REMARK Name = BDB007026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.294 -0.284 -0.161 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.226 -1.248 -0.532 0.00 0.00 -0.268 N ATOM 3 C LIG 1 2.557 -1.312 -0.087 0.00 0.00 +0.059 A ATOM 4 C LIG 1 3.219 -2.397 -0.646 0.00 0.00 +0.070 A ATOM 5 N LIG 1 4.507 -2.719 -0.415 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 5.163 -1.898 0.439 0.00 0.00 +0.120 A ATOM 7 C LIG 1 4.591 -0.783 1.057 0.00 0.00 +0.040 A ATOM 8 C LIG 1 2.303 -3.205 -1.539 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.090 -4.609 -0.968 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.846 -3.277 -2.968 0.00 0.00 +0.019 C ATOM 11 C LIG 1 3.245 -0.489 0.784 0.00 0.00 +0.036 A ATOM 12 C LIG 1 1.001 -2.366 -1.470 0.00 0.00 +0.126 C ATOM 13 O LIG 1 0.551 0.636 0.617 0.00 0.00 -0.274 OA ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 5.411 0.080 1.982 0.00 0.00 +0.276 C ATOM 15 F LIG 1 6.510 -0.583 2.452 0.00 0.00 -0.200 F ATOM 16 F LIG 1 4.705 0.438 3.094 0.00 0.00 -0.200 F BRANCH 14 17 ATOM 17 C LIG 1 5.883 1.358 1.270 0.00 0.00 +0.084 C BRANCH 17 18 ATOM 18 C LIG 1 6.710 2.247 2.163 0.00 0.00 -0.005 C ATOM 19 C LIG 1 7.582 3.315 1.556 0.00 0.00 +0.004 C ATOM 20 C LIG 1 8.210 2.113 2.206 0.00 0.00 +0.004 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 7 14 BRANCH 1 21 ATOM 21 C LIG 1 -1.113 -0.470 -0.776 0.00 0.00 +0.181 C BRANCH 21 28 ATOM 22 C LIG 1 -2.105 4.162 -2.288 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -2.390 3.115 -1.213 0.00 0.00 +0.065 C ATOM 24 N LIG 1 -3.852 2.881 -1.153 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -4.120 2.938 -0.170 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -4.168 1.519 -1.614 0.00 0.00 +0.101 C ATOM 27 C LIG 1 -3.413 0.395 -0.841 0.00 0.00 +0.085 C ATOM 28 N LIG 1 -1.974 0.721 -0.604 0.00 0.00 -0.287 NA ATOM 29 C LIG 1 -1.526 1.845 -1.446 0.00 0.00 +0.103 C BRANCH 27 30 ATOM 30 C LIG 1 -4.051 0.065 0.546 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 N LIG 1 -5.428 -0.464 0.462 0.00 0.00 -0.296 NA ATOM 32 C LIG 1 -6.462 0.571 0.704 0.00 0.00 +0.112 C ATOM 33 C LIG 1 -7.136 0.474 2.083 0.00 0.00 +0.175 C ATOM 34 O LIG 1 -7.767 -0.791 2.313 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -7.109 -1.875 1.645 0.00 0.00 +0.175 C ATOM 36 C LIG 1 -5.620 -1.601 1.391 0.00 0.00 +0.112 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 7