REMARK Name = BDB025161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.398 -0.813 1.000 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.699 -0.004 0.087 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.404 1.092 -0.623 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.397 0.536 -1.661 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.490 2.087 -1.356 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.243 2.364 -0.548 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.526 1.059 -0.367 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.121 0.964 -0.461 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.209 1.951 -0.735 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.977 1.387 -0.665 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.856 0.021 -0.454 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.485 -0.254 -0.259 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.195 -1.415 0.055 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.588 -1.309 0.160 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.268 -0.099 -0.040 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.925 -1.717 1.681 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.941 -0.958 -0.501 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.214 -1.606 0.870 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.644 -3.073 0.777 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.584 -3.345 -0.399 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.985 -2.907 -1.748 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.759 -1.996 -1.618 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.930 -2.695 -0.142 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.323 -1.623 -0.569 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.704 -3.431 0.679 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.528 -2.908 0.776 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.467 -1.231 2.042 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.716 -0.460 1.103 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.191 2.002 -0.815 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -2.119 3.337 -1.430 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -3.123 2.031 0.268 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -2.714 2.062 1.611 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -3.654 2.056 2.647 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -5.020 2.017 2.353 0.00 0.00 +0.052 A ATOM 35 C LIG 1 -5.441 1.992 1.022 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.499 2.003 -0.011 0.00 0.00 +0.025 A BRANCH 34 37 ATOM 37 C LIG 1 -5.984 1.993 3.413 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -6.768 1.965 4.269 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7