REMARK Name = BDB011942 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.347 0.987 -0.716 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.014 1.515 -0.240 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.296 2.655 -0.615 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.815 0.764 0.590 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.464 -0.429 1.366 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.551 -1.399 1.097 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.605 -2.556 1.919 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.196 -2.735 3.042 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.085 -1.746 3.384 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.517 -1.335 0.019 0.00 0.00 -0.266 N ATOM 11 C LIG 1 2.811 -1.887 0.151 0.00 0.00 +0.241 C ATOM 12 O LIG 1 3.221 -2.470 1.160 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -1.204 -0.626 2.562 0.00 0.00 +0.025 A ATOM 14 C LIG 1 1.168 -0.472 -1.094 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.125 2.417 0.408 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.407 1.261 0.252 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.381 0.738 1.123 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.754 2.538 1.460 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 3.161 3.450 -0.746 0.00 0.00 +0.137 C ATOM 20 C LIG 1 4.159 2.968 -1.798 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 2.548 5.405 0.566 0.00 0.00 +0.101 C ATOM 22 N LIG 1 3.567 4.793 -0.280 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 3.730 5.396 -1.084 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -2.193 1.336 0.735 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.343 0.368 0.426 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -3.469 -0.265 -0.856 0.00 0.00 -0.009 A ATOM 27 C LIG 1 -4.462 -1.264 -1.055 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -4.536 -1.926 -2.311 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -3.686 -1.589 -3.365 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -2.757 -0.577 -3.198 0.00 0.00 +0.002 A ATOM 31 BR LIG 1 -5.800 -3.310 -2.676 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -5.343 -1.542 0.009 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -5.287 -0.848 1.217 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -2.660 0.074 -1.968 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -4.308 0.115 1.428 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -4.210 0.859 2.576 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -5.226 0.705 3.560 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 3.801 -1.743 -0.971 0.00 0.00 +0.261 C BRANCH 38 39 ATOM 39 S LIG 1 3.656 -3.117 -2.076 0.00 0.00 -0.025 S ATOM 40 O LIG 1 2.295 -3.154 -2.579 0.00 0.00 -0.174 OA ATOM 41 O LIG 1 4.765 -3.025 -3.009 0.00 0.00 -0.174 OA ATOM 42 C LIG 1 3.921 -4.560 -1.068 0.00 0.00 +0.194 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8