REMARK Name = BDB009692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.818 0.272 1.020 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.639 -1.147 0.622 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.823 -1.643 0.832 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.911 -0.595 0.525 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.424 0.769 0.012 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.043 0.744 -1.482 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.184 1.214 0.801 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.037 2.393 1.131 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.596 -2.114 1.337 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.581 -2.275 2.733 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.451 -3.172 3.358 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.343 -3.918 2.593 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.415 -5.022 3.364 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.374 -3.776 1.209 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.504 -2.879 0.584 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.099 -2.963 0.113 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.332 -4.129 0.861 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.567 -5.346 0.220 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.850 -6.762 1.157 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.575 -5.424 -1.169 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.344 -4.275 -1.924 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.108 -3.054 -1.288 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.188 0.784 1.335 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 -3.674 1.334 3.345 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -2.254 1.255 2.805 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.659 1.894 0.341 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 -4.036 1.616 -0.163 0.00 0.00 -0.182 NA ATOM 28 C LIG 1 -4.947 2.772 -0.081 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 29 S LIG 1 -4.138 0.704 -1.599 0.00 0.00 +0.034 S ATOM 30 O LIG 1 -3.120 -0.324 -1.555 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 -5.529 0.362 -1.804 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 C LIG 1 -3.634 1.816 -2.953 0.00 0.00 +0.148 C ATOM 33 C LIG 1 -4.128 1.389 -4.309 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -4.750 2.572 -3.619 0.00 0.00 +0.029 C ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.519 1.854 0.235 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 3.853 1.643 -0.458 0.00 0.00 +0.214 C ATOM 37 N LIG 1 4.723 2.696 -0.259 0.00 0.00 -0.315 N ATOM 38 H LIG 1 4.437 3.473 0.324 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 4.149 0.650 -1.109 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 6.058 2.709 -0.827 0.00 0.00 +0.106 C BRANCH 40 41 ATOM 41 C LIG 1 7.031 1.873 0.002 0.00 0.00 +0.046 C BRANCH 41 42 ATOM 42 C LIG 1 8.447 1.942 -0.552 0.00 0.00 +0.157 C BRANCH 42 43 ATOM 43 O LIG 1 8.504 1.407 -1.867 0.00 0.00 -0.395 OA ATOM 44 H LIG 1 8.190 0.486 -1.824 0.00 0.00 +0.209 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 14