REMARK Name = BDB044847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.362 0.198 0.999 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.411 0.197 -0.336 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.667 0.751 -0.269 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.008 1.139 0.604 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.048 -0.308 -1.363 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.581 0.814 -1.405 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 2.480 2.180 -2.123 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.084 3.430 -1.439 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.099 4.620 -2.430 0.00 0.00 +0.003 C ATOM 10 C LIG 1 1.933 5.576 -2.215 0.00 0.00 +0.000 C ATOM 11 C LIG 1 1.964 6.196 -0.819 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.554 5.265 0.240 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.368 3.797 -0.123 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.017 0.427 -0.974 0.00 0.00 +0.213 C BRANCH 14 15 ATOM 15 C LIG 1 4.158 -1.109 -0.871 0.00 0.00 +0.349 C ATOM 16 F LIG 1 3.870 -1.673 -2.084 0.00 0.00 -0.192 F ATOM 17 F LIG 1 3.233 -1.618 -0.004 0.00 0.00 -0.192 F BRANCH 15 18 ATOM 18 C LIG 1 5.575 -1.511 -0.426 0.00 0.00 +0.285 C ATOM 19 N LIG 1 5.838 -2.866 -0.544 0.00 0.00 -0.310 N ATOM 20 H LIG 1 5.105 -3.467 -0.914 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.390 -0.708 0.031 0.00 0.00 -0.269 OA BRANCH 19 22 ATOM 22 C LIG 1 7.063 -3.471 -0.059 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 6.998 -3.788 1.448 0.00 0.00 +0.003 C ATOM 24 C LIG 1 5.905 -4.827 1.738 0.00 0.00 +0.009 C BRANCH 23 25 ATOM 25 C LIG 1 8.350 -4.306 1.980 0.00 0.00 +0.001 C ATOM 26 C LIG 1 9.440 -3.241 2.000 0.00 0.00 +0.004 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 18 ENDBRANCH 14 15 BRANCH 14 27 ATOM 27 O LIG 1 4.331 1.102 0.265 0.00 0.00 -0.383 OA ATOM 28 H LIG 1 5.260 0.869 0.491 0.00 0.00 +0.210 HD ENDBRANCH 14 27 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 N LIG 1 -1.745 -0.167 0.686 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -1.857 -1.053 0.206 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.698 0.797 0.458 0.00 0.00 +0.233 C ATOM 32 O LIG 1 -2.531 1.996 0.684 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.018 0.272 -0.126 0.00 0.00 +0.167 C BRANCH 33 34 ATOM 34 N LIG 1 -5.132 1.039 0.524 0.00 0.00 -0.168 NA ATOM 35 H LIG 1 -4.866 2.032 0.571 0.00 0.00 +0.150 HD BRANCH 34 36 ATOM 36 S LIG 1 -5.484 0.579 2.103 0.00 0.00 +0.098 S ATOM 37 O LIG 1 -4.491 -0.365 2.554 0.00 0.00 -0.141 OA ATOM 38 O LIG 1 -5.780 1.794 2.821 0.00 0.00 -0.141 OA BRANCH 36 39 ATOM 39 N LIG 1 -6.915 -0.236 1.847 0.00 0.00 -0.162 NA ATOM 40 C LIG 1 -8.121 0.558 1.490 0.00 0.00 +0.138 C ATOM 41 C LIG 1 -8.826 -0.026 0.262 0.00 0.00 +0.177 C ATOM 42 O LIG 1 -9.221 -1.393 0.428 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -8.287 -2.167 1.195 0.00 0.00 +0.177 C ATOM 44 C LIG 1 -6.871 -1.579 1.227 0.00 0.00 +0.138 C ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -3.995 0.530 -1.639 0.00 0.00 +0.065 C BRANCH 45 46 ATOM 46 C LIG 1 -5.043 -0.263 -2.386 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -6.230 0.348 -2.809 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -7.201 -0.390 -3.489 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.997 -1.744 -3.748 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -5.818 -2.361 -3.334 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.843 -1.624 -2.659 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 31 33 ENDBRANCH 1 29 BRANCH 1 52 ATOM 52 C LIG 1 0.278 -0.811 1.966 0.00 0.00 +0.058 C BRANCH 52 54 ATOM 53 C LIG 1 0.368 -0.533 4.462 0.00 0.00 +0.004 C ATOM 54 C LIG 1 -0.330 -0.764 3.343 0.00 0.00 -0.032 C ENDBRANCH 52 54 ENDBRANCH 1 52 TORSDOF 20