REMARK Name = BDB051126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.886 0.085 0.449 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.839 0.902 -0.153 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.263 -0.655 0.635 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.281 -1.749 1.199 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -2.205 -0.466 0.742 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -2.639 -1.446 -0.390 0.00 0.00 +0.137 C BRANCH 6 7 ATOM 7 O LIG 1 -3.774 -2.211 0.032 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -3.473 -2.780 0.764 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -3.001 -0.732 -1.704 0.00 0.00 +0.064 C BRANCH 9 10 ATOM 10 C LIG 1 -3.021 -1.709 -2.889 0.00 0.00 +0.120 C BRANCH 10 12 ATOM 11 C LIG 1 -3.804 -2.141 -5.264 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -3.661 -1.093 -4.155 0.00 0.00 +0.011 C ATOM 13 C LIG 1 -2.887 0.112 -4.697 0.00 0.00 +0.010 C ENDBRANCH 10 12 BRANCH 10 14 ATOM 14 O LIG 1 -1.669 -2.095 -3.149 0.00 0.00 -0.391 OA ATOM 15 H LIG 1 -1.696 -2.846 -3.766 0.00 0.00 +0.210 HD ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 16 ATOM 16 C LIG 1 -3.245 0.649 0.993 0.00 0.00 +0.028 C BRANCH 16 17 ATOM 17 C LIG 1 -3.119 1.353 2.367 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -1.794 2.127 2.519 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -1.904 3.257 3.534 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -2.937 4.300 3.104 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.075 3.715 2.268 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -4.345 2.258 2.626 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.537 -0.001 0.079 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 N LIG 1 2.690 -0.737 0.592 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.484 -1.585 1.107 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.966 -0.219 0.541 0.00 0.00 +0.251 C ATOM 27 O LIG 1 4.169 0.872 0.004 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.001 -1.046 1.145 0.00 0.00 +0.075 A ATOM 29 S LIG 1 6.578 -0.402 1.314 0.00 0.00 -0.084 S ATOM 30 C LIG 1 7.192 -1.838 2.032 0.00 0.00 +0.020 A ATOM 31 C LIG 1 6.201 -2.813 2.144 0.00 0.00 -0.010 A ATOM 32 C LIG 1 6.550 -4.062 2.712 0.00 0.00 +0.009 A ATOM 33 C LIG 1 7.857 -4.302 3.146 0.00 0.00 +0.001 A ATOM 34 C LIG 1 8.826 -3.315 3.026 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.510 -2.073 2.470 0.00 0.00 +0.015 A ATOM 36 C LIG 1 4.946 -2.339 1.630 0.00 0.00 +0.029 A ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 C LIG 1 1.500 0.013 -1.463 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 C LIG 1 1.476 1.404 -2.001 0.00 0.00 +0.038 A ATOM 39 N LIG 1 2.519 2.283 -1.823 0.00 0.00 -0.348 N ATOM 40 H LIG 1 3.380 2.093 -1.316 0.00 0.00 +0.166 HD ATOM 41 C LIG 1 2.159 3.464 -2.405 0.00 0.00 +0.196 A ATOM 42 N LIG 1 0.972 3.385 -2.962 0.00 0.00 -0.244 NA ATOM 43 C LIG 1 0.544 2.104 -2.733 0.00 0.00 +0.133 A ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 3 23 TORSDOF 14