REMARK Name = BDB044213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.054 0.227 -0.394 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.265 -0.197 0.096 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.267 -0.709 0.971 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.095 0.588 -1.563 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.510 -0.211 -0.678 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -2.979 1.213 -1.064 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -3.027 2.240 0.088 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -3.403 3.625 -0.469 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -3.480 4.678 0.633 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -4.448 4.262 1.735 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.087 2.894 2.301 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.999 1.831 1.206 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -2.471 -1.120 -1.952 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 O LIG 1 -1.326 -1.990 -1.978 0.00 0.00 -0.387 OA ATOM 15 H LIG 1 -0.563 -1.389 -2.080 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.741 -1.998 -2.087 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 O LIG 1 -3.736 -2.551 -3.410 0.00 0.00 -0.389 OA ATOM 18 H LIG 1 -2.857 -2.965 -3.517 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 -3.785 -3.165 -1.081 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 -5.195 -3.752 -0.850 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -5.835 -4.316 -2.118 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.123 -4.847 0.221 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 1.110 0.197 0.615 0.00 0.00 +0.159 C BRANCH 23 25 ATOM 24 C LIG 1 3.478 -0.444 0.213 0.00 0.00 +0.234 C ATOM 25 N LIG 1 2.330 0.197 -0.184 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.298 0.702 -1.064 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 3.551 -1.076 1.266 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 4.646 -0.353 -0.790 0.00 0.00 +0.162 C BRANCH 28 30 ATOM 29 C LIG 1 6.414 0.704 0.537 0.00 0.00 +0.401 C ATOM 30 N LIG 1 5.878 -0.420 -0.014 0.00 0.00 -0.270 N ATOM 31 H LIG 1 6.031 -1.246 0.552 0.00 0.00 +0.153 HD ATOM 32 O LIG 1 6.100 1.851 0.256 0.00 0.00 -0.226 OA BRANCH 29 33 ATOM 33 O LIG 1 7.335 0.343 1.462 0.00 0.00 -0.451 OA BRANCH 33 35 ATOM 34 C LIG 1 8.957 0.890 3.125 0.00 0.00 +0.048 C ATOM 35 C LIG 1 7.950 1.444 2.137 0.00 0.00 +0.230 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 28 30 BRANCH 28 36 ATOM 36 C LIG 1 4.604 -1.514 -1.796 0.00 0.00 +0.035 C BRANCH 36 37 ATOM 37 C LIG 1 3.453 -1.481 -2.822 0.00 0.00 -0.015 C ATOM 38 C LIG 1 3.506 -2.739 -3.695 0.00 0.00 +0.007 C ATOM 39 C LIG 1 3.493 -0.236 -3.712 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 40 ATOM 40 C LIG 1 1.091 1.416 1.551 0.00 0.00 +0.034 C BRANCH 40 41 ATOM 41 C LIG 1 0.091 1.349 2.723 0.00 0.00 -0.015 C ATOM 42 C LIG 1 0.426 0.228 3.708 0.00 0.00 +0.007 C ATOM 43 C LIG 1 0.070 2.692 3.459 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 23 40 ENDBRANCH 1 23 TORSDOF 19