REMARK Name = BDB054745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.339 -1.255 0.487 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.444 -0.600 1.011 0.00 0.00 +0.152 A ATOM 3 O LIG 1 -1.431 0.328 2.031 0.00 0.00 -0.458 OA ATOM 4 C LIG 1 -2.723 0.836 2.140 0.00 0.00 +0.127 C ATOM 5 C LIG 1 -3.709 0.038 1.303 0.00 0.00 +0.117 C ATOM 6 C LIG 1 -4.607 -0.848 2.168 0.00 0.00 +0.033 C ATOM 7 C LIG 1 -4.490 1.089 0.517 0.00 0.00 +0.169 C ATOM 8 O LIG 1 -4.678 1.032 -0.702 0.00 0.00 -0.295 OA ATOM 9 C LIG 1 -5.064 2.254 1.301 0.00 0.00 +0.192 C ATOM 10 C LIG 1 -4.317 2.581 2.574 0.00 0.00 +0.177 C ATOM 11 O LIG 1 -4.732 3.402 3.388 0.00 0.00 -0.291 OA ATOM 12 C LIG 1 -2.983 1.976 2.783 0.00 0.00 +0.090 C ATOM 13 C LIG 1 -2.740 -0.801 0.517 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -2.958 -1.703 -0.506 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -1.873 -2.380 -1.058 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.576 -2.171 -0.550 0.00 0.00 +0.139 A ENDROOT BRANCH 1 19 ATOM 17 N LIG 1 2.032 -0.916 0.113 0.00 0.00 -0.307 N ATOM 18 H LIG 1 1.852 -1.205 -0.843 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.010 -0.970 1.031 0.00 0.00 +0.251 C ATOM 20 O LIG 1 1.172 -0.783 2.231 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.405 -0.706 0.515 0.00 0.00 +0.140 C BRANCH 21 23 ATOM 22 C LIG 1 5.143 -0.852 -1.354 0.00 0.00 -0.042 A ATOM 23 C LIG 1 4.215 -0.082 -0.605 0.00 0.00 -0.019 A ATOM 24 C LIG 1 4.024 1.308 -0.918 0.00 0.00 -0.013 A ATOM 25 C LIG 1 4.771 1.888 -1.974 0.00 0.00 -0.018 A ATOM 26 C LIG 1 4.614 3.247 -2.296 0.00 0.00 +0.008 A ATOM 27 C LIG 1 3.726 4.057 -1.591 0.00 0.00 +0.001 A ATOM 28 C LIG 1 2.979 3.511 -0.558 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.671 1.106 -2.701 0.00 0.00 +0.009 A ATOM 30 C LIG 1 3.126 2.161 -0.229 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.853 -0.240 -2.399 0.00 0.00 +0.004 A BRANCH 22 33 ATOM 32 C LIG 1 4.388 -3.220 -1.776 0.00 0.00 +0.009 C ATOM 33 C LIG 1 5.415 -2.321 -1.106 0.00 0.00 +0.032 C ENDBRANCH 22 33 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 9 34 ATOM 34 C LIG 1 -6.543 2.101 1.542 0.00 0.00 +0.148 C ATOM 35 O LIG 1 -7.038 1.025 1.880 0.00 0.00 -0.296 OA ATOM 36 C LIG 1 -7.398 3.331 1.374 0.00 0.00 +0.087 C ENDBRANCH 9 34 BRANCH 14 37 ATOM 37 O LIG 1 -4.227 -1.933 -0.929 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 -4.206 -2.394 -1.784 0.00 0.00 +0.292 HD ENDBRANCH 14 37 BRANCH 16 39 ATOM 39 O LIG 1 0.445 -2.877 -1.140 0.00 0.00 -0.494 OA ATOM 40 C LIG 1 0.661 -4.104 -0.434 0.00 0.00 +0.277 C ENDBRANCH 16 39 TORSDOF 7