REMARK Name = BDB005376 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.566 -0.140 -1.212 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.173 0.030 -0.037 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.461 -0.229 -0.388 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.803 -0.232 0.222 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.601 -0.717 -0.952 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.797 -0.927 -2.112 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -3.119 -1.322 -3.221 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.457 -0.602 -1.690 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.209 -0.577 -2.207 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.008 -0.967 -0.878 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.681 -1.105 0.349 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.999 -1.082 1.506 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -7.062 -1.323 0.405 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.858 -1.490 1.925 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.808 -1.417 -0.764 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -7.165 -1.296 -1.991 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.783 -1.076 -2.045 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 18 C LIG 1 4.236 -0.849 -1.536 0.00 0.00 -0.018 A ATOM 19 C LIG 1 2.856 -1.034 -1.413 0.00 0.00 +0.022 A ATOM 20 C LIG 1 2.001 0.071 -1.355 0.00 0.00 +0.079 A ATOM 21 C LIG 1 2.571 1.337 -1.482 0.00 0.00 +0.225 A ATOM 22 N LIG 1 3.905 1.551 -1.587 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 4.702 0.459 -1.603 0.00 0.00 +0.118 A BRANCH 21 24 ATOM 24 O LIG 1 1.722 2.429 -1.479 0.00 0.00 -0.479 OA ATOM 25 C LIG 1 2.384 3.660 -1.747 0.00 0.00 +0.279 C ENDBRANCH 21 24 BRANCH 18 26 ATOM 26 C LIG 1 5.184 -2.017 -1.549 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 5.562 -2.503 -0.166 0.00 0.00 +0.311 C ATOM 28 O LIG 1 5.106 -2.087 0.890 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 6.496 -3.492 -0.279 0.00 0.00 -0.465 OA BRANCH 29 31 ATOM 30 C LIG 1 8.101 -3.251 1.518 0.00 0.00 +0.048 C ATOM 31 C LIG 1 6.953 -4.067 0.955 0.00 0.00 +0.229 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 1 20 BRANCH 4 32 ATOM 32 C LIG 1 -3.211 1.153 0.704 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -3.412 1.385 2.075 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.768 2.654 2.541 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.925 3.714 1.645 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -3.724 3.499 0.279 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -3.370 2.230 -0.187 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 C LIG 1 -4.289 5.015 2.124 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -4.580 6.068 2.516 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 4 32 BRANCH 2 40 ATOM 40 C LIG 1 0.272 0.342 1.316 0.00 0.00 +0.083 C ATOM 41 C LIG 1 1.397 -0.559 1.827 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.593 1.821 1.519 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 10