REMARK Name = BDB047921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.336 1.359 0.444 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.881 1.489 -0.833 0.00 0.00 +0.128 A ATOM 3 F LIG 1 3.197 1.685 -0.988 0.00 0.00 -0.205 F ATOM 4 C LIG 1 1.080 1.436 -1.969 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.298 1.245 -1.843 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -0.869 1.114 -0.577 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -0.052 1.177 0.558 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.217 1.388 1.663 0.00 0.00 +0.149 C BRANCH 8 10 ATOM 9 C LIG 1 4.108 -0.259 1.734 0.00 0.00 +0.409 C ATOM 10 N LIG 1 2.791 0.090 2.005 0.00 0.00 -0.252 N ATOM 11 O LIG 1 4.558 -1.378 1.969 0.00 0.00 -0.226 OA BRANCH 9 12 ATOM 12 O LIG 1 4.844 0.794 1.200 0.00 0.00 -0.411 OA BRANCH 12 17 ATOM 13 C LIG 1 10.262 -0.076 -0.304 0.00 0.00 +0.044 C ATOM 14 C LIG 1 8.841 0.172 0.111 0.00 0.00 -0.050 A ATOM 15 C LIG 1 8.443 -0.047 1.438 0.00 0.00 +0.007 A ATOM 16 C LIG 1 7.114 0.148 1.820 0.00 0.00 +0.047 A ATOM 17 C LIG 1 6.180 0.536 0.862 0.00 0.00 +0.133 A ATOM 18 C LIG 1 6.557 0.763 -0.459 0.00 0.00 +0.047 A ATOM 19 C LIG 1 7.886 0.570 -0.835 0.00 0.00 +0.007 A ENDBRANCH 12 17 ENDBRANCH 9 12 BRANCH 10 20 ATOM 20 C LIG 1 1.915 -0.958 2.532 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 1.360 -1.940 1.506 0.00 0.00 +0.322 C ATOM 22 O LIG 1 0.560 -2.830 1.758 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 1.822 -1.787 0.252 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 1.401 -2.512 -0.254 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 O LIG 1 -2.196 0.929 -0.308 0.00 0.00 -0.486 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.073 0.760 -1.427 0.00 0.00 +0.288 C BRANCH 26 27 ATOM 27 C LIG 1 -4.476 0.527 -0.981 0.00 0.00 +0.120 A ATOM 28 C LIG 1 -5.229 1.230 -0.064 0.00 0.00 +0.129 A ATOM 29 C LIG 1 -4.986 2.394 0.806 0.00 0.00 +0.088 C ATOM 30 O LIG 1 -6.465 0.651 -0.001 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 -6.401 -0.387 -0.894 0.00 0.00 +0.228 A ATOM 32 N LIG 1 -5.238 -0.495 -1.509 0.00 0.00 -0.210 NA BRANCH 31 33 ATOM 33 C LIG 1 -7.598 -1.211 -1.035 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -7.565 -2.342 -1.867 0.00 0.00 +0.014 A ATOM 35 C LIG 1 -8.694 -3.151 -2.025 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -9.870 -2.833 -1.351 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -11.262 -3.826 -1.544 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -9.925 -1.717 -0.520 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -8.794 -0.910 -0.363 0.00 0.00 +0.014 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 11