REMARK Name = BDB013363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.184 3.954 0.609 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.042 2.578 -0.076 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.557 2.201 -0.140 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.312 3.061 0.004 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.248 0.872 -0.467 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.096 -0.229 0.073 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.604 0.124 0.228 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.770 1.539 0.787 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.974 -1.517 -0.746 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.309 -1.550 -2.110 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.207 -2.737 -2.839 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.774 -3.902 -2.209 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.652 -5.363 -3.110 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.443 -3.890 -0.858 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.543 -2.703 -0.128 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.376 -0.873 1.089 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.030 -1.124 2.427 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.756 -2.046 3.183 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.316 -2.340 4.821 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.832 -2.729 2.624 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.187 -2.489 1.298 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.465 -1.568 0.537 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.202 0.561 -0.636 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 1.742 1.256 -1.877 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.790 0.591 -2.738 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.392 0.768 -3.263 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.061 0.886 0.622 0.00 0.00 +0.155 C BRANCH 27 28 ATOM 28 N LIG 1 2.982 -0.255 0.902 0.00 0.00 -0.189 N BRANCH 28 29 ATOM 29 C LIG 1 4.339 -0.098 0.512 0.00 0.00 +0.140 A ATOM 30 N LIG 1 4.926 1.054 0.897 0.00 0.00 -0.239 NA ATOM 31 C LIG 1 6.232 1.201 0.580 0.00 0.00 +0.113 A ATOM 32 C LIG 1 6.980 0.238 -0.078 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.354 -0.953 -0.434 0.00 0.00 +0.005 A ATOM 34 C LIG 1 5.009 -1.129 -0.128 0.00 0.00 +0.045 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 S LIG 1 2.748 -1.105 2.340 0.00 0.00 +0.044 S ATOM 36 O LIG 1 3.609 -2.271 2.355 0.00 0.00 -0.155 OA ATOM 37 O LIG 1 1.317 -1.265 2.521 0.00 0.00 -0.155 OA ATOM 38 C LIG 1 3.324 0.035 3.588 0.00 0.00 +0.218 C ENDBRANCH 28 35 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -2.538 2.666 -1.536 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -4.029 2.801 -1.668 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.712 3.740 -1.299 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.599 1.730 -2.252 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -5.553 1.961 -2.279 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11