REMARK Name = BDB047189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.966 -0.309 -0.499 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.349 0.479 0.723 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.531 1.129 1.522 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.654 0.170 1.944 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.698 -1.111 1.123 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.340 -0.832 -0.265 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.218 -0.889 -1.343 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.939 -0.533 -2.484 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.539 -0.432 1.724 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.766 -0.903 1.448 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.355 -1.699 2.533 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.567 -2.514 2.111 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.603 -1.624 1.432 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.953 -0.974 0.216 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.732 -0.156 0.626 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -1.083 -0.790 2.782 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.693 -2.469 1.031 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.889 -1.833 1.269 0.00 0.00 +0.216 A ATOM 19 N LIG 1 6.264 -0.891 0.379 0.00 0.00 -0.208 NA ATOM 20 C LIG 1 7.459 -0.281 0.630 0.00 0.00 +0.129 A ATOM 21 C LIG 1 8.271 -0.578 1.721 0.00 0.00 +0.033 A ATOM 22 C LIG 1 7.846 -1.570 2.607 0.00 0.00 +0.007 A ATOM 23 C LIG 1 6.636 -2.221 2.373 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 C LIG 1 7.895 0.753 -0.371 0.00 0.00 +0.262 C ATOM 25 N LIG 1 7.063 0.867 -1.468 0.00 0.00 -0.313 N ATOM 26 H LIG 1 6.312 0.182 -1.518 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 7.405 1.653 -2.627 0.00 0.00 +0.128 C ATOM 28 O LIG 1 8.912 1.419 -0.209 0.00 0.00 -0.269 OA ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 29 ATOM 29 C LIG 1 -5.581 -1.389 -1.130 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -6.688 -0.534 -1.143 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -7.958 -1.106 -0.979 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -8.061 -2.480 -0.811 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -6.999 -3.314 -0.805 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -5.779 -2.754 -0.983 0.00 0.00 +0.124 A BRANCH 30 35 ATOM 35 C LIG 1 -6.528 0.945 -1.352 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -7.659 1.637 -1.021 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.542 1.494 -0.590 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -6.264 1.280 -2.642 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 7 29 BRANCH 1 39 ATOM 39 C LIG 1 -1.087 -1.364 -1.213 0.00 0.00 +0.027 C BRANCH 39 41 ATOM 40 C LIG 1 -0.130 -3.694 -1.326 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -1.114 -2.775 -0.613 0.00 0.00 -0.001 C ENDBRANCH 39 41 ENDBRANCH 1 39 BRANCH 2 42 ATOM 42 O LIG 1 -0.390 1.502 0.332 0.00 0.00 -0.475 OA BRANCH 42 43 ATOM 43 C LIG 1 -0.817 2.643 -0.276 0.00 0.00 +0.122 A ATOM 44 C LIG 1 -1.030 3.783 0.498 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -1.381 4.987 -0.114 0.00 0.00 +0.016 A ATOM 46 C LIG 1 -1.491 5.072 -1.511 0.00 0.00 +0.055 A ATOM 47 C LIG 1 -1.221 3.929 -2.280 0.00 0.00 +0.016 A ATOM 48 C LIG 1 -0.872 2.723 -1.665 0.00 0.00 +0.046 A BRANCH 46 49 ATOM 49 C LIG 1 -1.839 6.388 -2.164 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -2.864 7.032 -1.538 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.214 6.268 -3.468 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -0.791 7.259 -2.155 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 11