REMARK Name = BDB038132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.560 -2.879 -1.086 0.00 0.00 -0.300 N ATOM 2 C LIG 1 3.376 -4.002 -0.162 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.970 -3.982 0.444 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.708 -2.663 1.200 0.00 0.00 +0.006 C ATOM 5 C LIG 1 2.368 -1.456 0.509 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.649 -1.741 -0.962 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 6.556 -1.081 -1.948 0.00 0.00 +0.147 A ATOM 8 C LIG 1 7.499 -2.094 -2.010 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 9.152 -1.826 -2.400 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 7.040 -3.360 -1.740 0.00 0.00 +0.137 A ATOM 11 N LIG 1 5.759 -3.640 -1.427 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.890 -2.616 -1.395 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.268 -1.355 -1.656 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.965 0.266 -2.140 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.624 0.327 -2.909 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 2.678 3.898 0.371 0.00 0.00 +0.186 A ATOM 17 C LIG 1 3.110 5.180 -0.305 0.00 0.00 +0.293 A ATOM 18 O LIG 1 2.510 6.223 -0.040 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 4.173 5.121 -1.206 0.00 0.00 -0.308 N ATOM 20 C LIG 1 4.570 6.347 -1.882 0.00 0.00 +0.152 C ATOM 21 C LIG 1 4.880 3.912 -1.464 0.00 0.00 +0.052 A ATOM 22 C LIG 1 4.495 2.747 -0.794 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.186 1.544 -1.008 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.239 1.454 -1.923 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.632 2.630 -2.572 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.961 3.841 -2.351 0.00 0.00 +0.028 A ATOM 27 C LIG 1 3.363 2.769 0.127 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 1.582 4.011 1.210 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 0.981 2.833 1.727 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 3.114 2.740 4.866 0.00 0.00 +0.128 C ATOM 31 N LIG 1 2.274 3.143 3.769 0.00 0.00 -0.316 N ATOM 32 H LIG 1 2.338 4.099 3.431 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 1.731 2.215 2.906 0.00 0.00 +0.250 C ATOM 34 O LIG 1 1.813 1.000 3.064 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.230 -2.450 1.620 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -0.848 -2.130 0.680 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -0.854 -0.769 0.158 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -2.210 -0.430 -0.463 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -2.592 -1.457 -1.534 0.00 0.00 +0.058 C ATOM 40 C LIG 1 -2.527 -2.873 -0.952 0.00 0.00 +0.026 C ATOM 41 C LIG 1 -1.156 -3.136 -0.327 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -3.932 -1.165 -2.125 0.00 0.00 +0.109 A ATOM 43 O LIG 1 -4.995 -1.140 -1.272 0.00 0.00 -0.455 OA ATOM 44 C LIG 1 -6.110 -0.851 -2.014 0.00 0.00 +0.189 A ATOM 45 C LIG 1 -5.752 -0.698 -3.339 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -4.353 -0.900 -3.411 0.00 0.00 +0.046 A BRANCH 44 47 ATOM 47 C LIG 1 -7.395 -0.753 -1.357 0.00 0.00 +0.280 C ATOM 48 N LIG 1 -7.351 -0.965 0.002 0.00 0.00 -0.297 N ATOM 49 H LIG 1 -6.471 -1.301 0.392 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 -8.446 -0.507 -1.942 0.00 0.00 -0.267 OA BRANCH 48 51 ATOM 51 C LIG 1 -8.548 -1.031 0.818 0.00 0.00 +0.160 C ATOM 52 C LIG 1 -8.219 -1.721 2.145 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -7.213 -2.409 2.314 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -9.132 -1.547 3.156 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -8.895 -1.990 4.034 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -10.044 -0.527 3.254 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -10.591 -0.269 4.322 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -10.353 0.226 1.981 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -9.117 0.355 1.105 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11