REMARK Name = BDB011547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.916 -0.640 -0.333 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -3.116 -1.611 -0.447 0.00 0.00 +0.142 C ATOM 3 C LIG 1 -4.063 -1.476 0.766 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -5.319 -2.319 0.591 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -6.000 -1.958 -0.609 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -5.203 -2.198 -1.767 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -3.940 -1.344 -1.732 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -2.693 -2.994 -0.566 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -1.657 -3.386 0.238 0.00 0.00 +0.144 A ATOM 10 C LIG 1 -0.322 -3.006 -0.009 0.00 0.00 +0.079 A ATOM 11 C LIG 1 0.679 -3.602 0.770 0.00 0.00 +0.028 A ATOM 12 C LIG 1 0.365 -4.540 1.761 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -0.959 -4.911 1.970 0.00 0.00 +0.021 A ATOM 14 BR LIG 1 -1.379 -6.195 3.290 0.00 0.00 -0.050 Br ATOM 15 N LIG 1 0.007 -2.062 -1.035 0.00 0.00 -0.262 N ATOM 16 C LIG 1 -1.971 -4.348 1.203 0.00 0.00 +0.062 A ATOM 17 C LIG 1 -0.853 -1.020 -1.375 0.00 0.00 +0.244 C ATOM 18 O LIG 1 -0.761 -0.380 -2.428 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 -2.399 1.654 0.496 0.00 0.00 +0.230 C ATOM 20 N LIG 1 -2.241 0.774 -0.550 0.00 0.00 -0.299 N ATOM 21 H LIG 1 -2.073 1.130 -1.487 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -2.473 1.268 1.663 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -2.566 3.141 0.089 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -1.356 3.641 -0.696 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 -3.665 5.042 1.136 0.00 0.00 +0.101 C ATOM 26 N LIG 1 -2.712 3.957 1.314 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 -3.032 3.340 2.068 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 15 28 ATOM 28 C LIG 1 1.171 -2.306 -1.897 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 2.492 -1.773 -1.366 0.00 0.00 -0.019 A ATOM 30 C LIG 1 2.760 -0.409 -1.083 0.00 0.00 +0.025 A ATOM 31 C LIG 1 2.066 0.808 -1.234 0.00 0.00 +0.143 A ATOM 32 N LIG 1 2.758 1.864 -0.820 0.00 0.00 -0.174 NA ATOM 33 N LIG 1 3.916 1.356 -0.347 0.00 0.00 -0.231 N ATOM 34 C LIG 1 4.001 -0.022 -0.565 0.00 0.00 +0.075 A ATOM 35 C LIG 1 5.050 -0.945 -0.406 0.00 0.00 +0.028 A ATOM 36 C LIG 1 4.809 -2.278 -0.732 0.00 0.00 +0.002 A ATOM 37 C LIG 1 3.562 -2.683 -1.196 0.00 0.00 +0.006 A BRANCH 33 38 ATOM 38 C LIG 1 4.829 2.214 0.333 0.00 0.00 +0.083 A ATOM 39 C LIG 1 4.925 3.586 0.019 0.00 0.00 +0.077 A ATOM 40 C LIG 1 5.808 4.398 0.754 0.00 0.00 +0.021 A ATOM 41 C LIG 1 6.581 3.867 1.787 0.00 0.00 +0.001 A ATOM 42 C LIG 1 6.479 2.517 2.102 0.00 0.00 +0.002 A ATOM 43 C LIG 1 5.607 1.694 1.385 0.00 0.00 +0.029 A BRANCH 39 44 ATOM 44 C LIG 1 4.234 4.217 -1.077 0.00 0.00 +0.101 C ATOM 45 N LIG 1 3.753 4.794 -1.962 0.00 0.00 -0.191 NA ENDBRANCH 39 44 ENDBRANCH 33 38 ENDBRANCH 28 29 ENDBRANCH 15 28 TORSDOF 7