REMARK Name = BDB042023 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.436 0.464 0.363 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.738 -0.561 0.978 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.157 -1.635 1.361 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.336 -0.136 1.055 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.222 1.094 0.412 0.00 0.00 -0.018 A ATOM 6 C LIG 1 1.993 1.726 0.326 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.874 1.101 0.906 0.00 0.00 -0.047 A ATOM 8 C LIG 1 1.018 -0.149 1.552 0.00 0.00 +0.004 A ATOM 9 C LIG 1 2.260 -0.782 1.629 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.549 1.513 -0.121 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.023 -3.119 0.324 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.370 -2.080 0.254 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.786 -1.706 -0.928 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.877 -2.370 -1.683 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 7.004 -0.610 -1.185 0.00 0.00 +0.240 C ATOM 16 O LIG 1 6.437 -0.485 -2.271 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.832 0.406 -0.056 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.855 0.251 1.066 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.159 -1.186 1.449 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -0.488 1.753 0.818 0.00 0.00 +0.041 C BRANCH 20 21 ATOM 21 C LIG 1 -1.126 1.458 -0.538 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.582 1.964 -0.695 0.00 0.00 +0.090 C ATOM 23 N LIG 1 -3.039 0.621 -0.252 0.00 0.00 -0.291 NA ATOM 24 C LIG 1 -1.757 0.058 -0.755 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 25 C LIG 1 -4.188 0.147 -1.065 0.00 0.00 +0.117 C BRANCH 25 26 ATOM 26 C LIG 1 -4.458 -1.349 -0.863 0.00 0.00 -0.026 A ATOM 27 C LIG 1 -4.772 -2.159 -1.967 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -5.033 -3.521 -1.802 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.990 -4.091 -0.532 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.689 -3.302 0.575 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.428 -1.940 0.412 0.00 0.00 +0.005 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -5.458 0.964 -0.801 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -5.839 1.340 0.498 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.007 2.073 0.717 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.815 2.435 -0.359 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.457 2.064 -1.653 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.289 1.331 -1.873 0.00 0.00 +0.005 A ENDBRANCH 25 32 ENDBRANCH 23 25 ENDBRANCH 20 21 ENDBRANCH 7 20 TORSDOF 6