REMARK Name = BDB041379 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.852 0.755 -1.553 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.443 0.430 -2.870 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.752 -0.250 -3.120 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.951 -0.477 -4.524 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.069 0.023 -5.295 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.562 -0.617 -2.018 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.207 -0.301 -0.694 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.274 0.764 -4.352 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.004 0.378 -0.492 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.169 1.438 -1.223 0.00 0.00 +0.121 C BRANCH 10 13 ATOM 11 C LIG 1 -4.570 -1.294 -0.031 0.00 0.00 +0.007 C ATOM 12 C LIG 1 -3.231 -0.598 -0.361 0.00 0.00 +0.089 C ATOM 13 N LIG 1 -3.330 0.535 -1.296 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 -4.589 1.288 -1.229 0.00 0.00 +0.140 C ATOM 15 C LIG 1 -4.961 1.814 0.138 0.00 0.00 +0.062 A ATOM 16 C LIG 1 -5.317 0.950 1.181 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -5.679 1.535 2.406 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -5.647 2.915 2.564 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.255 3.660 1.480 0.00 0.00 +0.213 A ATOM 20 N LIG 1 -4.913 3.168 0.283 0.00 0.00 -0.216 NA ATOM 21 C LIG 1 -5.359 -0.558 1.080 0.00 0.00 +0.041 C BRANCH 11 23 ATOM 22 C LIG 1 -5.559 -3.573 0.629 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -4.295 -2.762 0.378 0.00 0.00 +0.002 C ENDBRANCH 11 23 BRANCH 19 24 ATOM 24 O LIG 1 -5.194 5.012 1.557 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -4.904 5.213 0.649 0.00 0.00 +0.294 HD ENDBRANCH 19 24 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.110 -0.769 0.450 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 3.593 -0.377 0.270 0.00 0.00 -0.034 A ATOM 28 C LIG 1 4.055 0.962 0.157 0.00 0.00 -0.017 A ATOM 29 C LIG 1 3.139 2.154 0.150 0.00 0.00 +0.046 C ATOM 30 C LIG 1 5.453 1.154 0.053 0.00 0.00 +0.116 A ATOM 31 N LIG 1 6.161 2.327 -0.041 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 7.448 2.032 -0.106 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 7.558 0.694 -0.060 0.00 0.00 -0.247 N ATOM 34 C LIG 1 8.865 0.094 -0.113 0.00 0.00 +0.175 C ATOM 35 C LIG 1 6.335 0.077 0.044 0.00 0.00 +0.092 A ATOM 36 C LIG 1 5.916 -1.258 0.133 0.00 0.00 -0.023 A ATOM 37 C LIG 1 6.832 -2.446 0.136 0.00 0.00 +0.046 C ATOM 38 C LIG 1 4.526 -1.441 0.257 0.00 0.00 +0.010 A ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 C LIG 1 1.681 -0.426 1.894 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 0.518 -1.260 2.381 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -0.016 -2.171 1.772 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 0.109 -0.891 3.619 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 0.623 -0.156 4.008 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 7 26 TORSDOF 9