REMARK Name = BDB049597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.633 -2.044 1.647 0.00 0.00 +0.064 C ATOM 2 C LIG 1 -2.364 -0.720 1.011 0.00 0.00 +0.028 A ATOM 3 N LIG 1 -1.208 0.005 1.248 0.00 0.00 -0.339 N ATOM 4 C LIG 1 -1.283 1.241 0.625 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -2.494 1.279 -0.065 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.819 2.440 -0.796 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.927 3.517 -0.820 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.715 3.465 -0.133 0.00 0.00 +0.132 A ATOM 9 C LIG 1 -0.381 2.325 0.607 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -3.152 0.028 0.140 0.00 0.00 +0.050 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -4.443 -0.354 -0.429 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -5.423 0.384 -0.373 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.567 -1.663 -1.132 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -3.473 -2.272 -1.765 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -3.635 -3.495 -2.421 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -4.888 -4.105 -2.455 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -5.082 -5.612 -3.261 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.986 -3.500 -1.844 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -5.826 -2.277 -1.188 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 3 20 ATOM 20 C LIG 1 -0.079 -0.427 2.076 0.00 0.00 +0.157 C BRANCH 20 21 ATOM 21 C LIG 1 1.152 -0.734 1.254 0.00 0.00 -0.024 A ATOM 22 C LIG 1 2.352 -0.050 1.503 0.00 0.00 +0.051 A ATOM 23 C LIG 1 3.489 -0.296 0.732 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.459 -1.277 -0.258 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.279 -1.981 -0.500 0.00 0.00 +0.004 A ATOM 26 C LIG 1 1.132 -1.710 0.248 0.00 0.00 +0.005 A BRANCH 23 27 ATOM 27 O LIG 1 4.600 0.431 1.065 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.399 0.880 -0.043 0.00 0.00 +0.278 C ATOM 29 C LIG 1 5.791 2.324 0.238 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 6.665 0.032 -0.154 0.00 0.00 +0.346 C ATOM 31 O LIG 1 7.470 0.112 -1.070 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 6.824 -0.831 0.881 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 6.075 -0.742 1.511 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 8 34 ATOM 34 O LIG 1 0.051 4.591 -0.262 0.00 0.00 -0.406 OA BRANCH 34 35 ATOM 35 C LIG 1 1.331 4.593 0.343 0.00 0.00 +0.575 C ATOM 36 F LIG 1 2.110 3.602 -0.146 0.00 0.00 -0.133 F ATOM 37 F LIG 1 1.240 4.468 1.685 0.00 0.00 -0.133 F ATOM 38 F LIG 1 1.939 5.770 0.073 0.00 0.00 -0.133 F ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10