REMARK Name = BDB047219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.088 -0.735 -0.448 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.706 0.754 -0.062 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.733 0.882 1.478 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.090 0.474 2.071 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.468 -0.941 1.649 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.388 -1.098 0.195 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.438 -1.511 -0.619 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.327 -1.828 -1.798 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.568 1.111 -0.918 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.869 1.073 -0.421 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.959 1.412 -1.345 0.00 0.00 +0.111 C ATOM 12 C LIG 1 4.129 0.437 -1.240 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.484 0.068 0.207 0.00 0.00 +0.176 C ATOM 14 C LIG 1 3.769 0.982 1.199 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.263 0.911 0.975 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.401 1.383 -2.117 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.901 0.213 0.415 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 6.555 -0.987 0.297 0.00 0.00 +0.139 A ATOM 19 C LIG 1 6.699 -1.865 1.378 0.00 0.00 +0.083 A ATOM 20 CL LIG 1 6.029 -1.516 2.930 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 7.403 -3.059 1.212 0.00 0.00 +0.023 A ATOM 22 C LIG 1 7.974 -3.368 -0.024 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.850 -2.479 -1.093 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.150 -1.284 -0.931 0.00 0.00 +0.047 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -4.797 -1.555 -0.065 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -5.513 -2.747 0.062 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -6.829 -2.674 0.542 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -7.356 -1.434 0.872 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -6.676 -0.274 0.749 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -5.416 -0.356 0.263 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -4.902 -4.068 -0.311 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -4.853 -4.288 -1.650 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -5.606 -5.121 0.202 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.639 -4.228 0.169 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 0.008 -1.780 -0.118 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -0.201 -3.346 -2.120 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -0.283 -3.203 -0.609 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -1.830 1.534 -0.584 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.879 2.896 -0.547 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -3.094 3.429 -0.988 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -3.312 4.809 -1.005 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -2.306 5.688 -0.590 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -1.087 5.151 -0.150 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -0.874 3.766 -0.133 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -2.528 7.180 -0.585 0.00 0.00 +0.417 C ATOM 46 F LIG 1 -3.555 7.579 -1.385 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.437 7.879 -1.005 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.817 7.654 0.659 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10