REMARK Name = BDB045310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.554 0.283 0.648 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.020 1.674 0.571 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.798 1.869 -0.744 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.892 0.802 -0.933 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.663 -0.531 -0.200 0.00 0.00 +0.053 C ATOM 6 C LIG 1 2.389 -0.554 1.165 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.171 -0.768 0.086 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.341 -1.873 -0.097 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.086 2.768 0.715 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.150 3.526 1.899 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.093 4.547 2.049 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.979 4.830 1.013 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.136 6.090 1.196 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.930 4.100 -0.171 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.989 3.077 -0.320 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.405 3.263 -0.894 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.077 4.053 -2.008 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.607 5.337 -2.142 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.177 6.297 -3.505 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.474 5.850 -1.181 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.818 5.071 -0.078 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.288 3.787 0.066 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.694 -0.108 1.553 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -1.371 0.344 2.977 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.741 -0.535 4.152 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.405 0.799 3.985 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.037 0.330 0.980 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.402 -0.810 1.181 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -5.582 -0.040 0.816 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.339 -1.391 2.509 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -3.689 -1.666 -1.379 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.258 -2.175 -0.051 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.675 -2.732 -0.306 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.403 -3.323 0.503 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.174 -1.733 -1.047 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.629 -1.689 -1.488 0.00 0.00 +0.217 C ATOM 37 N LIG 1 4.064 -2.819 -2.142 0.00 0.00 -0.300 N ATOM 38 C LIG 1 5.453 -3.187 -2.386 0.00 0.00 +0.124 C ATOM 39 C LIG 1 4.933 -4.597 -2.712 0.00 0.00 +0.132 C ATOM 40 C LIG 1 3.626 -4.201 -2.001 0.00 0.00 +0.124 C ATOM 41 O LIG 1 4.359 -0.716 -1.318 0.00 0.00 -0.276 OA BRANCH 39 42 ATOM 42 C LIG 1 5.721 -5.782 -2.133 0.00 0.00 +0.311 C ATOM 43 O LIG 1 5.358 -6.594 -1.292 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 6.966 -5.900 -2.653 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 7.341 -6.687 -2.202 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11