REMARK Name = BDB034183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.667 -0.199 0.169 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.617 0.030 -0.241 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.732 0.201 0.588 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.967 0.416 -0.005 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -4.305 0.602 0.627 0.00 0.00 +0.144 C ATOM 6 N LIG 1 -5.173 0.847 -0.519 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -4.505 0.673 -1.717 0.00 0.00 +0.248 C ATOM 8 O LIG 1 -4.961 0.661 -2.843 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -3.091 0.457 -1.391 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.014 0.294 -2.236 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.766 0.084 -1.644 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 -6.623 0.901 -0.358 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -7.236 -0.488 -0.556 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -6.886 -1.460 0.116 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -8.190 -0.625 -1.530 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -8.604 -1.543 -1.616 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -8.576 0.285 -2.478 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -9.450 0.001 -3.295 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.859 1.610 -2.494 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -7.338 2.013 -1.126 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 2.461 -0.072 1.838 0.00 0.00 +0.097 C ATOM 22 C LIG 1 0.952 -0.387 1.562 0.00 0.00 +0.190 C ATOM 23 C LIG 1 0.604 -1.814 2.013 0.00 0.00 +0.046 C ATOM 24 C LIG 1 0.892 -2.011 3.498 0.00 0.00 +0.004 C ATOM 25 C LIG 1 2.321 -1.623 3.870 0.00 0.00 +0.002 C ATOM 26 C LIG 1 2.686 -0.226 3.361 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 4.982 -0.927 -0.273 0.00 0.00 +0.048 C ATOM 28 C LIG 1 4.800 -0.485 1.209 0.00 0.00 +0.094 C ATOM 29 N LIG 1 3.394 -0.968 1.114 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 3.450 -0.659 -0.340 0.00 0.00 +0.094 C BRANCH 27 32 ATOM 31 C LIG 1 7.369 0.021 -0.926 0.00 0.00 +0.057 A ATOM 32 C LIG 1 5.984 -0.108 -1.213 0.00 0.00 -0.024 A ATOM 33 C LIG 1 5.538 0.504 -2.406 0.00 0.00 +0.006 A ATOM 34 C LIG 1 6.397 1.220 -3.247 0.00 0.00 +0.020 A ATOM 35 C LIG 1 7.742 1.336 -2.920 0.00 0.00 +0.042 A ATOM 36 CL LIG 1 8.803 2.212 -3.952 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 8.234 0.738 -1.767 0.00 0.00 +0.039 A BRANCH 31 39 ATOM 38 N LIG 1 8.389 -1.076 1.196 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 7.930 -0.596 0.244 0.00 0.00 +0.099 C ENDBRANCH 31 39 ENDBRANCH 27 32 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6