REMARK Name = BDB038673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.079 1.525 0.706 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.851 0.132 0.730 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -0.535 -0.356 0.606 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.524 0.520 0.418 0.00 0.00 +0.129 A ATOM 5 N LIG 1 0.318 1.852 0.330 0.00 0.00 -0.238 NA ATOM 6 C LIG 1 -0.951 2.310 0.464 0.00 0.00 +0.136 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 1.853 0.080 0.297 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.338 -1.209 0.463 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.777 -2.241 0.779 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.783 -1.147 0.205 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.708 -2.175 0.226 0.00 0.00 +0.019 A ATOM 12 C LIG 1 6.046 -1.863 -0.049 0.00 0.00 -0.021 A ATOM 13 C LIG 1 6.395 -0.525 -0.357 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.442 0.513 -0.374 0.00 0.00 +0.061 A ATOM 15 C LIG 1 4.125 0.170 -0.085 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.903 1.031 -0.023 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.824 1.933 -0.689 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.146 2.422 -1.765 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.144 2.103 -0.970 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.545 2.782 0.339 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 7.077 -2.962 -0.072 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 8.341 -2.469 0.351 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 8.947 -3.228 0.358 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 4 7 BRANCH 2 24 ATOM 24 C LIG 1 -2.949 -0.846 0.893 0.00 0.00 -0.005 A ATOM 25 C LIG 1 -3.454 -1.612 -0.186 0.00 0.00 +0.030 A ATOM 26 C LIG 1 -4.467 -2.555 0.045 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -4.986 -2.724 1.322 0.00 0.00 +0.124 A ATOM 28 F LIG 1 -5.960 -3.619 1.526 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -4.508 -1.980 2.391 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -3.489 -1.051 2.180 0.00 0.00 +0.012 A BRANCH 25 31 ATOM 31 C LIG 1 -2.932 -1.495 -1.545 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -3.150 -0.458 -2.418 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -3.965 0.712 -2.240 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -2.478 -0.771 -3.561 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -1.905 -1.942 -3.427 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -2.202 -2.404 -2.166 0.00 0.00 -0.129 NA ENDBRANCH 25 31 ENDBRANCH 2 24 BRANCH 1 37 ATOM 37 N LIG 1 -3.388 2.042 0.759 0.00 0.00 -0.342 N ATOM 38 H LIG 1 -3.998 1.424 1.294 0.00 0.00 +0.146 HD BRANCH 37 40 ATOM 39 C LIG 1 -5.069 3.739 1.221 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -3.580 3.446 1.112 0.00 0.00 +0.098 C ENDBRANCH 37 40 ENDBRANCH 1 37 TORSDOF 8