REMARK Name = BDB036361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.982 0.455 1.193 0.00 0.00 -0.038 A ATOM 2 C LIG 1 1.794 1.440 2.174 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.528 1.659 2.768 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.550 0.865 2.359 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.987 1.313 3.216 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.189 2.523 4.105 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.401 -0.146 1.375 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.141 2.605 3.776 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.888 -0.327 0.821 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.373 0.237 0.599 0.00 0.00 +0.061 C BRANCH 10 11 ATOM 11 C LIG 1 3.380 0.315 -0.932 0.00 0.00 -0.017 A ATOM 12 C LIG 1 3.443 1.556 -1.615 0.00 0.00 -0.020 A ATOM 13 C LIG 1 3.511 2.872 -0.897 0.00 0.00 +0.046 C ATOM 14 C LIG 1 3.443 1.506 -3.002 0.00 0.00 +0.087 A ATOM 15 N LIG 1 3.528 2.569 -3.937 0.00 0.00 -0.261 N ATOM 16 H LIG 1 4.318 3.173 -3.706 0.00 0.00 +0.168 HD ATOM 17 N LIG 1 3.645 1.957 -5.241 0.00 0.00 -0.159 NA ATOM 18 H LIG 1 2.930 2.366 -5.855 0.00 0.00 +0.168 HD ATOM 19 N LIG 1 3.336 0.561 -5.074 0.00 0.00 -0.236 N ATOM 20 C LIG 1 4.055 -0.437 -5.846 0.00 0.00 +0.153 C ATOM 21 C LIG 1 3.340 0.285 -3.674 0.00 0.00 +0.158 A ATOM 22 N LIG 1 3.288 -0.909 -3.070 0.00 0.00 -0.237 NA ATOM 23 C LIG 1 3.298 -0.856 -1.716 0.00 0.00 +0.117 A ENDBRANCH 10 11 BRANCH 10 24 ATOM 24 C LIG 1 4.006 -1.047 1.172 0.00 0.00 +0.133 C BRANCH 24 25 ATOM 25 C LIG 1 4.261 -0.895 2.652 0.00 0.00 +0.308 C ATOM 26 O LIG 1 4.858 0.049 3.153 0.00 0.00 -0.251 OA BRANCH 25 27 ATOM 27 O LIG 1 3.734 -1.948 3.333 0.00 0.00 -0.465 OA BRANCH 27 29 ATOM 28 C LIG 1 2.690 -1.076 5.336 0.00 0.00 +0.048 C ATOM 29 C LIG 1 3.838 -1.886 4.762 0.00 0.00 +0.229 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 10 24 ENDBRANCH 1 10 BRANCH 7 30 ATOM 30 C LIG 1 -1.529 -1.044 0.893 0.00 0.00 +0.121 C BRANCH 30 31 ATOM 31 N LIG 1 -1.734 -0.969 -0.566 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 -2.612 -2.046 -1.090 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -1.855 -3.386 -1.107 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -3.982 -2.142 -0.423 0.00 0.00 +0.103 A ATOM 35 C LIG 1 -4.903 -1.105 -0.579 0.00 0.00 +0.144 A ATOM 36 C LIG 1 -6.176 -1.237 -0.034 0.00 0.00 +0.053 A ATOM 37 C LIG 1 -6.484 -2.377 0.699 0.00 0.00 +0.070 A ATOM 38 C LIG 1 -5.499 -3.337 0.847 0.00 0.00 +0.213 A ATOM 39 O LIG 1 -4.624 0.037 -1.275 0.00 0.00 -0.485 OA ATOM 40 C LIG 1 -3.612 0.818 -0.609 0.00 0.00 +0.191 C ATOM 41 N LIG 1 -4.269 -3.248 0.313 0.00 0.00 -0.213 NA ATOM 42 C LIG 1 -2.190 0.360 -1.031 0.00 0.00 +0.130 C BRANCH 40 43 ATOM 43 C LIG 1 -3.798 2.283 -0.962 0.00 0.00 +0.031 C ATOM 44 C LIG 1 -4.217 2.725 -2.343 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -5.167 2.880 -1.185 0.00 0.00 +0.007 C ENDBRANCH 40 43 BRANCH 38 46 ATOM 46 O LIG 1 -5.726 -4.475 1.563 0.00 0.00 -0.492 OA ATOM 47 H LIG 1 -6.636 -4.447 1.890 0.00 0.00 +0.294 HD ENDBRANCH 38 46 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 10