REMARK Name = BDB047227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.953 -0.828 0.632 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.185 -0.075 0.894 0.00 0.00 +0.047 A ATOM 3 C LIG 1 1.458 -0.668 0.837 0.00 0.00 +0.027 A ATOM 4 C LIG 1 1.631 -2.023 0.510 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.467 -2.764 0.260 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.803 -2.175 0.318 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 2.934 -2.640 0.469 0.00 0.00 -0.263 N ATOM 8 C LIG 1 4.102 -1.924 1.030 0.00 0.00 +0.133 C ATOM 9 C LIG 1 5.114 -2.882 1.722 0.00 0.00 +0.107 C ATOM 10 N LIG 1 4.986 -4.302 1.378 0.00 0.00 -0.306 NA ATOM 11 H LIG 1 4.260 -4.716 1.967 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 4.561 -4.453 -0.021 0.00 0.00 +0.178 C ATOM 13 C LIG 1 3.182 -3.821 -0.259 0.00 0.00 +0.234 C ATOM 14 O LIG 1 2.415 -4.338 -1.071 0.00 0.00 -0.274 OA BRANCH 8 15 ATOM 15 C LIG 1 4.803 -1.068 -0.050 0.00 0.00 +0.253 C BRANCH 15 16 ATOM 16 O LIG 1 5.688 -0.153 0.601 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 6.395 0.707 -0.193 0.00 0.00 +0.123 A ATOM 18 C LIG 1 7.244 1.576 0.501 0.00 0.00 +0.074 A ATOM 19 C LIG 1 8.033 2.515 -0.150 0.00 0.00 +0.074 A ATOM 20 C LIG 1 7.965 2.581 -1.557 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.763 3.528 -2.212 0.00 0.00 +0.011 A ATOM 22 C LIG 1 9.588 4.366 -1.472 0.00 0.00 +0.020 A ATOM 23 C LIG 1 9.586 4.227 -0.097 0.00 0.00 +0.111 A ATOM 24 C LIG 1 7.116 1.713 -2.263 0.00 0.00 +0.013 A ATOM 25 N LIG 1 8.831 3.326 0.569 0.00 0.00 -0.255 NA ATOM 26 C LIG 1 6.333 0.778 -1.582 0.00 0.00 +0.046 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 O LIG 1 -2.243 -0.381 0.653 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.449 1.003 0.931 0.00 0.00 +0.231 C BRANCH 28 29 ATOM 29 C LIG 1 -3.944 1.295 0.880 0.00 0.00 +0.069 C BRANCH 29 30 ATOM 30 C LIG 1 -4.532 1.027 -0.504 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 -5.885 1.476 -0.577 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.818 0.518 -0.064 0.00 0.00 +0.198 C BRANCH 32 34 ATOM 33 C LIG 1 -9.297 0.193 0.298 0.00 0.00 +0.125 A ATOM 34 C LIG 1 -8.248 1.007 -0.176 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -8.556 2.253 -0.746 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -9.877 2.688 -0.843 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -10.908 1.881 -0.372 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -10.620 0.638 0.197 0.00 0.00 +0.046 A BRANCH 33 40 ATOM 39 C LIG 1 -9.949 -1.867 1.313 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -8.918 -1.009 0.840 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12