REMARK Name = BDB020105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.720 -0.654 1.546 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.238 -1.691 0.761 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.492 -1.570 0.146 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.217 -0.383 0.334 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.720 0.664 1.129 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.466 0.516 1.738 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.032 -2.654 -0.691 0.00 0.00 -0.015 A ATOM 8 C LIG 1 -3.461 -3.890 -0.152 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -3.401 -4.179 1.325 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.941 -4.891 -1.015 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.015 -4.662 -2.384 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -4.480 -5.625 -3.190 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.616 -3.450 -2.926 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.126 -2.452 -2.084 0.00 0.00 +0.011 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.361 0.294 2.379 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.082 1.146 1.916 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.615 -0.847 2.175 0.00 0.00 +0.244 C ATOM 18 O LIG 1 1.005 -1.975 2.454 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.737 0.223 2.820 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 4.824 -0.339 -0.321 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.362 0.934 -0.530 0.00 0.00 +0.091 A ATOM 22 C LIG 1 5.055 1.978 0.348 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.210 1.742 1.436 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.671 0.471 1.665 0.00 0.00 -0.023 A ATOM 25 C LIG 1 3.981 -0.562 0.771 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 5.908 -1.289 -2.218 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.037 -1.441 -1.105 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.505 3.268 0.253 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 6.431 3.555 -0.787 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -3.528 1.931 1.310 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 N LIG 1 -3.442 2.797 0.157 0.00 0.00 -0.278 N ATOM 32 C LIG 1 -4.279 2.723 -0.908 0.00 0.00 +0.278 C ATOM 33 N LIG 1 -5.371 2.077 -1.048 0.00 0.00 -0.253 NA ATOM 34 H LIG 1 -5.701 2.280 -1.998 0.00 0.00 +0.191 HD ATOM 35 O LIG 1 -3.812 3.467 -1.946 0.00 0.00 -0.464 OA ATOM 36 C LIG 1 -2.646 4.168 -1.481 0.00 0.00 +0.251 C ATOM 37 C LIG 1 -2.213 3.445 -0.214 0.00 0.00 +0.151 C ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8