REMARK Name = BDB013522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.264 -0.148 -0.326 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.174 0.706 -0.561 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.744 1.034 0.455 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.556 0.503 1.747 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.511 0.792 2.874 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.526 -0.357 1.979 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.421 -0.681 0.957 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.198 -0.499 -1.476 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 3.697 -0.583 -1.110 0.00 0.00 +0.013 C BRANCH 9 10 ATOM 10 C LIG 1 4.261 0.766 -0.641 0.00 0.00 +0.036 C BRANCH 10 13 ATOM 11 C LIG 1 5.364 0.136 2.098 0.00 0.00 +0.044 C ATOM 12 C LIG 1 6.261 0.380 0.915 0.00 0.00 -0.047 A ATOM 13 C LIG 1 5.747 0.687 -0.362 0.00 0.00 -0.044 A ATOM 14 C LIG 1 6.641 0.903 -1.426 0.00 0.00 +0.004 A ATOM 15 C LIG 1 8.019 0.830 -1.231 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.525 0.536 0.030 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.653 0.313 1.095 0.00 0.00 +0.003 A ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 1.702 -1.749 -2.227 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 1.623 -2.996 -1.388 0.00 0.00 +0.305 C ATOM 20 O LIG 1 2.498 -3.465 -0.681 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 0.438 -3.626 -1.511 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 0.523 -4.401 -0.916 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -1.923 1.929 0.120 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 N LIG 1 -3.215 1.204 0.146 0.00 0.00 -0.169 NA ATOM 25 S LIG 1 -4.539 2.213 0.484 0.00 0.00 +0.065 S ATOM 26 O LIG 1 -4.381 2.732 1.825 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -4.654 3.111 -0.650 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -5.979 1.188 0.465 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -5.924 -0.201 0.546 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -7.108 -0.944 0.532 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -8.340 -0.303 0.391 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.395 1.084 0.277 0.00 0.00 +0.002 A ATOM 33 O LIG 1 -4.770 -0.902 0.727 0.00 0.00 -0.486 OA ATOM 34 C LIG 1 -4.011 -1.050 -0.490 0.00 0.00 +0.186 C ATOM 35 C LIG 1 -2.903 -2.055 -0.179 0.00 0.00 +0.053 C ATOM 36 C LIG 1 -7.217 1.831 0.314 0.00 0.00 +0.032 A ATOM 37 C LIG 1 -3.422 0.281 -0.999 0.00 0.00 +0.154 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 9