REMARK Name = BDB009806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.587 0.239 -2.908 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.976 -0.358 -1.624 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.860 0.576 -1.125 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.211 1.256 -1.924 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.488 0.485 0.225 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -1.524 0.229 1.257 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.536 -0.860 0.797 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -3.098 -0.496 -0.581 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -2.190 1.515 1.765 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.525 2.591 0.927 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.150 3.733 1.440 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.447 3.814 2.798 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.221 5.218 3.424 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.119 2.765 3.650 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.492 1.627 3.137 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.590 -1.223 1.835 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.839 -0.585 1.902 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.761 -0.934 2.890 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.281 -0.130 2.961 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.460 -1.923 3.823 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.226 -2.566 3.770 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.298 -2.217 2.786 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.804 1.154 0.586 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.018 1.336 2.081 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.374 0.199 3.014 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.373 1.290 2.758 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.000 0.454 -0.141 0.00 0.00 +0.128 C BRANCH 27 28 ATOM 28 N LIG 1 3.051 1.435 -0.483 0.00 0.00 -0.192 NA ATOM 29 H LIG 1 2.753 2.229 -1.051 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 4.576 0.861 -0.909 0.00 0.00 +0.034 S ATOM 31 O LIG 1 5.350 2.045 -1.210 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 4.973 -0.074 0.123 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 4.234 -0.031 -2.438 0.00 0.00 +0.220 C BRANCH 33 34 ATOM 34 C LIG 1 5.523 -0.564 -3.008 0.00 0.00 -0.025 A ATOM 35 C LIG 1 6.199 0.136 -4.018 0.00 0.00 +0.005 A ATOM 36 C LIG 1 7.388 -0.362 -4.550 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.918 -1.560 -4.076 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.260 -2.260 -3.068 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.069 -1.767 -2.535 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 40 ATOM 40 C LIG 1 -1.262 -1.690 -1.954 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 -2.180 -2.847 -2.219 0.00 0.00 +0.306 C ATOM 42 O LIG 1 -2.501 -3.700 -1.407 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -2.653 -2.872 -3.476 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -3.223 -3.670 -3.511 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 12