REMARK Name = BDB013359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.443 -0.193 -0.729 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.521 0.600 -0.096 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.632 0.966 -1.117 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.131 -0.304 -1.819 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.986 -1.072 -2.511 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.503 -0.312 -3.767 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.747 -1.234 -1.605 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.001 -2.203 -1.748 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.062 -0.050 1.187 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.325 -1.425 1.302 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.834 -1.963 2.488 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.086 -1.133 3.577 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.717 -1.798 5.032 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.829 0.231 3.491 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.320 0.768 2.306 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.724 1.858 -0.542 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.929 1.351 -0.029 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.882 2.212 0.521 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.348 1.566 1.150 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.655 3.584 0.572 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.464 4.103 0.067 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.507 3.247 -0.483 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.949 -0.104 -0.205 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.717 1.071 -0.797 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.130 2.140 -1.694 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.563 2.493 -0.300 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.082 -0.188 1.337 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 N LIG 1 2.517 -0.281 1.811 0.00 0.00 -0.175 NA BRANCH 28 29 ATOM 29 S LIG 1 2.713 0.366 3.381 0.00 0.00 +0.029 S ATOM 30 O LIG 1 2.136 1.694 3.388 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 2.276 -0.642 4.323 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 4.481 0.559 3.512 0.00 0.00 +0.215 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 3.070 -1.664 1.639 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 5.672 -0.922 -1.082 0.00 0.00 +0.120 A ATOM 35 C LIG 1 4.822 -0.759 0.015 0.00 0.00 +0.050 A ATOM 36 C LIG 1 3.984 -1.807 0.438 0.00 0.00 -0.028 A ATOM 37 C LIG 1 4.047 -3.038 -0.238 0.00 0.00 +0.005 A ATOM 38 C LIG 1 4.907 -3.211 -1.322 0.00 0.00 +0.004 A ATOM 39 C LIG 1 5.716 -2.155 -1.740 0.00 0.00 +0.045 A BRANCH 34 41 ATOM 40 C LIG 1 6.319 1.369 -1.123 0.00 0.00 +0.277 C ATOM 41 O LIG 1 6.507 0.036 -1.591 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 42 ATOM 42 C LIG 1 -2.457 -2.490 -2.915 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 C LIG 1 -3.710 -2.502 -3.744 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -3.791 -2.271 -4.939 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.812 -2.767 -3.018 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -5.540 -2.744 -3.675 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 5 42 TORSDOF 13