REMARK Name = BDB017915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.411 0.848 -0.660 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.502 1.766 -0.112 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.144 1.495 -0.211 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.972 2.342 0.198 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.130 1.688 -0.158 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.887 0.362 -0.766 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.841 3.420 0.746 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.373 0.349 -0.800 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.510 -0.550 -1.357 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.069 -1.651 -1.978 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.885 -0.311 -1.287 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.541 0.308 -2.159 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.004 1.032 -3.245 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.619 1.021 -4.502 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.792 0.297 -4.691 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.553 0.289 -6.234 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.356 -0.409 -3.635 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.737 -0.398 -2.381 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.926 1.052 -0.610 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.357 2.501 -0.326 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.436 0.735 -1.915 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 5.407 0.755 -1.803 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.566 0.077 0.436 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 10.147 -1.130 0.842 0.00 0.00 +0.105 C ATOM 25 N LIG 1 8.691 -1.151 0.947 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 8.070 -1.242 -0.387 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.526 -1.192 -0.310 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.047 0.051 0.345 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 6.659 0.124 1.690 0.00 0.00 +0.100 C ATOM 30 C LIG 1 8.203 0.063 1.633 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.420 -0.566 0.181 0.00 0.00 -0.347 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.056 -1.938 0.026 0.00 0.00 +0.172 C BRANCH 32 33 ATOM 33 C LIG 1 -2.920 -2.834 0.902 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -4.366 -2.457 1.173 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -3.347 -2.335 2.272 0.00 0.00 +0.012 C BRANCH 33 36 ATOM 36 C LIG 1 -2.587 -4.300 0.770 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 O LIG 1 -2.934 -4.737 -0.535 0.00 0.00 -0.394 OA ATOM 38 H LIG 1 -2.784 -5.698 -0.561 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 39 ATOM 39 C LIG 1 -3.461 2.223 0.102 0.00 0.00 +0.148 C BRANCH 39 40 ATOM 40 C LIG 1 -4.087 1.778 1.415 0.00 0.00 -0.005 A ATOM 41 C LIG 1 -5.456 1.445 1.546 0.00 0.00 +0.094 A ATOM 42 C LIG 1 -5.976 1.022 2.779 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -5.152 0.971 3.900 0.00 0.00 +0.043 A ATOM 44 CL LIG 1 -5.796 0.452 5.408 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -3.819 1.348 3.812 0.00 0.00 +0.020 A ATOM 46 C LIG 1 -3.296 1.752 2.582 0.00 0.00 +0.008 A BRANCH 41 47 ATOM 47 S LIG 1 -6.567 1.602 0.156 0.00 0.00 -0.006 S ATOM 48 O LIG 1 -6.299 2.894 -0.448 0.00 0.00 -0.170 OA ATOM 49 O LIG 1 -6.447 0.371 -0.600 0.00 0.00 -0.170 OA ATOM 50 C LIG 1 -8.219 1.688 0.788 0.00 0.00 +0.200 C ENDBRANCH 41 47 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 13