REMARK Name = BDB052791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.205 -0.481 0.222 0.00 0.00 +0.096 C ATOM 2 C LIG 1 0.102 -0.655 -0.597 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -0.010 -1.548 -1.852 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.151 -2.553 -1.807 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -2.401 -1.858 -1.527 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -3.182 -2.507 -1.645 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -2.412 -1.341 -0.162 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.247 -1.080 0.319 0.00 0.00 -0.025 A ATOM 9 C LIG 1 2.053 -0.111 0.924 0.00 0.00 +0.118 A ATOM 10 N LIG 1 3.088 -0.378 1.754 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 3.328 -1.677 2.016 0.00 0.00 +0.215 A ATOM 12 C LIG 1 2.584 -2.717 1.486 0.00 0.00 +0.067 A ATOM 13 C LIG 1 1.525 -2.413 0.633 0.00 0.00 +0.010 A BRANCH 11 14 ATOM 14 O LIG 1 4.367 -2.037 2.850 0.00 0.00 -0.473 OA BRANCH 14 15 ATOM 15 C LIG 1 5.074 -0.936 3.432 0.00 0.00 +0.271 C BRANCH 15 16 ATOM 16 C LIG 1 6.139 -0.381 2.485 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 7.169 -1.375 2.326 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 8.154 -0.922 1.483 0.00 0.00 +0.157 A ATOM 19 C LIG 1 8.085 -1.178 0.108 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.758 -2.039 -0.590 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 9.107 -0.743 -0.743 0.00 0.00 +0.027 A ATOM 22 C LIG 1 10.216 -0.057 -0.232 0.00 0.00 -0.047 A ATOM 23 C LIG 1 11.329 0.373 -1.142 0.00 0.00 +0.044 C ATOM 24 C LIG 1 10.303 0.159 1.150 0.00 0.00 +0.027 A ATOM 25 C LIG 1 9.282 -0.276 2.002 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 9.464 0.004 3.697 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -1.951 1.864 -0.525 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.549 0.996 0.493 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.416 1.379 1.663 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -2.116 3.307 -0.308 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -1.201 4.121 0.565 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.641 3.926 0.957 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -2.265 1.436 -1.900 0.00 0.00 +0.144 C BRANCH 33 39 ATOM 34 C LIG 1 -6.080 1.212 -1.568 0.00 0.00 +0.042 A ATOM 35 N LIG 1 -6.457 0.727 -2.772 0.00 0.00 -0.258 NA ATOM 36 C LIG 1 -5.481 0.486 -3.677 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -4.130 0.704 -3.443 0.00 0.00 +0.064 A ATOM 38 CL LIG 1 -3.006 0.363 -4.706 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -3.733 1.200 -2.194 0.00 0.00 -0.009 A ATOM 40 C LIG 1 -4.744 1.462 -1.253 0.00 0.00 +0.030 A BRANCH 34 41 ATOM 41 C LIG 1 -7.174 1.483 -0.564 0.00 0.00 +0.057 C BRANCH 41 42 ATOM 42 C LIG 1 -7.110 0.592 0.682 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 -7.403 -0.883 0.402 0.00 0.00 +0.160 C BRANCH 43 45 ATOM 44 C LIG 1 -9.759 -0.986 0.746 0.00 0.00 +0.193 C ATOM 45 O LIG 1 -8.688 -1.094 -0.180 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 39 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 14