REMARK Name = BDB062113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.009 -0.743 1.499 0.00 0.00 +0.132 A ATOM 2 N LIG 1 -0.512 0.263 0.686 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.801 -0.124 0.313 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -2.005 -1.341 0.946 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -3.220 -2.025 0.790 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -4.221 -1.462 -0.014 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -3.995 -0.238 -0.652 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -2.786 0.454 -0.504 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.907 -1.700 1.663 0.00 0.00 -0.230 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.481 -2.150 -0.195 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -6.340 -2.508 0.822 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -6.331 -2.365 2.290 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -7.431 -3.123 0.289 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -7.313 -3.171 -1.087 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -6.143 -2.588 -1.373 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -5.695 -2.480 -2.781 0.00 0.00 +0.070 C ENDBRANCH 6 10 BRANCH 2 17 ATOM 17 C LIG 1 0.089 1.502 0.188 0.00 0.00 +0.089 C ATOM 18 C LIG 1 1.055 1.274 -0.978 0.00 0.00 +0.027 C ATOM 19 C LIG 1 1.520 2.576 -1.642 0.00 0.00 +0.033 C ATOM 20 C LIG 1 1.538 3.790 -0.701 0.00 0.00 +0.118 C ATOM 21 C LIG 1 1.764 3.349 0.747 0.00 0.00 +0.033 C ATOM 22 C LIG 1 0.614 2.474 1.255 0.00 0.00 +0.027 C BRANCH 20 23 ATOM 23 O LIG 1 0.267 4.440 -0.834 0.00 0.00 -0.380 OA ATOM 24 C LIG 1 0.281 5.798 -0.408 0.00 0.00 +0.194 C ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 1 26 ATOM 25 N LIG 1 2.551 -0.286 1.785 0.00 0.00 -0.260 N ATOM 26 C LIG 1 1.354 -0.968 2.255 0.00 0.00 +0.156 C ATOM 27 C LIG 1 1.498 -0.193 3.578 0.00 0.00 +0.127 C ATOM 28 C LIG 1 2.795 0.360 2.961 0.00 0.00 +0.223 C ATOM 29 O LIG 1 3.700 1.057 3.355 0.00 0.00 -0.275 OA BRANCH 25 34 ATOM 30 C LIG 1 5.284 -1.545 -1.191 0.00 0.00 +0.138 A ATOM 31 C LIG 1 5.609 -0.496 -0.317 0.00 0.00 +0.084 A ATOM 32 CL LIG 1 7.123 0.334 -0.436 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 4.714 -0.082 0.677 0.00 0.00 +0.047 A ATOM 34 C LIG 1 3.473 -0.707 0.816 0.00 0.00 +0.039 A ATOM 35 C LIG 1 3.144 -1.748 -0.061 0.00 0.00 +0.027 A ATOM 36 C LIG 1 4.041 -2.166 -1.053 0.00 0.00 +0.049 A BRANCH 30 38 ATOM 37 C LIG 1 5.931 -2.976 -2.992 0.00 0.00 +0.277 C ATOM 38 O LIG 1 6.219 -1.881 -2.133 0.00 0.00 -0.494 OA ENDBRANCH 30 38 ENDBRANCH 25 34 ENDBRANCH 1 26 TORSDOF 6