REMARK Name = BDB038184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.599 -0.336 -3.350 0.00 0.00 +0.147 A ATOM 2 C LIG 1 1.857 0.050 -4.458 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 2.548 0.793 -5.847 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.506 -0.184 -4.392 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.098 -0.761 -3.337 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.671 -1.114 -2.295 0.00 0.00 +0.220 A ATOM 7 N LIG 1 1.998 -0.904 -2.284 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.090 -1.758 -1.212 0.00 0.00 -0.300 N ATOM 9 C LIG 1 -1.366 -1.853 -1.185 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -1.972 -0.594 -0.562 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -1.377 -0.315 0.829 0.00 0.00 +0.006 C ATOM 12 C LIG 1 0.166 -0.280 0.741 0.00 0.00 +0.024 C ATOM 13 C LIG 1 0.718 -1.552 0.090 0.00 0.00 +0.108 C BRANCH 11 14 ATOM 14 C LIG 1 -1.892 0.997 1.464 0.00 0.00 +0.088 C BRANCH 14 15 ATOM 15 N LIG 1 -3.323 1.100 1.735 0.00 0.00 -0.302 NA ATOM 16 C LIG 1 -4.155 1.673 0.684 0.00 0.00 +0.085 C ATOM 17 C LIG 1 -5.423 0.870 0.380 0.00 0.00 +0.023 C ATOM 18 C LIG 1 -6.225 0.478 1.634 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -5.354 0.411 2.899 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -3.913 0.047 2.546 0.00 0.00 +0.085 C BRANCH 18 21 ATOM 21 C LIG 1 -7.473 1.331 1.800 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.734 0.780 1.492 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -9.919 1.535 1.566 0.00 0.00 +0.038 A ATOM 24 C LIG 1 -9.812 2.869 1.973 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -8.571 3.431 2.288 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -7.409 2.669 2.197 0.00 0.00 +0.004 A BRANCH 23 27 ATOM 27 N LIG 1 -11.191 0.950 1.239 0.00 0.00 -0.255 N ATOM 28 C LIG 1 -12.223 1.703 0.665 0.00 0.00 +0.313 C ATOM 29 O LIG 1 -12.220 2.910 0.441 0.00 0.00 -0.252 OA ATOM 30 N LIG 1 -13.345 0.988 0.316 0.00 0.00 -0.240 N ATOM 31 H LIG 1 -14.075 1.534 -0.117 0.00 0.00 +0.159 HD ATOM 32 C LIG 1 -13.737 -0.210 0.844 0.00 0.00 +0.222 C ATOM 33 O LIG 1 -14.878 -0.638 0.693 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -12.722 -0.912 1.691 0.00 0.00 +0.115 C ATOM 35 C LIG 1 -11.333 -0.503 1.249 0.00 0.00 +0.124 C ENDBRANCH 23 27 ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 4.009 -0.178 -3.385 0.00 0.00 -0.298 N ATOM 37 H LIG 1 4.259 0.670 -3.883 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 9.777 -0.447 -1.406 0.00 0.00 +0.186 A ATOM 39 C LIG 1 9.579 -1.438 -0.287 0.00 0.00 +0.294 A ATOM 40 O LIG 1 10.564 -1.743 0.392 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 8.294 -1.956 -0.061 0.00 0.00 -0.303 N ATOM 42 C LIG 1 7.183 -1.552 -0.876 0.00 0.00 +0.053 A ATOM 43 C LIG 1 7.385 -0.591 -1.874 0.00 0.00 +0.004 A ATOM 44 C LIG 1 6.315 -0.138 -2.672 0.00 0.00 +0.033 A ATOM 45 C LIG 1 5.014 -0.626 -2.509 0.00 0.00 +0.033 A ATOM 46 C LIG 1 4.831 -1.621 -1.556 0.00 0.00 +0.025 A ATOM 47 C LIG 1 5.889 -2.066 -0.744 0.00 0.00 +0.028 A ATOM 48 C LIG 1 8.718 -0.053 -2.126 0.00 0.00 +0.061 A BRANCH 41 49 ATOM 49 C LIG 1 8.164 -2.917 1.054 0.00 0.00 +0.085 C ATOM 50 C LIG 1 7.247 -2.446 2.189 0.00 0.00 +0.030 C ATOM 51 C LIG 1 7.901 -4.356 0.599 0.00 0.00 +0.030 C ENDBRANCH 41 49 BRANCH 38 52 ATOM 52 O LIG 1 11.081 -0.015 -1.584 0.00 0.00 -0.477 OA BRANCH 52 53 ATOM 53 C LIG 1 11.347 1.040 -2.495 0.00 0.00 +0.324 C BRANCH 53 57 ATOM 54 C LIG 1 10.986 3.825 0.062 0.00 0.00 +0.128 C ATOM 55 N LIG 1 11.353 2.631 -0.657 0.00 0.00 -0.316 N ATOM 56 H LIG 1 11.619 1.812 -0.118 0.00 0.00 +0.148 HD ATOM 57 C LIG 1 10.924 2.404 -1.951 0.00 0.00 +0.250 C ATOM 58 O LIG 1 10.295 3.216 -2.623 0.00 0.00 -0.272 OA ENDBRANCH 53 57 ENDBRANCH 52 53 ENDBRANCH 38 52 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 11