REMARK Name = BDB025090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.683 0.216 -2.092 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.637 -0.664 -1.764 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.845 -2.089 -2.097 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.888 -2.736 -1.170 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.577 -2.956 -2.056 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.385 -2.186 -2.583 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.206 -0.984 -1.702 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.934 -0.551 -1.274 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.290 -1.103 -1.539 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.183 -0.362 -0.913 0.00 0.00 +0.119 A ATOM 11 N LIG 1 -0.560 0.690 -0.252 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.802 0.569 -0.463 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.916 1.295 -0.035 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.177 0.867 -0.472 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.342 -0.242 -1.312 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.788 -0.159 -2.479 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.222 1.709 0.561 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.010 3.140 0.041 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.670 4.145 0.982 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.102 4.080 2.408 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -0.337 2.788 2.719 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -0.951 1.551 2.071 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -0.178 5.253 2.655 0.00 0.00 +0.308 C ATOM 24 O LIG 1 0.680 5.673 1.897 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.362 5.812 3.866 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 0.299 6.535 3.903 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.396 2.433 -2.413 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.356 1.538 -2.018 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.683 -0.637 -0.902 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 -3.182 -1.085 0.471 0.00 0.00 -0.034 A ATOM 31 C LIG 1 -4.376 -0.563 0.987 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -4.827 -0.950 2.248 0.00 0.00 +0.165 A ATOM 33 F LIG 1 -5.969 -0.415 2.707 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -4.116 -1.865 3.030 0.00 0.00 +0.155 A ATOM 35 C LIG 1 -2.931 -2.395 2.520 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -2.471 -2.009 1.254 0.00 0.00 +0.008 A BRANCH 34 37 ATOM 37 O LIG 1 -4.661 -2.156 4.250 0.00 0.00 -0.492 OA ATOM 38 C LIG 1 -3.982 -3.114 5.052 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -3.122 -1.573 -2.074 0.00 0.00 -0.002 C ATOM 40 C LIG 1 -4.620 -1.429 -2.376 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -2.791 -3.058 -1.882 0.00 0.00 +0.008 C ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 8