REMARK Name = BDB054435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.680 0.136 -0.765 0.00 0.00 -0.040 A ATOM 2 C LIG 1 0.527 -0.376 -0.255 0.00 0.00 +0.049 A ATOM 3 C LIG 1 1.350 -1.178 -1.047 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.973 -1.457 -2.361 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.210 -0.939 -2.887 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.034 -0.144 -2.092 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.586 0.973 0.113 0.00 0.00 +0.068 C BRANCH 7 13 ATOM 8 C LIG 1 -6.450 1.158 -0.284 0.00 0.00 +0.407 C ATOM 9 N LIG 1 -5.335 0.431 0.152 0.00 0.00 -0.244 N ATOM 10 C LIG 1 -5.463 -0.971 0.549 0.00 0.00 +0.117 C ATOM 11 C LIG 1 -4.365 -1.407 1.505 0.00 0.00 +0.038 C ATOM 12 C LIG 1 -2.980 -1.073 0.941 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -2.938 0.329 0.361 0.00 0.00 -0.037 C ATOM 14 C LIG 1 -4.068 0.985 0.042 0.00 0.00 +0.081 C ATOM 15 O LIG 1 -6.406 2.317 -0.683 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.967 -1.264 2.071 0.00 0.00 +0.312 C ATOM 17 O LIG 1 -1.959 -0.629 3.116 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 O LIG 1 -1.044 -2.223 1.819 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -1.080 -2.594 0.915 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 12 16 BRANCH 8 20 ATOM 20 O LIG 1 -7.602 0.429 -0.229 0.00 0.00 -0.450 OA BRANCH 20 21 ATOM 21 C LIG 1 -8.796 1.103 -0.657 0.00 0.00 +0.233 C BRANCH 21 23 ATOM 22 C LIG 1 -10.703 2.559 0.112 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -9.405 1.877 0.507 0.00 0.00 +0.038 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 2.526 -1.754 -0.655 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 3.001 -1.446 0.661 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 4.347 -2.137 0.874 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 5.458 -1.443 0.170 0.00 0.00 +0.086 A ATOM 28 C LIG 1 5.845 -1.510 -1.152 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.363 -2.228 -2.344 0.00 0.00 +0.088 C ATOM 30 O LIG 1 6.919 -0.682 -1.317 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 7.134 -0.149 -0.072 0.00 0.00 +0.228 A ATOM 32 N LIG 1 6.287 -0.575 0.846 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 8.243 0.793 0.060 0.00 0.00 +0.037 A ATOM 34 C LIG 1 9.054 1.147 -1.029 0.00 0.00 +0.013 A ATOM 35 C LIG 1 10.108 2.051 -0.872 0.00 0.00 +0.001 A ATOM 36 C LIG 1 10.364 2.614 0.376 0.00 0.00 +0.000 A ATOM 37 C LIG 1 9.569 2.275 1.468 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.516 1.370 1.310 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12