REMARK Name = BDB017902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.896 -0.223 0.747 0.00 0.00 -0.011 A ATOM 2 C LIG 1 3.202 -0.916 -0.261 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.827 -0.754 -0.356 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.896 -1.413 -1.269 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.373 -1.004 -0.915 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.373 0.027 0.139 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.227 -2.192 -2.142 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.097 0.071 0.489 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.766 0.741 1.490 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.103 1.523 2.351 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.152 0.609 1.617 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.294 -0.415 1.290 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.885 -1.389 2.225 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.750 -1.841 3.228 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.044 -1.338 3.305 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.115 -1.911 4.522 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.479 -0.386 2.392 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.612 0.066 1.392 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 5.413 -0.349 0.890 0.00 0.00 +0.111 C ATOM 20 C LIG 1 5.828 -0.706 2.325 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 5.886 -1.428 0.066 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 6.850 -1.283 -0.013 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 6.108 0.946 0.403 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 8.222 1.904 -0.039 0.00 0.00 +0.194 C ATOM 25 O LIG 1 7.532 0.751 0.428 0.00 0.00 -0.380 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -0.798 1.216 -0.534 0.00 0.00 -0.347 OA BRANCH 26 27 ATOM 27 C LIG 1 -0.643 2.455 0.145 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -1.306 3.543 -0.682 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -0.680 4.930 -0.643 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -0.534 4.080 -1.873 0.00 0.00 +0.012 C BRANCH 28 31 ATOM 31 C LIG 1 -2.804 3.368 -0.832 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 O LIG 1 -3.421 4.526 -1.385 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 -3.422 5.201 -0.688 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 34 ATOM 34 C LIG 1 -1.552 -1.337 -1.708 0.00 0.00 +0.148 C BRANCH 34 35 ATOM 35 C LIG 1 -2.415 -2.422 -1.083 0.00 0.00 -0.005 A ATOM 36 C LIG 1 -3.828 -2.384 -1.086 0.00 0.00 +0.094 A ATOM 37 C LIG 1 -4.570 -3.377 -0.429 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -3.914 -4.438 0.189 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 -4.829 -5.650 0.996 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -2.529 -4.534 0.144 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -1.789 -3.539 -0.494 0.00 0.00 +0.008 A BRANCH 36 42 ATOM 42 S LIG 1 -4.697 -1.101 -1.974 0.00 0.00 -0.006 S ATOM 43 O LIG 1 -4.778 0.035 -1.076 0.00 0.00 -0.170 OA ATOM 44 O LIG 1 -4.058 -0.994 -3.272 0.00 0.00 -0.170 OA ATOM 45 C LIG 1 -6.344 -1.672 -2.278 0.00 0.00 +0.200 C ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 13