REMARK Name = BDB025213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.029 -1.644 -1.487 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.325 -0.626 -0.818 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -5.090 0.458 -0.168 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.492 0.068 1.260 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -4.357 1.794 -0.234 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -3.006 1.693 0.436 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.240 0.500 -0.060 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.835 0.475 0.103 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.024 1.419 0.675 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 1.206 0.957 0.623 0.00 0.00 +0.201 A ATOM 11 N LIG 1 1.221 -0.267 -0.036 0.00 0.00 -0.309 N ATOM 12 C LIG 1 -0.087 -0.607 -0.333 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -0.686 -1.718 -0.920 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.082 -1.698 -1.066 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.883 -0.617 -0.659 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -4.550 -2.562 -2.143 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 2.402 -1.049 -0.391 0.00 0.00 +0.091 C ATOM 18 C LIG 1 2.566 -1.260 -1.902 0.00 0.00 +0.026 C ATOM 19 C LIG 1 3.923 -1.891 -2.234 0.00 0.00 +0.017 C ATOM 20 C LIG 1 4.356 -2.994 -1.251 0.00 0.00 +0.098 C ATOM 21 C LIG 1 3.210 -3.489 -0.367 0.00 0.00 +0.017 C ATOM 22 C LIG 1 2.502 -2.366 0.401 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 5.507 -2.528 -0.381 0.00 0.00 +0.308 C ATOM 24 O LIG 1 5.596 -1.451 0.185 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 6.463 -3.464 -0.241 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 7.135 -3.054 0.342 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.155 -2.517 -2.012 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.386 -1.512 -1.349 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 2.336 1.518 1.123 0.00 0.00 -0.285 N ATOM 30 H LIG 1 3.181 0.967 1.195 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 2.483 2.783 1.735 0.00 0.00 +0.034 A ATOM 32 C LIG 1 3.717 3.094 2.332 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.938 4.330 2.952 0.00 0.00 +0.020 A ATOM 34 C LIG 1 2.923 5.287 2.984 0.00 0.00 +0.052 A ATOM 35 C LIG 1 1.693 4.999 2.391 0.00 0.00 +0.020 A ATOM 36 C LIG 1 1.481 3.760 1.772 0.00 0.00 +0.024 A BRANCH 34 37 ATOM 37 C LIG 1 3.142 6.553 3.617 0.00 0.00 +0.099 C ATOM 38 N LIG 1 3.326 7.578 4.131 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7