REMARK Name = BDB056311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.042 -0.665 0.581 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -2.039 -1.800 0.813 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -2.857 -2.197 -0.445 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -4.228 -2.784 -0.109 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -4.202 -3.462 1.137 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -3.989 -2.578 2.239 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -3.053 -1.413 1.912 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -1.307 -2.885 1.408 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -0.503 -3.667 0.636 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.490 -3.254 -0.271 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.236 -4.285 -0.888 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.034 -5.642 -0.601 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.072 -6.018 0.318 0.00 0.00 +0.004 A ATOM 14 N LIG 1 0.777 -1.882 -0.610 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.688 -5.031 0.933 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -0.211 -0.915 -0.672 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -0.377 -0.203 -1.673 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -1.552 1.635 1.353 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -1.654 0.661 0.384 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -1.684 0.962 -0.588 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.257 1.371 2.519 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -1.931 3.067 0.889 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -1.028 3.546 -0.244 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -2.852 4.974 2.088 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -1.778 3.995 2.033 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -1.780 3.436 2.894 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 2.025 -1.526 -1.304 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 2.665 -0.266 -0.713 0.00 0.00 +0.020 A ATOM 29 C LIG 1 2.715 0.982 -1.412 0.00 0.00 -0.010 A ATOM 30 C LIG 1 3.302 2.102 -0.762 0.00 0.00 -0.017 A ATOM 31 C LIG 1 3.368 3.351 -1.405 0.00 0.00 +0.023 A ATOM 32 C LIG 1 2.859 3.525 -2.695 0.00 0.00 +0.059 A ATOM 33 C LIG 1 2.279 2.441 -3.350 0.00 0.00 +0.015 A ATOM 34 C LIG 1 3.824 1.971 0.531 0.00 0.00 +0.012 A ATOM 35 C LIG 1 3.779 0.754 1.204 0.00 0.00 +0.046 A ATOM 36 C LIG 1 2.210 1.194 -2.719 0.00 0.00 +0.010 A ATOM 37 C LIG 1 3.192 -0.353 0.597 0.00 0.00 +0.125 A BRANCH 32 38 ATOM 38 C LIG 1 2.911 4.829 -3.399 0.00 0.00 +0.337 C ATOM 39 O LIG 1 2.475 5.054 -4.513 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 3.510 5.793 -2.677 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 3.470 6.582 -3.259 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 32 38 BRANCH 37 42 ATOM 42 O LIG 1 3.161 -1.581 1.212 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 2.768 -1.541 2.583 0.00 0.00 +0.277 C ENDBRANCH 37 42 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 8