REMARK Name = BDB042957 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.162 1.311 -1.593 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.530 1.613 -0.374 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.865 2.737 0.298 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 4.737 3.553 -0.317 0.00 0.00 +0.247 A ATOM 5 N LIG 1 5.301 3.340 -1.519 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 5.011 2.191 -2.168 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.515 0.802 0.165 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.243 0.916 -0.589 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.146 0.733 0.473 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.130 -0.048 0.049 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -1.699 1.249 -0.374 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -0.833 1.938 0.609 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.866 0.303 1.744 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.216 0.996 1.588 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.140 1.457 -0.125 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -3.945 1.151 -1.431 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -3.510 2.061 -2.591 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.878 -0.310 -1.887 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -3.753 0.780 1.136 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.157 1.297 1.501 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -6.318 0.381 1.071 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -6.743 -0.584 2.093 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 -5.728 -1.563 2.453 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 -8.057 -1.192 1.793 0.00 0.00 +0.115 C BRANCH 24 25 ATOM 25 C LIG 1 -8.367 -1.844 0.411 0.00 0.00 +0.129 C ATOM 26 C LIG 1 -7.410 -2.968 0.033 0.00 0.00 +0.039 C BRANCH 25 27 ATOM 27 O LIG 1 -8.365 -0.904 -0.673 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -9.548 -0.121 -0.753 0.00 0.00 +0.194 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 3.927 0.173 -2.332 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 5.293 -1.448 -1.053 0.00 0.00 +0.082 A ATOM 31 C LIG 1 4.125 -1.045 -1.717 0.00 0.00 +0.143 A ATOM 32 C LIG 1 3.074 -1.964 -1.864 0.00 0.00 +0.050 A ATOM 33 C LIG 1 3.158 -3.239 -1.301 0.00 0.00 +0.042 A ATOM 34 C LIG 1 4.313 -3.612 -0.626 0.00 0.00 +0.124 A ATOM 35 F LIG 1 4.403 -4.841 -0.102 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.387 -2.740 -0.513 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 7.001 -0.152 0.190 0.00 0.00 -0.295 N ATOM 38 C LIG 1 6.527 -0.639 -1.034 0.00 0.00 +0.250 C ATOM 39 O LIG 1 7.111 -0.521 -2.107 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 8.326 0.499 0.248 0.00 0.00 +0.070 C ATOM 41 C LIG 1 9.457 -0.442 -0.171 0.00 0.00 +0.028 C ATOM 42 C LIG 1 8.375 1.818 -0.523 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 6.722 -1.076 2.486 0.00 0.00 +0.024 C ATOM 44 C LIG 1 6.198 -0.126 1.419 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15