REMARK Name = BDB031776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.471 -1.735 1.279 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -1.317 -2.276 0.683 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -0.239 -1.424 0.415 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.240 -0.071 0.725 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.030 0.416 0.281 0.00 0.00 +0.153 A ATOM 6 N LIG 1 1.746 -0.562 -0.282 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.379 0.471 1.348 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.980 -1.653 -0.159 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.345 -2.533 -0.504 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.469 -0.371 1.619 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.099 0.267 -1.964 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.538 -0.750 -1.182 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.290 -1.299 -0.151 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.010 -2.366 0.871 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -3.682 -2.594 1.568 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.297 -2.468 1.658 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.172 -1.537 1.127 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.108 -1.408 1.477 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -6.498 -3.236 2.583 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -4.197 -3.584 0.541 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.599 -0.840 0.061 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.188 0.146 -0.699 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.418 0.701 -1.722 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.087 0.635 -3.178 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.471 0.915 -2.994 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.374 1.721 0.402 0.00 0.00 -0.281 N ATOM 27 H LIG 1 0.731 2.338 0.882 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 2.656 2.318 0.312 0.00 0.00 +0.148 A ATOM 29 C LIG 1 2.751 3.695 0.175 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 1.383 4.738 0.175 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 4.019 4.205 0.049 0.00 0.00 +0.137 A ATOM 32 N LIG 1 5.132 3.447 0.048 0.00 0.00 -0.221 NA ATOM 33 C LIG 1 4.976 2.119 0.178 0.00 0.00 +0.220 A ATOM 34 N LIG 1 3.767 1.553 0.318 0.00 0.00 -0.198 NA BRANCH 33 35 ATOM 35 N LIG 1 6.109 1.304 0.206 0.00 0.00 -0.295 N ATOM 36 C LIG 1 5.822 -0.100 -0.140 0.00 0.00 +0.136 C ATOM 37 C LIG 1 7.100 -0.943 -0.016 0.00 0.00 +0.179 C ATOM 38 O LIG 1 8.173 -0.400 -0.804 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 8.476 0.933 -0.363 0.00 0.00 +0.179 C ATOM 40 C LIG 1 7.265 1.867 -0.507 0.00 0.00 +0.136 C ENDBRANCH 33 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5