REMARK Name = BDB007247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.952 -2.271 0.131 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.914 -3.164 -0.161 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.314 -2.713 -0.663 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.555 -1.354 -0.885 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.482 -0.460 -0.608 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.713 -0.910 -0.110 0.00 0.00 +0.025 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -7.097 -0.887 -1.716 0.00 0.00 +0.162 A ATOM 8 C LIG 1 -6.455 0.163 -1.041 0.00 0.00 +0.163 A ATOM 9 C LIG 1 -5.478 -0.080 -0.070 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -5.174 -1.391 0.291 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -4.162 -1.839 1.340 0.00 0.00 +0.142 C ATOM 12 N LIG 1 -3.206 -2.737 0.663 0.00 0.00 -0.260 N ATOM 13 C LIG 1 -3.778 -3.918 0.120 0.00 0.00 +0.225 C ATOM 14 C LIG 1 -5.303 -3.860 -0.098 0.00 0.00 +0.132 C ATOM 15 O LIG 1 -3.163 -4.935 -0.199 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -5.781 -2.453 -0.416 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -6.754 -2.202 -1.393 0.00 0.00 +0.053 A BRANCH 11 18 ATOM 18 C LIG 1 -3.673 -0.882 2.438 0.00 0.00 -0.022 A ATOM 19 C LIG 1 -2.412 -1.028 3.048 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -1.999 -0.189 4.090 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.861 0.787 4.575 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -2.358 1.819 5.855 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.139 0.913 4.044 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.544 0.073 3.000 0.00 0.00 +0.007 A ENDBRANCH 11 18 BRANCH 7 26 ATOM 25 C LIG 1 -8.583 -1.557 -3.457 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -8.024 -0.524 -2.657 0.00 0.00 -0.491 OA ENDBRANCH 7 26 BRANCH 8 27 ATOM 27 O LIG 1 -6.725 1.465 -1.386 0.00 0.00 -0.486 OA BRANCH 27 28 ATOM 28 C LIG 1 -7.598 2.098 -0.437 0.00 0.00 +0.167 C ATOM 29 C LIG 1 -6.902 3.362 0.058 0.00 0.00 +0.051 C ATOM 30 C LIG 1 -8.905 2.450 -1.141 0.00 0.00 +0.051 C ENDBRANCH 27 28 ENDBRANCH 8 27 ENDBRANCH 1 12 BRANCH 4 31 ATOM 31 N LIG 1 1.810 -0.964 -1.395 0.00 0.00 -0.333 N ATOM 32 C LIG 1 1.823 -1.097 -2.857 0.00 0.00 +0.129 C BRANCH 31 33 ATOM 33 C LIG 1 2.336 0.306 -0.863 0.00 0.00 +0.108 C BRANCH 33 34 ATOM 34 C LIG 1 3.877 0.348 -0.918 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.510 -0.807 -0.123 0.00 0.00 +0.006 C ATOM 36 C LIG 1 6.039 -0.722 -0.108 0.00 0.00 +0.019 C ATOM 37 C LIG 1 6.522 0.635 0.439 0.00 0.00 +0.058 C ATOM 38 C LIG 1 5.907 1.781 -0.380 0.00 0.00 +0.019 C ATOM 39 C LIG 1 4.379 1.702 -0.387 0.00 0.00 +0.006 C BRANCH 37 40 ATOM 40 N LIG 1 7.989 0.662 0.586 0.00 0.00 -0.283 NA BRANCH 40 41 ATOM 41 C LIG 1 8.797 0.646 -0.645 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 C LIG 1 8.922 1.989 -1.375 0.00 0.00 +0.225 C ATOM 43 O LIG 1 9.258 3.045 -0.843 0.00 0.00 -0.275 OA ATOM 44 N LIG 1 8.673 1.951 -2.718 0.00 0.00 -0.328 N ATOM 45 H LIG 1 8.800 2.805 -3.246 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 8.528 1.090 -3.227 0.00 0.00 +0.145 HD ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 8.423 1.623 1.623 0.00 0.00 +0.180 C BRANCH 47 48 ATOM 48 C LIG 1 9.922 1.530 1.926 0.00 0.00 +0.225 C ATOM 49 O LIG 1 10.464 0.573 2.471 0.00 0.00 -0.275 OA ATOM 50 N LIG 1 10.657 2.612 1.524 0.00 0.00 -0.328 N ATOM 51 H LIG 1 10.307 3.146 0.726 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 11.660 2.504 1.584 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 4 31 TORSDOF 13