REMARK Name = BDB041904 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.120 1.132 0.669 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.961 1.169 -0.619 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.966 -0.007 -0.777 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.961 0.147 -1.501 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.630 -1.265 -0.239 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.511 -1.340 0.602 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.967 -2.432 1.281 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.663 -2.183 1.598 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.577 -0.852 1.549 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.711 -0.270 0.954 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.330 2.535 -0.338 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.169 1.745 -0.321 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.870 1.995 0.593 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.745 3.094 1.459 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.395 3.901 1.433 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.433 3.617 0.546 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.475 2.168 -1.249 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 2.906 -0.255 -1.206 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.163 1.006 -0.724 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.575 1.115 0.187 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.220 -0.449 -2.206 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 2.868 -2.577 -0.558 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.491 -1.391 -0.424 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 4.651 -1.215 0.525 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.008 -1.190 -0.024 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 6.454 -2.487 -0.577 0.00 0.00 +0.116 C ATOM 27 C LIG 1 7.888 -2.394 -1.166 0.00 0.00 +0.133 C ATOM 28 O LIG 1 7.865 -1.429 -2.242 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 7.734 -0.176 -1.530 0.00 0.00 +0.133 C ATOM 30 C LIG 1 8.791 -0.290 -0.434 0.00 0.00 +0.035 C ATOM 31 C LIG 1 8.896 -1.793 -0.188 0.00 0.00 +0.035 C ATOM 32 C LIG 1 6.288 -0.094 -0.972 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -2.595 -3.574 1.847 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.940 -3.530 2.237 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -4.529 -4.645 2.835 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.778 -5.797 3.058 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.429 -5.831 2.705 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -1.832 -4.718 2.113 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.653 2.439 -0.899 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -3.899 2.574 -1.870 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.536 2.998 0.013 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -4.643 2.571 1.159 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -5.342 4.125 -0.505 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -6.363 4.638 0.208 0.00 0.00 -0.160 NA ATOM 45 N LIG 1 -6.874 5.631 -0.562 0.00 0.00 -0.178 N ATOM 46 C LIG 1 -6.191 5.777 -1.742 0.00 0.00 +0.118 A ATOM 47 C LIG 1 -5.200 4.830 -1.735 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -8.025 6.434 -0.117 0.00 0.00 +0.506 C ATOM 49 F LIG 1 -8.377 7.364 -1.050 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -9.130 5.673 0.106 0.00 0.00 -0.149 F ATOM 51 F LIG 1 -7.761 7.119 1.026 0.00 0.00 -0.149 F ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 52 ATOM 52 C LIG 1 -4.311 -2.416 -0.840 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -3.700 -2.796 -2.183 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11