REMARK Name = BDB039224 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.433 0.598 0.047 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.395 -0.310 -0.068 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.014 0.143 -0.216 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.977 -0.947 -0.116 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.333 -2.302 0.075 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.347 -3.293 0.187 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.987 -2.987 0.087 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.646 -1.645 -0.121 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.559 -0.982 -0.266 0.00 0.00 -0.309 N ATOM 10 C LIG 1 -0.278 0.357 -0.440 0.00 0.00 +0.199 A ATOM 11 N LIG 1 1.014 0.581 -0.419 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.788 -2.676 0.218 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.604 -0.641 -0.221 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.695 -1.671 -0.484 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.620 0.296 -0.016 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.259 1.287 -0.603 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -1.391 2.212 0.549 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -0.939 3.629 0.206 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -1.770 4.204 -0.951 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.155 3.130 -1.975 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -1.193 1.952 -1.922 0.00 0.00 +0.109 C BRANCH 19 22 ATOM 22 C LIG 1 -3.023 4.871 -0.434 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -3.531 4.736 0.666 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.585 5.681 -1.352 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.375 6.047 -0.900 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.032 2.840 0.366 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.991 1.872 0.236 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.879 -1.612 -0.222 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -2.621 -1.489 -1.557 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.711 -1.118 0.978 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.835 -2.057 1.351 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -3.576 -3.220 2.091 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.619 -4.085 2.420 0.00 0.00 +0.126 A ATOM 34 F LIG 1 -4.353 -5.192 3.125 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -5.923 -3.821 2.028 0.00 0.00 +0.076 A ATOM 36 C LIG 1 -6.178 -2.670 1.298 0.00 0.00 +0.126 A ATOM 37 F LIG 1 -7.431 -2.400 0.910 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -5.153 -1.789 0.956 0.00 0.00 +0.042 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7