REMARK Name = BDB039923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.054 -0.804 0.273 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.153 -1.534 0.738 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.280 -2.281 1.691 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.272 -1.246 -0.167 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.565 -1.734 -0.122 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.473 -1.300 -1.098 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.027 -0.405 -2.103 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.704 0.082 -2.137 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.837 -0.358 -1.142 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.398 -0.029 -0.912 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.594 0.089 0.782 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.265 0.019 0.282 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.253 -0.790 0.835 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.587 -1.568 1.941 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -2.877 -1.540 2.467 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.858 -0.725 1.898 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.693 1.091 0.079 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -4.216 2.568 -0.038 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -3.909 2.392 -1.445 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.689 1.167 -1.471 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.112 0.983 0.653 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -6.837 2.068 0.236 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 -9.166 0.537 0.846 0.00 0.00 +0.151 C ATOM 24 N LIG 1 -8.203 -0.416 0.361 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.844 -0.257 0.258 0.00 0.00 +0.168 A ATOM 26 N LIG 1 -6.336 -1.364 -0.247 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 -7.363 -2.248 -0.469 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -8.478 -1.664 -0.103 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 2.240 1.040 -3.202 0.00 0.00 +0.418 C ATOM 30 F LIG 1 1.787 2.210 -2.675 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.209 1.379 -4.094 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.210 0.536 -3.934 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.901 -1.813 -1.105 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 6.940 -1.092 -0.365 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 6.658 -0.877 1.076 0.00 0.00 +0.097 C ATOM 36 C LIG 1 7.200 0.509 0.888 0.00 0.00 +0.043 C ATOM 37 C LIG 1 8.544 0.870 1.425 0.00 0.00 +0.171 C ATOM 38 O LIG 1 7.968 2.029 2.102 0.00 0.00 -0.378 OA ATOM 39 C LIG 1 6.635 1.664 1.635 0.00 0.00 +0.171 C ATOM 40 C LIG 1 6.996 0.373 -0.593 0.00 0.00 +0.097 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7