REMARK Name = BDB050576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.638 -0.839 -1.996 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.442 -2.335 -2.286 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.951 -2.706 -2.795 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -1.010 -4.228 -2.658 0.00 0.00 +0.000 C ATOM 5 C LIG 1 0.010 -4.603 -1.589 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.604 -3.283 -1.095 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 7 ATOM 7 C LIG 1 -0.090 -0.356 -0.714 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -1.399 0.009 -0.893 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.778 0.114 -1.832 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 0.442 -0.363 0.395 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.267 0.426 0.201 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -3.708 0.153 -0.270 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -4.577 -0.242 0.730 0.00 0.00 -0.307 N ATOM 14 H LIG 1 -4.178 -0.546 1.609 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -4.045 0.286 -1.449 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.928 -0.710 0.436 0.00 0.00 +0.110 C ATOM 17 C LIG 1 -5.973 -2.216 0.514 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -6.667 -2.863 1.549 0.00 0.00 +0.125 A ATOM 19 C LIG 1 -6.739 -4.256 1.587 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -6.064 -5.020 0.639 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -5.347 -4.388 -0.376 0.00 0.00 +0.001 A ATOM 22 O LIG 1 -7.334 -2.202 2.551 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 -6.938 -0.847 2.716 0.00 0.00 +0.231 C ATOM 24 C LIG 1 -5.313 -2.995 -0.450 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -6.937 -0.085 1.401 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 26 ATOM 26 C LIG 1 -2.032 1.900 0.552 0.00 0.00 +0.032 C BRANCH 26 27 ATOM 27 C LIG 1 -2.826 2.366 1.772 0.00 0.00 +0.004 C BRANCH 27 28 ATOM 28 C LIG 1 -2.552 3.815 2.177 0.00 0.00 +0.015 C BRANCH 28 29 ATOM 29 C LIG 1 -1.094 4.096 2.583 0.00 0.00 +0.084 C BRANCH 29 30 ATOM 30 N LIG 1 -0.955 5.364 3.316 0.00 0.00 -0.308 NA ATOM 31 C LIG 1 0.404 5.486 3.853 0.00 0.00 +0.104 C ATOM 32 C LIG 1 -1.264 6.535 2.485 0.00 0.00 +0.104 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 11 26 ENDBRANCH 8 11 ENDBRANCH 1 7 BRANCH 1 34 ATOM 33 C LIG 1 2.530 0.723 -2.187 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.060 -0.532 -1.862 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.577 -1.068 -1.161 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 1.838 1.583 -2.737 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.998 0.990 -1.825 0.00 0.00 +0.165 C BRANCH 37 39 ATOM 38 C LIG 1 5.695 2.571 -2.687 0.00 0.00 +0.213 C ATOM 39 N LIG 1 4.376 2.279 -2.409 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.631 2.851 -2.808 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 6.615 1.831 -2.355 0.00 0.00 -0.276 OA BRANCH 38 43 ATOM 42 C LIG 1 7.337 4.236 -3.646 0.00 0.00 +0.013 C ATOM 43 C LIG 1 5.875 3.863 -3.463 0.00 0.00 +0.092 C ENDBRANCH 38 43 ENDBRANCH 37 39 BRANCH 37 44 ATOM 44 C LIG 1 4.175 0.986 -0.305 0.00 0.00 +0.094 C BRANCH 44 45 ATOM 45 C LIG 1 4.843 -0.279 0.141 0.00 0.00 +0.082 A ATOM 46 S LIG 1 6.333 -0.190 0.986 0.00 0.00 -0.072 S ATOM 47 C LIG 1 6.345 -1.908 1.140 0.00 0.00 +0.041 A ATOM 48 C LIG 1 5.209 -2.437 0.520 0.00 0.00 +0.079 A ATOM 49 C LIG 1 5.023 -3.842 0.526 0.00 0.00 +0.030 A ATOM 50 C LIG 1 5.967 -4.665 1.151 0.00 0.00 +0.022 A ATOM 51 C LIG 1 7.083 -4.110 1.769 0.00 0.00 +0.042 A ATOM 52 CL LIG 1 8.217 -5.143 2.547 0.00 0.00 -0.084 Cl ATOM 53 C LIG 1 7.296 -2.724 1.769 0.00 0.00 +0.037 A ATOM 54 N LIG 1 4.356 -1.496 -0.045 0.00 0.00 -0.244 NA ENDBRANCH 44 45 ENDBRANCH 37 44 ENDBRANCH 33 37 ENDBRANCH 1 34 TORSDOF 16