REMARK Name = BDB045326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.493 0.148 -0.145 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.092 -0.687 -1.222 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.189 -0.900 -2.476 0.00 0.00 +0.045 C ATOM 4 C LIG 1 0.602 0.369 -2.818 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.376 0.914 -1.602 0.00 0.00 +0.053 C ATOM 6 C LIG 1 2.085 2.211 -2.047 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.337 1.219 -0.520 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.246 2.337 -0.015 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.554 -2.054 -0.710 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.890 -2.453 -0.881 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.324 -3.702 -0.434 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.426 -4.566 0.185 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.959 -6.108 0.731 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.097 -4.191 0.363 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.663 -2.940 -0.082 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -0.975 -1.395 -3.690 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.928 -0.591 -4.336 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.640 -1.080 -5.432 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.800 -0.076 -6.212 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.422 -2.374 -5.898 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.485 -3.185 -5.262 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.767 -2.700 -4.167 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.336 0.367 1.070 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.421 0.464 2.282 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -0.880 -0.015 3.638 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.185 -0.773 2.897 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.253 1.597 0.968 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.956 1.157 1.265 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.397 0.399 0.107 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.048 0.571 2.589 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.662 3.508 -0.019 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.887 2.736 1.287 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -6.382 2.400 1.424 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -4.457 3.595 2.483 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.427 -0.107 -1.100 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.288 0.354 0.074 0.00 0.00 +0.218 C ATOM 37 N LIG 1 4.510 -0.302 0.103 0.00 0.00 -0.285 N ATOM 38 H LIG 1 4.696 -0.961 -0.641 0.00 0.00 +0.155 HD ATOM 39 O LIG 1 2.886 1.161 0.899 0.00 0.00 -0.275 OA BRANCH 37 40 ATOM 40 C LIG 1 5.539 -0.153 1.057 0.00 0.00 +0.033 A ATOM 41 C LIG 1 6.695 -0.923 0.873 0.00 0.00 +0.024 A ATOM 42 C LIG 1 7.762 -0.838 1.773 0.00 0.00 +0.017 A ATOM 43 C LIG 1 7.687 0.021 2.872 0.00 0.00 +0.059 A ATOM 44 C LIG 1 6.538 0.794 3.061 0.00 0.00 +0.017 A ATOM 45 C LIG 1 5.471 0.706 2.156 0.00 0.00 +0.024 A BRANCH 43 46 ATOM 46 C LIG 1 8.842 0.081 3.800 0.00 0.00 +0.337 C ATOM 47 O LIG 1 9.875 -0.553 3.691 0.00 0.00 -0.245 OA BRANCH 46 48 ATOM 48 O LIG 1 8.648 0.934 4.821 0.00 0.00 -0.477 OA ATOM 49 H LIG 1 9.475 0.873 5.343 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12