REMARK Name = BDB039105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.389 1.954 0.813 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.552 0.885 0.549 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.116 1.145 0.554 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.271 0.028 -0.004 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.836 -1.198 -0.426 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.028 -2.215 -0.952 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.642 -2.067 -1.056 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.089 -0.857 -0.621 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.202 -0.362 -0.577 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.151 0.899 -0.005 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.094 1.235 0.265 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.331 -1.390 -0.363 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.871 0.169 -0.102 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.970 -0.503 0.702 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.010 3.117 0.902 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.348 1.773 0.260 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.766 2.523 -1.017 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.502 3.843 -0.753 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.253 3.889 0.580 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.363 3.527 1.778 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.089 2.765 1.399 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -4.488 3.009 0.548 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.638 1.969 -0.071 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -5.472 3.482 1.339 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -6.200 2.833 1.241 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 8.583 2.658 1.231 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.689 1.577 0.965 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.409 -1.048 -1.056 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -1.359 -1.242 -2.576 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -1.674 -2.356 -0.274 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 -3.153 -2.557 0.129 0.00 0.00 -0.005 C ATOM 32 C LIG 1 -3.314 -3.774 1.064 0.00 0.00 +0.032 C ATOM 33 C LIG 1 -3.826 -4.992 0.308 0.00 0.00 +0.160 C ATOM 34 O LIG 1 -5.101 -4.772 -0.296 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 -5.357 -3.430 -0.709 0.00 0.00 +0.160 C ATOM 36 C LIG 1 -4.085 -2.683 -1.086 0.00 0.00 +0.032 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7