.365 5.242 2.508 0.00 0.00 -0.004 A ATOM 38 C LIG 1 -4.835 3.943 3.127 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -3.054 5.436 1.974 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -2.757 6.705 1.431 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -3.701 7.743 1.427 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -4.958 7.556 1.992 0.00 0.00 +0.046 A BRANCH 36 44 ATOM 43 C LIG 1 -7.040 7.203 3.888 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -6.481 6.092 3.191 0.00 0.00 -0.495 OA ENDBRANCH 36 44 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 11