REMARK Name = BDB062419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.164 -0.233 1.523 0.00 0.00 -0.018 A ATOM 2 C LIG 1 1.468 -1.426 1.282 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.093 -1.431 1.000 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.623 -0.237 0.959 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.035 0.948 1.293 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.412 0.954 1.548 0.00 0.00 +0.010 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 5.858 -0.846 0.864 0.00 0.00 +0.055 A ATOM 8 C LIG 1 6.498 0.024 1.785 0.00 0.00 +0.051 A ATOM 9 C LIG 1 5.666 0.750 2.649 0.00 0.00 +0.025 A ATOM 10 C LIG 1 4.267 0.650 2.587 0.00 0.00 +0.010 A ATOM 11 C LIG 1 3.634 -0.206 1.679 0.00 0.00 -0.016 A ATOM 12 C LIG 1 4.461 -0.985 0.856 0.00 0.00 +0.033 A BRANCH 8 13 ATOM 13 N LIG 1 7.896 0.067 1.907 0.00 0.00 -0.326 N ATOM 14 C LIG 1 8.448 -1.175 2.513 0.00 0.00 +0.120 C ATOM 15 C LIG 1 9.992 -1.086 2.588 0.00 0.00 +0.103 C ATOM 16 N LIG 1 10.506 0.040 3.410 0.00 0.00 -0.302 NA ATOM 17 C LIG 1 11.750 0.559 2.837 0.00 0.00 +0.105 C ATOM 18 C LIG 1 9.484 1.094 3.579 0.00 0.00 +0.103 C ATOM 19 C LIG 1 8.567 1.315 2.355 0.00 0.00 +0.120 C ENDBRANCH 8 13 BRANCH 7 21 ATOM 20 C LIG 1 7.578 -1.215 -0.919 0.00 0.00 +0.250 C ATOM 21 N LIG 1 6.558 -1.622 -0.085 0.00 0.00 -0.280 N ATOM 22 H LIG 1 6.160 -2.508 -0.363 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 8.320 -2.034 -1.463 0.00 0.00 -0.270 OA BRANCH 20 28 ATOM 24 C LIG 1 5.694 3.002 -3.024 0.00 0.00 +0.048 C ATOM 25 C LIG 1 6.780 2.237 -2.317 0.00 0.00 +0.006 A ATOM 26 C LIG 1 6.632 0.888 -1.960 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 5.181 0.053 -2.429 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 7.687 0.211 -1.312 0.00 0.00 +0.057 A ATOM 29 C LIG 1 8.915 0.845 -1.103 0.00 0.00 +0.040 A ATOM 30 C LIG 1 9.061 2.198 -1.398 0.00 0.00 +0.061 A ATOM 31 C LIG 1 7.995 2.868 -2.023 0.00 0.00 +0.148 A ATOM 32 F LIG 1 8.163 4.158 -2.357 0.00 0.00 -0.203 F BRANCH 30 33 ATOM 33 N LIG 1 10.312 2.829 -1.250 0.00 0.00 -0.356 N ATOM 34 H LIG 1 10.235 3.844 -1.282 0.00 0.00 +0.142 HD ATOM 35 H LIG 1 10.840 2.501 -0.442 0.00 0.00 +0.142 HD ENDBRANCH 30 33 ENDBRANCH 20 28 ENDBRANCH 7 21 ENDBRANCH 1 11 BRANCH 4 36 ATOM 36 N LIG 1 -1.984 -0.132 0.633 0.00 0.00 -0.285 N ATOM 37 H LIG 1 -2.453 0.717 0.928 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -2.811 -0.910 -0.131 0.00 0.00 +0.217 C ATOM 39 O LIG 1 -4.009 -0.607 -0.177 0.00 0.00 -0.275 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.252 -2.066 -0.941 0.00 0.00 +0.096 C BRANCH 40 41 ATOM 41 C LIG 1 -3.047 -2.381 -2.212 0.00 0.00 +0.009 C BRANCH 41 42 ATOM 42 C LIG 1 -2.668 -1.510 -3.423 0.00 0.00 +0.002 C BRANCH 42 43 ATOM 43 C LIG 1 -2.935 -0.001 -3.321 0.00 0.00 +0.019 C BRANCH 43 44 ATOM 44 C LIG 1 -4.390 0.416 -3.562 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 N LIG 1 -5.306 -0.145 -2.597 0.00 0.00 -0.315 N ATOM 46 H LIG 1 -5.013 -0.197 -1.622 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -6.585 -0.511 -2.933 0.00 0.00 +0.213 C ATOM 48 O LIG 1 -7.048 -0.405 -4.066 0.00 0.00 -0.276 OA BRANCH 47 49 ATOM 49 C LIG 1 -7.392 -1.100 -1.796 0.00 0.00 +0.096 C BRANCH 49 50 ATOM 50 C LIG 1 -7.866 -0.027 -0.820 0.00 0.00 +0.009 C BRANCH 50 51 ATOM 51 C LIG 1 -8.745 -0.584 0.313 0.00 0.00 +0.002 C BRANCH 51 52 ATOM 52 C LIG 1 -10.080 -1.156 -0.186 0.00 0.00 +0.016 C BRANCH 52 53 ATOM 53 C LIG 1 -10.996 -1.642 0.956 0.00 0.00 +0.069 C ATOM 54 C LIG 1 -11.892 -0.593 1.639 0.00 0.00 +0.108 C ATOM 55 C LIG 1 -13.143 -0.320 0.773 0.00 0.00 +0.105 C ATOM 56 N LIG 1 -12.906 1.012 0.255 0.00 0.00 -0.294 N ATOM 57 H LIG 1 -13.602 1.581 -0.209 0.00 0.00 +0.151 HD ATOM 58 C LIG 1 -11.935 1.655 1.002 0.00 0.00 +0.300 C ATOM 59 O LIG 1 -11.691 2.847 0.979 0.00 0.00 -0.253 OA ATOM 60 C LIG 1 -13.321 -1.395 -0.289 0.00 0.00 +0.093 C ATOM 61 N LIG 1 -11.317 0.718 1.807 0.00 0.00 -0.294 N ATOM 62 H LIG 1 -10.633 1.000 2.498 0.00 0.00 +0.151 HD ATOM 63 S LIG 1 -12.261 -2.757 0.252 0.00 0.00 -0.154 S ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 4 36 TORSDOF 17