REMARK Name = BDB009796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.412 -0.757 -0.587 0.00 0.00 -0.288 N ATOM 2 C LIG 1 1.392 0.091 0.137 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.850 -0.227 -0.299 0.00 0.00 +0.045 C ATOM 4 C LIG 1 3.110 -1.727 -0.540 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.964 -2.688 -0.169 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.850 -2.930 1.347 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.627 -2.132 -0.685 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.233 -2.905 -1.105 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.134 1.602 0.090 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.744 2.274 1.264 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.493 3.647 1.252 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.624 4.364 0.067 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.295 6.052 0.049 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.011 3.721 -1.105 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.268 2.348 -1.094 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.904 0.375 0.627 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.984 0.034 1.986 0.00 0.00 +0.024 A ATOM 18 C LIG 1 4.955 0.614 2.805 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 5.027 0.188 4.471 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.860 1.536 2.288 0.00 0.00 +0.020 A ATOM 21 C LIG 1 5.796 1.880 0.940 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.827 1.304 0.116 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -0.922 -0.212 -0.962 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -1.056 0.089 -2.446 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.057 -0.095 -3.456 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.149 -0.988 -3.503 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.148 -1.001 -0.411 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 -3.348 -0.087 -0.274 0.00 0.00 -0.206 N BRANCH 28 29 ATOM 29 C LIG 1 -3.335 0.746 0.904 0.00 0.00 +0.051 A ATOM 30 C LIG 1 -3.433 0.225 2.196 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -3.398 1.081 3.298 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.262 2.456 3.112 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.158 2.979 1.823 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.192 2.124 0.721 0.00 0.00 +0.025 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 -4.833 -0.874 -0.613 0.00 0.00 +0.045 S ATOM 36 O LIG 1 -4.721 -1.450 -1.938 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 -5.190 -1.700 0.522 0.00 0.00 -0.155 OA BRANCH 35 39 ATOM 38 C LIG 1 -7.358 0.034 -1.146 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -5.979 0.502 -0.720 0.00 0.00 +0.185 C ENDBRANCH 35 39 ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 2.195 -4.056 -0.872 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 3.520 -4.691 -0.552 0.00 0.00 +0.306 C ATOM 42 O LIG 1 3.819 -5.259 0.484 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 4.421 -4.546 -1.540 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 5.221 -5.004 -1.205 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12