REMARK Name = BDB040257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.099 -1.614 -0.181 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.644 -0.587 0.410 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.303 0.356 1.101 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.048 -0.809 0.045 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.160 -0.064 0.396 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.414 -0.478 -0.080 0.00 0.00 -0.029 A ATOM 7 C LIG 1 -4.494 -1.643 -0.884 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -3.351 -2.390 -1.234 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -2.125 -1.945 -0.751 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.757 -2.514 -0.944 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.721 -1.116 0.802 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.317 -0.962 0.686 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.505 -1.807 -0.088 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.130 -2.856 -0.772 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.510 -3.040 -0.691 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.288 -2.181 0.083 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.600 -0.106 1.707 0.00 0.00 +0.080 C ATOM 18 C LIG 1 4.070 0.115 3.151 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.373 -0.141 3.721 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.844 -0.654 2.452 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 4.849 1.217 0.967 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.245 2.167 1.870 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 6.144 3.630 -0.445 0.00 0.00 +0.151 C ATOM 24 N LIG 1 6.415 2.247 -0.731 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.862 1.145 -0.129 0.00 0.00 +0.168 A ATOM 26 N LIG 1 6.398 0.068 -0.671 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 7.293 0.465 -1.633 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 7.294 1.777 -1.656 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 -3.443 -3.625 -2.091 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.704 -3.910 -2.512 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -3.000 -4.734 -1.440 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.681 -3.526 -3.215 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -5.688 0.277 0.277 0.00 0.00 +0.081 C BRANCH 33 34 ATOM 34 N LIG 1 -6.029 0.041 1.683 0.00 0.00 -0.324 NA ATOM 35 H LIG 1 -6.051 -0.962 1.860 0.00 0.00 +0.119 HD ATOM 36 H LIG 1 -5.298 0.421 2.281 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 C LIG 1 -5.583 1.788 -0.035 0.00 0.00 +0.026 C BRANCH 37 38 ATOM 38 C LIG 1 -6.919 2.479 0.021 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -7.119 3.787 -0.701 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -7.801 2.543 -1.199 0.00 0.00 +0.004 C ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 6 33 TORSDOF 9