REMARK Name = BDB007954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.633 1.079 0.661 0.00 0.00 -0.293 N ATOM 2 C LIG 1 -0.405 0.690 0.119 0.00 0.00 +0.230 C ATOM 3 O LIG 1 0.228 -0.232 0.644 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.571 2.010 0.021 0.00 0.00 +0.111 C BRANCH 4 5 ATOM 5 C LIG 1 -2.337 3.486 0.406 0.00 0.00 +0.003 C ATOM 6 C LIG 1 -3.069 4.399 -0.584 0.00 0.00 +0.009 C BRANCH 5 8 ATOM 7 C LIG 1 -4.176 3.680 2.224 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -2.705 3.832 1.863 0.00 0.00 +0.001 C ENDBRANCH 5 8 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 2 9 ATOM 9 C LIG 1 0.075 1.418 -1.155 0.00 0.00 +0.180 C BRANCH 9 10 ATOM 10 N LIG 1 1.438 1.075 -1.590 0.00 0.00 -0.294 NA ATOM 11 C LIG 1 1.567 -0.252 -2.182 0.00 0.00 +0.085 C ATOM 12 C LIG 1 3.016 -0.515 -2.587 0.00 0.00 +0.027 C ATOM 13 C LIG 1 3.953 -0.511 -1.368 0.00 0.00 +0.063 C ATOM 14 C LIG 1 3.380 0.296 -0.195 0.00 0.00 +0.027 C ATOM 15 C LIG 1 2.498 1.459 -0.657 0.00 0.00 +0.085 C BRANCH 13 16 ATOM 16 C LIG 1 5.337 0.025 -1.731 0.00 0.00 +0.166 C ATOM 17 O LIG 1 5.490 0.964 -2.511 0.00 0.00 -0.292 OA BRANCH 16 18 ATOM 18 C LIG 1 6.554 -0.582 -1.102 0.00 0.00 +0.018 A ATOM 19 C LIG 1 7.804 -0.302 -1.680 0.00 0.00 +0.014 A ATOM 20 C LIG 1 8.974 -0.835 -1.133 0.00 0.00 +0.039 A ATOM 21 C LIG 1 8.895 -1.642 -0.007 0.00 0.00 +0.123 A ATOM 22 F LIG 1 10.016 -2.151 0.522 0.00 0.00 -0.205 F ATOM 23 C LIG 1 7.669 -1.925 0.585 0.00 0.00 +0.039 A ATOM 24 C LIG 1 6.495 -1.393 0.040 0.00 0.00 +0.014 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 2 9 BRANCH 1 25 ATOM 25 C LIG 1 -2.099 0.374 1.861 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 C LIG 1 -2.772 -0.933 1.464 0.00 0.00 +0.127 A ATOM 27 N LIG 1 -1.933 -1.927 1.035 0.00 0.00 -0.309 N ATOM 28 H LIG 1 -0.938 -1.735 0.936 0.00 0.00 +0.170 HD ATOM 29 C LIG 1 -2.391 -3.124 0.573 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -1.658 -3.976 0.086 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 -3.848 -3.311 0.685 0.00 0.00 +0.064 A ATOM 32 C LIG 1 -4.423 -4.629 0.281 0.00 0.00 +0.202 C ATOM 33 O LIG 1 -5.787 -4.779 0.710 0.00 0.00 -0.375 OA ATOM 34 C LIG 1 -6.567 -3.617 0.418 0.00 0.00 +0.166 C ATOM 35 C LIG 1 -6.074 -2.432 1.247 0.00 0.00 +0.084 C ATOM 36 C LIG 1 -4.578 -2.282 1.145 0.00 0.00 +0.056 A ATOM 37 N LIG 1 -4.061 -1.065 1.523 0.00 0.00 -0.237 NA ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9