REMARK Name = BDB038657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.700 0.668 1.117 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -2.294 0.392 2.301 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -3.628 0.581 2.446 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -4.402 1.042 1.386 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -3.810 1.323 0.152 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -2.428 1.141 0.034 0.00 0.00 +0.052 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.214 -0.217 0.320 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.155 -0.606 1.680 0.00 0.00 +0.017 A ATOM 9 C LIG 1 2.947 -0.582 2.407 0.00 0.00 +0.061 A ATOM 10 C LIG 1 1.805 -0.162 1.731 0.00 0.00 -0.006 A ATOM 11 C LIG 1 0.397 -0.035 2.222 0.00 0.00 +0.151 C ATOM 12 N LIG 1 -0.315 0.435 1.045 0.00 0.00 -0.248 N ATOM 13 C LIG 1 0.518 0.590 -0.053 0.00 0.00 +0.253 C ATOM 14 O LIG 1 0.275 0.949 -1.191 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 1.867 0.211 0.391 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.043 0.190 -0.336 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 2.882 -1.005 3.851 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.396 -0.021 4.654 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.089 -1.356 4.372 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.065 -2.078 4.036 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 5.522 -0.280 -0.439 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 5.578 -1.484 -1.265 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.317 -2.284 -0.690 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 6.894 -1.716 -1.911 0.00 0.00 +0.019 C ATOM 25 C LIG 1 7.999 -2.346 -1.086 0.00 0.00 +0.024 C ATOM 26 C LIG 1 7.275 -3.176 -2.098 0.00 0.00 +0.024 C BRANCH 24 28 ATOM 27 C LIG 1 8.143 0.385 -2.638 0.00 0.00 +0.005 C ATOM 28 C LIG 1 7.256 -0.779 -3.058 0.00 0.00 +0.019 C ENDBRANCH 24 28 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 29 ATOM 29 C LIG 1 -4.613 1.794 -0.994 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.684 1.048 -1.542 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -6.446 1.581 -2.598 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -6.140 2.831 -3.141 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -5.071 3.562 -2.624 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -4.320 3.050 -1.562 0.00 0.00 +0.010 A BRANCH 30 35 ATOM 35 C LIG 1 -6.059 -0.272 -1.038 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -5.339 -1.432 -1.181 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -4.108 -1.632 -1.897 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -6.051 -2.404 -0.546 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -7.155 -1.891 -0.059 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -7.170 -0.555 -0.383 0.00 0.00 -0.129 NA ENDBRANCH 30 35 BRANCH 32 41 ATOM 41 C LIG 1 -6.917 3.359 -4.224 0.00 0.00 +0.099 C ATOM 42 N LIG 1 -7.536 3.790 -5.106 0.00 0.00 -0.191 NA ENDBRANCH 32 41 ENDBRANCH 5 29 BRANCH 3 43 ATOM 43 C LIG 1 -4.264 0.256 3.776 0.00 0.00 +0.038 C ATOM 44 C LIG 1 -3.572 0.647 5.062 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.818 1.366 4.641 0.00 0.00 +0.010 C ENDBRANCH 3 43 TORSDOF 10