REMARK Name = BDB008316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.785 -0.083 -0.085 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.847 0.272 0.983 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.415 -0.021 0.528 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.001 0.817 -0.712 0.00 0.00 -0.024 C ATOM 5 C LIG 1 0.666 2.150 -0.270 0.00 0.00 +0.026 C ATOM 6 C LIG 1 2.183 2.047 -0.111 0.00 0.00 +0.108 C ATOM 7 N LIG 1 2.834 1.607 -1.345 0.00 0.00 -0.300 N ATOM 8 C LIG 1 4.167 1.839 -1.668 0.00 0.00 +0.230 C ATOM 9 O LIG 1 4.606 1.580 -2.796 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 2.012 0.859 -2.294 0.00 0.00 +0.108 C ATOM 11 C LIG 1 1.001 -0.018 -1.560 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -1.258 1.165 -1.554 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.343 0.090 -1.474 0.00 0.00 +0.105 C ENDROOT BRANCH 1 18 ATOM 14 C LIG 1 -6.105 -0.167 1.631 0.00 0.00 +0.127 A ATOM 15 C LIG 1 -6.949 -0.752 0.677 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -6.299 -1.251 -0.467 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -4.936 -1.025 -0.713 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -4.125 -0.323 0.184 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -4.742 0.079 1.372 0.00 0.00 +0.069 A BRANCH 15 20 ATOM 20 C LIG 1 -8.438 -1.048 0.889 0.00 0.00 +0.138 C ATOM 21 N LIG 1 -9.166 -0.341 1.985 0.00 0.00 -0.282 NA ATOM 22 C LIG 1 -10.426 -1.091 2.340 0.00 0.00 +0.059 C ATOM 23 C LIG 1 -10.085 -2.286 3.245 0.00 0.00 +0.024 C ATOM 24 C LIG 1 -11.354 -1.552 1.151 0.00 0.00 +0.056 C ATOM 25 C LIG 1 -10.718 -1.342 -0.185 0.00 0.00 -0.016 A ATOM 26 C LIG 1 -11.286 -1.272 -1.485 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -10.268 -0.855 -2.346 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -10.476 -0.647 -3.715 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -11.760 -0.878 -4.217 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -12.796 -1.287 -3.380 0.00 0.00 +0.001 A ATOM 31 N LIG 1 -9.134 -0.669 -1.584 0.00 0.00 -0.356 N ATOM 32 H LIG 1 -8.275 -0.261 -1.928 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -12.575 -1.480 -2.011 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -9.368 -1.065 -0.296 0.00 0.00 +0.042 A BRANCH 21 35 ATOM 35 C LIG 1 -9.528 1.080 1.679 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -8.505 2.072 1.101 0.00 0.00 +0.355 C ATOM 37 F LIG 1 -8.197 1.770 -0.186 0.00 0.00 -0.208 F ATOM 38 F LIG 1 -9.085 3.308 1.056 0.00 0.00 -0.208 F ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 15 20 BRANCH 14 40 ATOM 39 C LIG 1 -6.377 -0.789 3.823 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -6.568 0.246 2.856 0.00 0.00 -0.495 OA ENDBRANCH 14 40 ENDBRANCH 1 18 BRANCH 8 41 ATOM 41 C LIG 1 5.109 2.414 -0.592 0.00 0.00 +0.181 C BRANCH 41 42 ATOM 42 N LIG 1 6.124 1.423 -0.192 0.00 0.00 -0.286 NA ATOM 43 C LIG 1 6.957 1.903 0.930 0.00 0.00 +0.120 C ATOM 44 C LIG 1 8.306 1.298 0.692 0.00 0.00 -0.028 A ATOM 45 C LIG 1 8.359 0.802 -0.626 0.00 0.00 -0.028 A ATOM 46 C LIG 1 9.505 0.218 -1.149 0.00 0.00 +0.019 A ATOM 47 C LIG 1 10.583 0.154 -0.286 0.00 0.00 +0.050 A ATOM 48 C LIG 1 11.928 -0.377 -0.499 0.00 0.00 +0.255 C ATOM 49 O LIG 1 12.297 -0.915 -1.525 0.00 0.00 -0.270 OA ATOM 50 N LIG 1 12.629 -0.153 0.656 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.839 0.412 1.622 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.124 0.701 2.769 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 10.529 0.639 1.017 0.00 0.00 +0.050 A ATOM 54 C LIG 1 9.395 1.228 1.548 0.00 0.00 +0.019 A ATOM 55 C LIG 1 7.043 1.056 -1.298 0.00 0.00 +0.120 C BRANCH 50 56 ATOM 56 C LIG 1 13.977 -0.630 0.922 0.00 0.00 +0.171 C ATOM 57 C LIG 1 13.947 -2.143 1.161 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.950 -2.759 1.532 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 15.152 -2.792 1.007 0.00 0.00 -0.255 N ATOM 60 H LIG 1 15.145 -3.787 1.192 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 16.339 -2.274 0.554 0.00 0.00 +0.219 C ATOM 62 O LIG 1 17.344 -2.975 0.462 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 16.361 -0.794 0.248 0.00 0.00 +0.098 C ATOM 64 C LIG 1 14.987 -0.293 -0.171 0.00 0.00 +0.041 C ENDBRANCH 50 56 ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 8