REMARK Name = BDB045041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.150 1.563 -1.860 0.00 0.00 -0.347 N ATOM 2 H LIG 1 0.891 2.232 -1.622 0.00 0.00 +0.163 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.269 0.455 -1.084 0.00 0.00 +0.188 C ATOM 4 N LIG 1 -0.345 -0.653 -1.298 0.00 0.00 -0.270 NA ATOM 5 H LIG 1 -0.828 -0.560 -2.201 0.00 0.00 +0.190 HD BRANCH 3 6 ATOM 6 N LIG 1 1.093 0.442 0.001 0.00 0.00 -0.256 N ATOM 7 H LIG 1 1.142 -0.465 0.446 0.00 0.00 +0.158 HD ATOM 8 C LIG 1 1.923 1.458 0.443 0.00 0.00 +0.224 C ATOM 9 O LIG 1 2.001 2.563 -0.096 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 2.725 1.099 1.680 0.00 0.00 +0.131 C BRANCH 10 11 ATOM 11 C LIG 1 3.852 0.139 1.392 0.00 0.00 -0.035 A ATOM 12 C LIG 1 3.882 -1.131 1.990 0.00 0.00 +0.053 A ATOM 13 C LIG 1 4.929 -2.023 1.724 0.00 0.00 +0.162 A ATOM 14 C LIG 1 5.962 -1.645 0.844 0.00 0.00 +0.161 A ATOM 15 C LIG 1 5.934 -0.378 0.255 0.00 0.00 +0.049 A ATOM 16 C LIG 1 4.889 0.507 0.529 0.00 0.00 +0.008 A BRANCH 13 17 ATOM 17 O LIG 1 5.027 -3.283 2.262 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 4.107 -3.639 3.283 0.00 0.00 +0.277 C ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 6.947 -2.578 0.631 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 8.033 -2.211 -0.210 0.00 0.00 +0.277 C ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -1.111 2.333 -1.988 0.00 0.00 +0.168 C BRANCH 21 24 ATOM 22 N LIG 1 -2.845 0.585 -1.723 0.00 0.00 -0.310 N ATOM 23 H LIG 1 -2.272 0.262 -0.948 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -2.269 1.502 -2.579 0.00 0.00 +0.236 C ATOM 25 O LIG 1 -2.655 1.651 -3.738 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.867 -0.318 -2.194 0.00 0.00 +0.139 C BRANCH 26 32 ATOM 27 C LIG 1 -4.154 -3.019 0.483 0.00 0.00 +0.155 A ATOM 28 C LIG 1 -5.335 -2.620 1.115 0.00 0.00 +0.165 A ATOM 29 F LIG 1 -5.806 -3.310 2.165 0.00 0.00 -0.202 F ATOM 30 C LIG 1 -6.043 -1.498 0.690 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -5.574 -0.755 -0.390 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -4.402 -1.141 -1.054 0.00 0.00 -0.027 A ATOM 33 C LIG 1 -3.693 -2.274 -0.606 0.00 0.00 +0.053 A BRANCH 27 35 ATOM 34 C LIG 1 -2.288 -4.498 0.442 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -3.541 -4.128 1.004 0.00 0.00 -0.492 OA ENDBRANCH 27 35 ENDBRANCH 26 32 ENDBRANCH 22 26 ENDBRANCH 21 24 BRANCH 21 36 ATOM 36 C LIG 1 -1.470 2.999 -0.645 0.00 0.00 +0.037 C BRANCH 36 37 ATOM 37 C LIG 1 -2.721 3.901 -0.674 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -2.571 5.078 -1.639 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.013 4.424 0.735 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 21 36 ENDBRANCH 1 21 TORSDOF 13