REMARK Name = BDB036076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.150 -2.080 -1.770 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.761 -0.819 -1.566 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.984 0.342 -1.589 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.605 0.260 -1.805 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -0.011 -0.990 -1.994 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.774 -2.161 -1.989 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.434 -1.093 -2.280 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.349 -0.851 -1.246 0.00 0.00 -0.297 N ATOM 9 C LIG 1 1.969 -0.980 0.165 0.00 0.00 +0.108 C ATOM 10 C LIG 1 2.936 -0.259 1.101 0.00 0.00 +0.026 C ATOM 11 C LIG 1 4.375 -0.706 0.826 0.00 0.00 -0.024 C ATOM 12 C LIG 1 4.747 -2.118 1.369 0.00 0.00 +0.023 C ATOM 13 C LIG 1 6.003 -1.522 2.044 0.00 0.00 +0.065 C ATOM 14 C LIG 1 5.397 -0.115 1.840 0.00 0.00 +0.023 C ATOM 15 C LIG 1 4.731 -0.431 -0.639 0.00 0.00 +0.026 C ATOM 16 C LIG 1 3.747 -1.142 -1.565 0.00 0.00 +0.108 C ATOM 17 O LIG 1 1.751 -1.411 -3.424 0.00 0.00 -0.270 OA BRANCH 13 18 ATOM 18 C LIG 1 7.260 -1.768 1.364 0.00 0.00 -0.094 C ATOM 19 C LIG 1 8.293 -1.964 0.783 0.00 0.00 -0.066 C BRANCH 19 20 ATOM 20 C LIG 1 9.506 -2.184 0.061 0.00 0.00 +0.030 A ATOM 21 C LIG 1 10.447 -1.180 -0.089 0.00 0.00 -0.003 A ATOM 22 C LIG 1 10.440 0.227 0.407 0.00 0.00 +0.146 C ATOM 23 N LIG 1 11.728 0.739 -0.048 0.00 0.00 -0.282 N ATOM 24 C LIG 1 12.387 -0.174 -0.859 0.00 0.00 +0.248 C ATOM 25 O LIG 1 13.405 -0.014 -1.505 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 11.602 -1.413 -0.835 0.00 0.00 +0.043 A ATOM 27 C LIG 1 11.874 -2.625 -1.445 0.00 0.00 +0.013 A ATOM 28 C LIG 1 10.937 -3.646 -1.283 0.00 0.00 +0.002 A ATOM 29 C LIG 1 9.761 -3.425 -0.539 0.00 0.00 +0.017 A BRANCH 23 30 ATOM 30 C LIG 1 12.030 2.166 0.001 0.00 0.00 +0.163 C ATOM 31 C LIG 1 11.488 2.897 -1.239 0.00 0.00 +0.240 C ATOM 32 O LIG 1 10.480 2.543 -1.850 0.00 0.00 -0.273 OA ATOM 33 N LIG 1 12.124 4.069 -1.574 0.00 0.00 -0.255 N ATOM 34 H LIG 1 11.730 4.575 -2.356 0.00 0.00 +0.158 HD ATOM 35 C LIG 1 13.118 4.712 -0.879 0.00 0.00 +0.219 C ATOM 36 O LIG 1 13.465 5.849 -1.183 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 13.684 3.990 0.322 0.00 0.00 +0.098 C ATOM 38 C LIG 1 13.513 2.484 0.193 0.00 0.00 +0.041 C ENDBRANCH 23 30 ENDBRANCH 19 20 ENDBRANCH 13 18 ENDBRANCH 5 7 BRANCH 2 39 ATOM 39 N LIG 1 -4.156 -0.824 -1.354 0.00 0.00 -0.281 N ATOM 40 H LIG 1 -4.552 -1.762 -1.349 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -5.023 0.252 -1.299 0.00 0.00 +0.235 C ATOM 42 O LIG 1 -4.727 1.437 -1.433 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C LIG 1 -6.480 -0.192 -1.036 0.00 0.00 +0.149 C ATOM 44 C LIG 1 -6.682 -0.497 0.464 0.00 0.00 +0.061 C ATOM 45 C LIG 1 -8.010 0.240 0.809 0.00 0.00 +0.037 C ATOM 46 C LIG 1 -8.142 0.527 2.278 0.00 0.00 -0.017 A ATOM 47 C LIG 1 -9.088 -0.340 2.830 0.00 0.00 +0.032 A ATOM 48 C LIG 1 -9.324 -0.367 4.192 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -8.633 0.539 4.998 0.00 0.00 +0.043 A ATOM 50 C LIG 1 -7.706 1.435 4.447 0.00 0.00 +0.020 A ATOM 51 CL LIG 1 -8.917 0.552 6.697 0.00 0.00 -0.083 Cl ATOM 52 N LIG 1 -9.682 -1.224 1.887 0.00 0.00 -0.343 N ATOM 53 H LIG 1 -9.261 -2.147 2.010 0.00 0.00 +0.146 HD ATOM 54 C LIG 1 -7.447 1.428 3.074 0.00 0.00 +0.007 A ATOM 55 C LIG 1 -9.296 -0.610 0.591 0.00 0.00 +0.115 C ATOM 56 C LIG 1 -7.897 1.482 -0.111 0.00 0.00 +0.068 C ATOM 57 N LIG 1 -7.440 0.890 -1.385 0.00 0.00 -0.301 NA ATOM 58 H LIG 1 -6.938 1.599 -1.932 0.00 0.00 +0.123 HD BRANCH 44 59 ATOM 59 C LIG 1 -6.537 -1.957 0.868 0.00 0.00 -0.005 A ATOM 60 C LIG 1 -5.878 -2.270 2.069 0.00 0.00 +0.145 A ATOM 61 F LIG 1 -5.377 -1.275 2.818 0.00 0.00 -0.204 F ATOM 62 C LIG 1 -5.720 -3.592 2.490 0.00 0.00 +0.076 A ATOM 63 CL LIG 1 -4.899 -3.953 3.960 0.00 0.00 -0.081 Cl ATOM 64 C LIG 1 -6.226 -4.634 1.719 0.00 0.00 +0.023 A ATOM 65 C LIG 1 -6.882 -4.348 0.524 0.00 0.00 +0.002 A ATOM 66 C LIG 1 -7.035 -3.023 0.100 0.00 0.00 +0.007 A ENDBRANCH 44 59 BRANCH 56 67 ATOM 67 C LIG 1 -9.195 2.299 -0.295 0.00 0.00 +0.025 C BRANCH 67 68 ATOM 68 C LIG 1 -9.060 3.779 -0.758 0.00 0.00 -0.036 C ATOM 69 C LIG 1 -8.403 4.632 0.344 0.00 0.00 +0.010 C ATOM 70 C LIG 1 -10.484 4.328 -0.999 0.00 0.00 +0.010 C ATOM 71 C LIG 1 -8.259 3.929 -2.059 0.00 0.00 +0.010 C ENDBRANCH 67 68 ENDBRANCH 56 67 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 1 73 ATOM 72 C LIG 1 -2.477 -4.404 -2.193 0.00 0.00 +0.277 C ATOM 73 O LIG 1 -3.004 -3.162 -1.731 0.00 0.00 -0.493 OA ENDBRANCH 1 73 TORSDOF 10