REMARK Name = BDB019617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.474 0.925 -0.218 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.075 -0.319 0.125 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.448 -0.574 -0.038 0.00 0.00 -0.012 A ATOM 4 C LIG 1 -2.258 0.452 -0.554 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.728 1.708 -0.890 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -0.358 1.939 -0.706 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.017 -1.886 0.320 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -3.069 -2.050 1.233 0.00 0.00 +0.222 A ATOM 9 N LIG 1 -3.606 -3.251 1.563 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -3.082 -4.348 0.976 0.00 0.00 +0.127 A ATOM 11 C LIG 1 -2.035 -4.315 0.071 0.00 0.00 +0.074 A ATOM 12 C LIG 1 -1.509 -3.060 -0.261 0.00 0.00 +0.027 A BRANCH 11 13 ATOM 13 C LIG 1 -1.532 -5.580 -0.549 0.00 0.00 +0.419 C ATOM 14 F LIG 1 -1.646 -6.660 0.272 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -2.204 -5.902 -1.687 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -0.216 -5.516 -0.896 0.00 0.00 -0.166 F ENDBRANCH 11 13 BRANCH 8 17 ATOM 17 O LIG 1 -3.575 -0.914 1.837 0.00 0.00 -0.479 OA ATOM 18 C LIG 1 -4.625 -1.175 2.761 0.00 0.00 +0.279 C ENDBRANCH 8 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 2.775 0.143 -0.056 0.00 0.00 -0.306 N ATOM 20 H LIG 1 2.469 -0.784 -0.328 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.927 1.221 -0.056 0.00 0.00 +0.244 C ATOM 22 O LIG 1 2.322 2.378 0.037 0.00 0.00 -0.270 OA BRANCH 19 23 ATOM 23 C LIG 1 4.210 0.309 0.007 0.00 0.00 +0.160 C BRANCH 23 26 ATOM 24 C LIG 1 6.932 -2.318 0.154 0.00 0.00 +0.123 A ATOM 25 C LIG 1 6.294 -1.083 0.212 0.00 0.00 +0.070 A ATOM 26 C LIG 1 4.923 -1.027 -0.033 0.00 0.00 +0.062 A ATOM 27 N LIG 1 4.182 -2.130 -0.337 0.00 0.00 -0.258 NA ATOM 28 C LIG 1 4.832 -3.312 -0.386 0.00 0.00 +0.114 A ATOM 29 C LIG 1 6.187 -3.452 -0.150 0.00 0.00 +0.065 A BRANCH 24 31 ATOM 30 C LIG 1 9.069 -1.423 0.698 0.00 0.00 +0.277 C ATOM 31 O LIG 1 8.263 -2.549 0.370 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -2.630 2.811 -1.390 0.00 0.00 +0.139 C BRANCH 32 33 ATOM 33 N LIG 1 -3.124 3.575 -0.264 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -3.405 2.980 0.512 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.020 4.571 -0.419 0.00 0.00 +0.176 C ATOM 36 N LIG 1 -3.830 5.435 -1.449 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -2.857 5.686 -1.576 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -4.720 6.556 -1.221 0.00 0.00 +0.127 C ATOM 39 C LIG 1 -5.697 5.970 -0.199 0.00 0.00 +0.163 C ATOM 40 N LIG 1 -5.026 4.773 0.380 0.00 0.00 -0.255 NA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10