REMARK Name = BDB021652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.371 2.276 1.378 0.00 0.00 +0.057 C ATOM 2 C LIG 1 -0.283 1.372 0.777 0.00 0.00 +0.122 C ATOM 3 O LIG 1 0.616 1.091 1.868 0.00 0.00 -0.468 OA ATOM 4 C LIG 1 1.433 0.011 1.677 0.00 0.00 +0.231 A ATOM 5 C LIG 1 0.961 -1.292 1.776 0.00 0.00 +0.099 A ATOM 6 C LIG 1 1.887 -2.335 1.731 0.00 0.00 +0.023 A ATOM 7 C LIG 1 3.235 -2.034 1.555 0.00 0.00 +0.068 A ATOM 8 C LIG 1 3.603 -0.702 1.435 0.00 0.00 +0.218 A ATOM 9 C LIG 1 -0.475 -1.598 1.923 0.00 0.00 +0.252 C ATOM 10 O LIG 1 -0.815 -2.524 2.655 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.377 -0.852 1.171 0.00 0.00 -0.291 N ATOM 12 N LIG 1 2.736 0.325 1.510 0.00 0.00 -0.177 NA ATOM 13 C LIG 1 -0.938 0.113 0.159 0.00 0.00 +0.155 C ATOM 14 C LIG 1 0.467 2.164 -0.304 0.00 0.00 +0.057 C ENDROOT BRANCH 8 15 ATOM 15 O LIG 1 4.946 -0.455 1.251 0.00 0.00 -0.467 OA BRANCH 15 16 ATOM 16 C LIG 1 5.274 0.909 0.913 0.00 0.00 +0.246 C ATOM 17 C LIG 1 5.141 1.163 -0.590 0.00 0.00 +0.297 C ATOM 18 F LIG 1 5.423 2.476 -0.842 0.00 0.00 -0.200 F ATOM 19 F LIG 1 3.875 0.968 -1.037 0.00 0.00 -0.200 F ATOM 20 C LIG 1 6.111 0.282 -1.401 0.00 0.00 +0.164 C ATOM 21 N LIG 1 7.402 0.004 -0.733 0.00 0.00 -0.294 NA ATOM 22 C LIG 1 7.763 1.054 0.214 0.00 0.00 +0.088 C ATOM 23 C LIG 1 6.737 1.136 1.357 0.00 0.00 +0.066 C BRANCH 21 24 ATOM 24 C LIG 1 8.468 -0.361 -1.671 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 9.080 0.764 -2.524 0.00 0.00 +0.171 C BRANCH 25 26 ATOM 26 O LIG 1 10.070 0.235 -3.404 0.00 0.00 -0.394 OA ATOM 27 H LIG 1 10.780 -0.140 -2.855 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 16 ENDBRANCH 8 15 BRANCH 11 28 ATOM 28 C LIG 1 -2.818 -1.059 1.371 0.00 0.00 +0.140 C BRANCH 28 29 ATOM 29 C LIG 1 -3.337 -2.317 0.652 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 O LIG 1 -3.048 -2.257 -0.753 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -2.077 -2.225 -0.811 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -4.849 -2.548 0.887 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 N LIG 1 -5.736 -1.383 0.663 0.00 0.00 -0.295 NA ATOM 34 C LIG 1 -5.749 -0.983 -0.761 0.00 0.00 +0.120 C ATOM 35 C LIG 1 -6.807 0.050 -1.102 0.00 0.00 -0.030 A ATOM 36 C LIG 1 -7.902 0.278 -0.252 0.00 0.00 -0.042 A ATOM 37 C LIG 1 -8.874 1.224 -0.604 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -8.774 1.922 -1.807 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.701 1.684 -2.663 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.995 -0.453 1.061 0.00 0.00 +0.051 C ATOM 41 C LIG 1 -6.724 0.752 -2.314 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -7.108 -1.704 1.094 0.00 0.00 +0.089 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 10