REMARK Name = BDB039981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.365 0.402 0.938 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.153 -0.957 0.598 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -1.870 -1.540 0.615 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -0.807 -0.728 0.997 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.647 -1.050 1.122 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.241 0.203 1.568 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.272 1.204 1.697 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.362 2.374 2.022 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.018 0.601 1.338 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.269 1.189 1.321 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.633 0.333 1.832 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.509 -0.749 1.622 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.904 -0.682 1.863 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.394 0.547 2.336 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.552 1.634 2.554 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.184 1.526 2.304 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.875 -1.931 1.578 0.00 0.00 +0.080 C ATOM 18 C LIG 1 7.012 -2.232 2.589 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.667 -3.642 2.600 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.376 -3.328 2.025 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.344 -1.971 0.116 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.237 -2.156 -0.667 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.097 -0.745 -0.283 0.00 0.00 +0.168 A ATOM 24 N LIG 1 6.654 0.231 -1.140 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.411 0.286 -1.860 0.00 0.00 +0.151 C ATOM 26 C LIG 1 7.634 1.175 -1.177 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.626 0.808 -0.401 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 8.291 -0.399 0.160 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -1.654 -2.985 0.254 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.757 -3.594 -0.257 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.671 -3.140 -0.676 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.269 -3.729 1.326 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.761 0.995 0.902 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.227 0.805 -1.562 0.00 0.00 +0.073 C ATOM 35 N LIG 1 -5.169 1.661 -0.343 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.421 2.904 -0.597 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.060 3.760 -1.716 0.00 0.00 +0.096 C ATOM 38 N LIG 1 -5.916 3.007 -2.650 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -6.800 2.853 -2.160 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -5.324 1.675 -2.868 0.00 0.00 +0.100 C BRANCH 34 42 ATOM 41 C LIG 1 -6.305 -1.292 -2.581 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -6.376 -0.248 -1.458 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -7.777 0.367 -1.403 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8