REMARK Name = BDB022552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.531 -0.180 0.547 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.463 0.110 -0.836 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.247 0.027 -1.518 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -1.068 -0.345 -0.848 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -1.147 -0.635 0.524 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.361 -0.559 1.212 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.956 -0.791 5.154 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.271 -0.738 3.729 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.471 -1.734 2.981 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.378 -1.440 1.468 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.792 -0.101 1.191 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.817 0.830 2.344 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.104 0.624 3.176 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 0.219 -0.427 -1.560 0.00 0.00 +0.018 A ATOM 15 C LIG 1 0.376 -1.200 -2.720 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -0.655 -1.909 -3.206 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.595 -1.277 -3.391 0.00 0.00 +0.039 A ATOM 18 C LIG 1 2.699 -0.575 -2.911 0.00 0.00 +0.008 A ATOM 19 C LIG 1 2.586 0.206 -1.754 0.00 0.00 -0.033 A ATOM 20 C LIG 1 1.345 0.274 -1.093 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 3.776 0.979 -1.221 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 4.157 0.585 0.143 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 5.171 1.499 0.711 0.00 0.00 +0.100 C ATOM 24 C LIG 1 6.617 0.963 0.631 0.00 0.00 +0.100 C ATOM 25 N LIG 1 6.806 -0.306 1.368 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 5.561 -1.103 1.387 0.00 0.00 +0.100 C ATOM 27 C LIG 1 4.615 -0.821 0.199 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 7.937 -1.081 0.836 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 9.272 -0.380 0.995 0.00 0.00 -0.033 A ATOM 30 C LIG 1 9.740 -0.026 2.272 0.00 0.00 +0.008 A ATOM 31 C LIG 1 10.972 0.612 2.423 0.00 0.00 +0.038 A ATOM 32 C LIG 1 11.738 0.894 1.299 0.00 0.00 +0.123 A ATOM 33 F LIG 1 12.920 1.508 1.443 0.00 0.00 -0.205 F ATOM 34 C LIG 1 11.296 0.551 0.027 0.00 0.00 +0.038 A ATOM 35 C LIG 1 10.064 -0.088 -0.127 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 36 ATOM 36 N LIG 1 -4.686 0.474 -1.437 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -5.452 0.450 -0.766 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -4.919 0.857 -2.732 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -4.104 1.012 -3.632 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -6.357 1.159 -2.980 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -7.406 0.146 -3.016 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -8.677 0.526 -3.255 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -9.012 1.954 -3.480 0.00 0.00 +0.249 A ATOM 44 O LIG 1 -10.165 2.310 -3.684 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -7.954 2.827 -3.445 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -8.178 3.801 -3.617 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 -6.656 2.448 -3.209 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 -7.032 -1.291 -2.825 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -6.645 -1.540 -1.549 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -8.074 -2.129 -3.073 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -6.024 -1.683 -3.640 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 9