REMARK Name = BDB030707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.370 -0.343 -0.926 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.928 0.810 -0.333 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.254 1.474 0.696 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.017 1.008 1.171 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.473 -0.138 0.580 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.140 -0.808 -0.453 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.184 -4.141 -4.320 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.050 -3.413 -3.753 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.053 -2.009 -4.222 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.354 -1.039 -3.245 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.094 -0.989 -1.959 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.665 -2.296 -1.534 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.030 -3.494 -2.276 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 N LIG 1 -4.173 1.218 -0.854 0.00 0.00 -0.279 N ATOM 15 H LIG 1 -4.505 0.592 -1.588 0.00 0.00 +0.155 HD ATOM 16 C LIG 1 -4.949 2.277 -0.461 0.00 0.00 +0.267 C ATOM 17 O LIG 1 -4.769 3.082 0.437 0.00 0.00 -0.268 OA BRANCH 16 18 ATOM 18 C LIG 1 -6.228 2.374 -1.275 0.00 0.00 +0.136 C ATOM 19 N LIG 1 -7.314 1.804 -0.847 0.00 0.00 -0.294 NA ATOM 20 H LIG 1 -7.140 1.364 0.069 0.00 0.00 +0.187 HD BRANCH 18 21 ATOM 21 C LIG 1 -6.156 3.132 -2.549 0.00 0.00 +0.074 C ATOM 22 C LIG 1 -6.750 2.733 -3.682 0.00 0.00 +0.061 C ATOM 23 CL LIG 1 -5.332 4.651 -2.512 0.00 0.00 -0.081 Cl BRANCH 22 24 ATOM 24 C LIG 1 -7.392 1.415 -3.892 0.00 0.00 +0.123 C ATOM 25 CL LIG 1 -6.633 -0.057 -3.407 0.00 0.00 -0.063 Cl ATOM 26 N LIG 1 -8.496 1.282 -4.548 0.00 0.00 -0.288 NA ATOM 27 H LIG 1 -8.881 2.193 -4.809 0.00 0.00 +0.188 HD ENDBRANCH 22 24 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 2 14 BRANCH 4 28 ATOM 28 N LIG 1 -0.388 1.715 2.209 0.00 0.00 -0.319 N ATOM 29 H LIG 1 -0.921 2.483 2.611 0.00 0.00 +0.152 HD BRANCH 28 30 ATOM 30 C LIG 1 0.886 1.583 2.707 0.00 0.00 +0.100 C ATOM 31 C LIG 1 1.379 2.222 3.783 0.00 0.00 +0.101 C BRANCH 31 32 ATOM 32 C LIG 1 2.818 1.968 4.174 0.00 0.00 +0.259 C ATOM 33 N LIG 1 3.717 2.028 3.134 0.00 0.00 -0.310 N ATOM 34 H LIG 1 3.396 2.469 2.282 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 3.118 1.816 5.355 0.00 0.00 -0.269 OA BRANCH 33 36 ATOM 36 C LIG 1 5.141 1.975 3.395 0.00 0.00 +0.106 C BRANCH 36 37 ATOM 37 C LIG 1 5.968 1.859 2.117 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C LIG 1 5.792 0.527 1.372 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 6.172 -0.661 2.147 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.603 -0.657 2.525 0.00 0.00 +0.112 C ATOM 41 C LIG 1 8.133 -2.074 2.789 0.00 0.00 +0.175 C ATOM 42 O LIG 1 8.094 -2.903 1.620 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 7.020 -2.568 0.730 0.00 0.00 +0.175 C ATOM 44 C LIG 1 5.824 -1.914 1.441 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 45 ATOM 45 N LIG 1 0.624 3.015 4.644 0.00 0.00 -0.353 N ATOM 46 H LIG 1 -0.318 2.644 4.741 0.00 0.00 +0.143 HD ATOM 47 H LIG 1 1.086 3.038 5.558 0.00 0.00 +0.143 HD ENDBRANCH 31 45 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 13