REMARK Name = BDB031200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.106 0.052 0.696 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.774 0.647 -0.393 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.006 1.333 -1.334 0.00 0.00 +0.032 A ATOM 4 C LIG 1 1.396 1.434 -1.218 0.00 0.00 -0.027 A ATOM 5 C LIG 1 2.126 2.239 -2.263 0.00 0.00 +0.046 C ATOM 6 C LIG 1 2.070 0.796 -0.155 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.290 0.129 0.802 0.00 0.00 +0.071 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.461 0.833 -0.066 0.00 0.00 -0.329 N ATOM 9 C LIG 1 4.132 1.044 1.216 0.00 0.00 +0.106 C ATOM 10 C LIG 1 4.665 -0.252 1.814 0.00 0.00 +0.038 C ATOM 11 C LIG 1 5.419 -1.167 0.830 0.00 0.00 +0.060 C ATOM 12 C LIG 1 4.691 -1.254 -0.523 0.00 0.00 +0.038 C ATOM 13 C LIG 1 4.212 0.085 -1.076 0.00 0.00 +0.106 C BRANCH 11 14 ATOM 14 N LIG 1 6.875 -0.895 0.828 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 7.659 -2.110 0.507 0.00 0.00 +0.100 C ATOM 16 C LIG 1 9.185 -1.877 0.611 0.00 0.00 +0.099 C ATOM 17 N LIG 1 9.640 -0.762 -0.239 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 11.070 -0.525 -0.063 0.00 0.00 +0.105 C ATOM 19 C LIG 1 8.864 0.446 0.097 0.00 0.00 +0.099 C ATOM 20 C LIG 1 7.340 0.206 -0.031 0.00 0.00 +0.100 C ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 22 ATOM 21 C LIG 1 -0.329 -1.066 2.796 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.925 -0.601 1.592 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 N LIG 1 -2.170 0.526 -0.466 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.576 -0.011 0.291 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.151 0.971 -1.338 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -4.402 0.594 -1.029 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 -5.419 0.971 -1.832 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -5.197 1.772 -2.941 0.00 0.00 +0.076 A ATOM 29 BR LIG 1 -6.569 2.366 -4.091 0.00 0.00 -0.045 Br ATOM 30 C LIG 1 -3.889 2.113 -3.186 0.00 0.00 +0.133 A ATOM 31 N LIG 1 -2.862 1.722 -2.409 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 -6.755 0.623 -1.468 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -7.249 0.406 -2.336 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -7.082 -0.391 -0.529 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -8.057 -0.161 0.454 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -8.435 -1.222 1.300 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -7.867 -2.495 1.182 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -8.312 -3.612 2.079 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -6.923 -2.719 0.182 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.539 -1.679 -0.666 0.00 0.00 +0.024 A BRANCH 35 41 ATOM 41 P LIG 1 -8.811 1.419 0.733 0.00 0.00 +0.112 P ATOM 42 O LIG 1 -9.828 1.452 1.851 0.00 0.00 -0.317 OA ATOM 43 C LIG 1 -7.547 2.656 1.057 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -9.601 2.011 -0.770 0.00 0.00 +0.086 C ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 8