REMARK Name = BDB054446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.048 -0.265 0.833 0.00 0.00 +0.121 A ATOM 2 C LIG 1 2.462 -1.503 0.559 0.00 0.00 +0.046 A ATOM 3 C LIG 1 1.175 -1.584 0.025 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.452 -0.419 -0.251 0.00 0.00 -0.047 A ATOM 5 C LIG 1 1.038 0.822 0.029 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.329 0.898 0.566 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 4.313 -0.342 1.342 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 5.007 0.865 1.674 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 5.693 1.484 0.456 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 5.943 -1.225 -1.537 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.934 -0.407 -0.817 0.00 0.00 +0.126 A ATOM 12 C LIG 1 6.873 0.698 0.006 0.00 0.00 +0.086 A ATOM 13 N LIG 1 8.144 1.039 0.412 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 8.923 0.141 -0.165 0.00 0.00 +0.228 A ATOM 15 O LIG 1 8.245 -0.772 -0.930 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 10.375 -0.002 -0.096 0.00 0.00 +0.037 A ATOM 17 C LIG 1 11.125 0.906 0.668 0.00 0.00 +0.013 A ATOM 18 C LIG 1 12.515 0.794 0.753 0.00 0.00 +0.001 A ATOM 19 C LIG 1 13.174 -0.228 0.074 0.00 0.00 +0.000 A ATOM 20 C LIG 1 12.445 -1.138 -0.689 0.00 0.00 +0.001 A ATOM 21 C LIG 1 11.054 -1.026 -0.773 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -0.948 -0.498 -0.809 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 -1.994 -0.520 0.309 0.00 0.00 +0.010 C BRANCH 23 24 ATOM 24 C LIG 1 -3.453 -0.436 -0.194 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -3.864 -1.658 -1.053 0.00 0.00 +0.104 C ATOM 26 C LIG 1 -5.306 -2.131 -0.808 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -6.258 -0.983 -0.492 0.00 0.00 +0.112 C ATOM 28 N LIG 1 -5.779 -0.144 0.597 0.00 0.00 -0.267 N ATOM 29 C LIG 1 -6.600 0.774 1.230 0.00 0.00 +0.403 C ATOM 30 O LIG 1 -6.249 1.481 2.167 0.00 0.00 -0.226 OA ATOM 31 C LIG 1 -4.391 -0.278 1.013 0.00 0.00 +0.115 C BRANCH 25 32 ATOM 32 C LIG 1 -3.665 -1.388 -2.530 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -2.886 -1.978 -3.260 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -4.442 -0.406 -3.019 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -4.195 -0.351 -3.966 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 25 32 BRANCH 29 36 ATOM 36 O LIG 1 -7.848 0.807 0.687 0.00 0.00 -0.450 OA BRANCH 36 37 ATOM 37 C LIG 1 -8.744 1.739 1.307 0.00 0.00 +0.236 C BRANCH 37 38 ATOM 38 C LIG 1 -10.109 1.654 0.613 0.00 0.00 +0.021 C ATOM 39 C LIG 1 -10.727 0.262 0.769 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -11.054 2.719 1.164 0.00 0.00 +0.010 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 13