REMARK Name = BDB043362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.926 -1.286 -1.784 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.173 -1.252 -0.693 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.143 -0.288 -0.901 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.167 0.175 -1.803 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.183 -2.001 0.283 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.362 -0.234 -0.077 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.439 -1.185 -0.695 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -2.867 -2.506 -0.848 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -2.288 -2.659 -0.072 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.761 -1.369 0.095 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -4.508 -1.301 1.500 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -5.215 -1.799 1.943 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -5.850 -0.354 -0.293 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -7.224 -0.600 0.370 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -8.163 0.570 0.064 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -7.867 -1.907 -0.102 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.839 1.222 0.055 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -1.770 2.233 0.540 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -1.165 1.820 1.898 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -0.649 3.022 2.680 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -1.776 4.000 3.013 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -2.884 4.030 1.960 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -2.360 3.661 0.576 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 2.171 -1.865 -1.415 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 2.863 -1.190 -0.356 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 3.293 0.277 -0.651 0.00 0.00 +0.245 C ATOM 27 N LIG 1 3.613 1.119 0.419 0.00 0.00 -0.299 N ATOM 28 C LIG 1 3.708 0.711 1.821 0.00 0.00 +0.110 C ATOM 29 C LIG 1 3.235 1.803 2.774 0.00 0.00 +0.050 C ATOM 30 C LIG 1 3.928 3.136 2.492 0.00 0.00 +0.121 C ATOM 31 C LIG 1 3.721 3.515 1.026 0.00 0.00 +0.050 C ATOM 32 C LIG 1 4.218 2.416 0.100 0.00 0.00 +0.110 C ATOM 33 O LIG 1 3.311 0.700 -1.812 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 O LIG 1 3.368 4.187 3.287 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 3.833 4.192 4.630 0.00 0.00 +0.194 C ENDBRANCH 30 34 ENDBRANCH 25 26 BRANCH 25 36 ATOM 36 C LIG 1 4.080 -2.060 0.023 0.00 0.00 +0.076 C BRANCH 36 37 ATOM 37 C LIG 1 5.224 -2.043 -0.968 0.00 0.00 -0.044 A ATOM 38 C LIG 1 6.419 -1.373 -0.671 0.00 0.00 +0.004 A ATOM 39 C LIG 1 7.475 -1.371 -1.586 0.00 0.00 +0.000 A ATOM 40 C LIG 1 7.348 -2.037 -2.804 0.00 0.00 +0.000 A ATOM 41 C LIG 1 6.163 -2.700 -3.112 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.107 -2.704 -2.199 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 25 36 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.396 -2.053 -3.009 0.00 0.00 +0.041 C BRANCH 43 44 ATOM 44 C LIG 1 0.272 -3.565 -2.776 0.00 0.00 +0.003 C BRANCH 44 46 ATOM 45 C LIG 1 -0.321 -5.782 -3.814 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -0.258 -4.277 -4.022 0.00 0.00 -0.003 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 19