REMARK Name = BDB001181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.957 1.556 0.541 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -0.761 1.748 1.245 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.214 2.609 0.732 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -0.015 3.321 -0.449 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -1.217 3.150 -1.136 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -2.186 2.271 -0.644 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 -2.979 0.439 2.320 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.966 0.611 1.107 0.00 0.00 +0.248 C ATOM 9 N LIG 1 -3.768 -0.024 0.179 0.00 0.00 -0.281 N ATOM 10 H LIG 1 -3.541 0.105 -0.805 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 -4.830 -0.933 0.408 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -5.466 -1.566 -0.687 0.00 0.00 +0.081 A ATOM 13 C LIG 1 -6.524 -2.468 -0.461 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -6.953 -2.737 0.833 0.00 0.00 +0.042 A ATOM 15 CL LIG 1 -8.246 -3.840 1.096 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -6.341 -2.117 1.914 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -5.289 -1.220 1.702 0.00 0.00 +0.025 A BRANCH 12 18 ATOM 18 C LIG 1 -5.103 -1.364 -2.118 0.00 0.00 +0.339 C ATOM 19 O LIG 1 -5.620 -1.927 -3.065 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -4.114 -0.471 -2.329 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 -4.028 -0.490 -3.310 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 9 11 ENDBRANCH 1 8 BRANCH 3 22 ATOM 22 S LIG 1 1.728 2.870 1.637 0.00 0.00 +0.061 S ATOM 23 O LIG 1 2.243 4.163 1.237 0.00 0.00 -0.153 OA ATOM 24 O LIG 1 1.461 2.568 3.026 0.00 0.00 -0.153 OA BRANCH 22 25 ATOM 25 N LIG 1 2.764 1.679 1.024 0.00 0.00 -0.172 NA ATOM 26 C LIG 1 2.489 0.290 1.443 0.00 0.00 +0.144 C ATOM 27 C LIG 1 3.462 -0.732 0.882 0.00 0.00 -0.028 A ATOM 28 C LIG 1 3.368 -2.059 1.336 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.221 -3.042 0.843 0.00 0.00 +0.001 A ATOM 30 C LIG 1 5.189 -2.707 -0.100 0.00 0.00 +0.015 A ATOM 31 C LIG 1 5.314 -1.386 -0.556 0.00 0.00 +0.062 A ATOM 32 C LIG 1 4.426 -0.390 -0.094 0.00 0.00 -0.028 A ATOM 33 C LIG 1 4.490 1.039 -0.586 0.00 0.00 +0.053 C ATOM 34 C LIG 1 3.170 1.786 -0.389 0.00 0.00 +0.114 C BRANCH 31 35 ATOM 35 C LIG 1 6.400 -1.146 -1.538 0.00 0.00 +0.337 C ATOM 36 O LIG 1 6.778 -1.937 -2.382 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.016 0.033 -1.358 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.747 0.022 -2.010 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 22 25 ENDBRANCH 3 22 TORSDOF 8