REMARK Name = BDB002116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.540 -0.500 1.367 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -1.991 0.271 1.863 0.00 0.00 +0.152 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.484 -1.141 0.554 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -2.200 -2.561 0.147 0.00 0.00 +0.210 C ATOM 5 O LIG 1 -1.144 -3.129 0.410 0.00 0.00 -0.285 OA ATOM 6 C LIG 1 -3.237 -3.303 -0.585 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -4.447 -2.703 -0.897 0.00 0.00 +0.034 A ATOM 8 C LIG 1 -5.424 -3.429 -1.599 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -5.183 -4.751 -1.979 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -3.969 -5.353 -1.661 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -4.720 -1.311 -0.509 0.00 0.00 +0.210 C ATOM 12 O LIG 1 -5.785 -0.801 -0.848 0.00 0.00 -0.285 OA ATOM 13 C LIG 1 -2.997 -4.632 -0.967 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -3.673 -0.556 0.274 0.00 0.00 +0.103 C BRANCH 14 15 ATOM 15 N LIG 1 -3.963 0.779 0.673 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -5.296 1.140 1.196 0.00 0.00 +0.105 C ATOM 17 C LIG 1 -5.213 2.469 1.941 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -4.797 3.606 1.007 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -4.062 3.101 -0.234 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -3.185 1.895 0.084 0.00 0.00 +0.105 C ENDBRANCH 14 15 ENDBRANCH 1 3 BRANCH 1 24 ATOM 21 C LIG 1 2.437 0.636 0.421 0.00 0.00 +0.022 A ATOM 22 C LIG 1 1.692 -0.095 -0.509 0.00 0.00 +0.013 A ATOM 23 C LIG 1 0.374 -0.473 -0.219 0.00 0.00 +0.024 A ATOM 24 C LIG 1 -0.227 -0.128 0.996 0.00 0.00 +0.031 A ATOM 25 C LIG 1 0.546 0.570 1.937 0.00 0.00 +0.024 A ATOM 26 C LIG 1 1.862 0.952 1.655 0.00 0.00 +0.013 A BRANCH 21 28 ATOM 27 O LIG 1 4.591 1.284 1.111 0.00 0.00 -0.287 OA ATOM 28 C LIG 1 3.843 1.058 0.168 0.00 0.00 +0.186 C BRANCH 28 29 ATOM 29 C LIG 1 4.253 1.262 -1.251 0.00 0.00 +0.052 C ATOM 30 C LIG 1 5.506 1.219 -1.732 0.00 0.00 +0.012 C BRANCH 30 31 ATOM 31 C LIG 1 6.750 0.892 -1.024 0.00 0.00 -0.025 A ATOM 32 C LIG 1 6.885 -0.277 -0.263 0.00 0.00 +0.011 A ATOM 33 C LIG 1 8.099 -0.586 0.356 0.00 0.00 +0.046 A ATOM 34 C LIG 1 9.184 0.269 0.199 0.00 0.00 +0.117 A ATOM 35 C LIG 1 9.075 1.423 -0.567 0.00 0.00 +0.046 A ATOM 36 C LIG 1 7.859 1.733 -1.180 0.00 0.00 +0.011 A BRANCH 34 37 ATOM 37 O LIG 1 10.387 0.006 0.785 0.00 0.00 -0.507 OA ATOM 38 H LIG 1 10.296 -0.798 1.323 0.00 0.00 +0.292 HD ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 1 24 TORSDOF 7