REMARK Name = BDB022672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.937 2.580 -0.986 0.00 0.00 +0.007 A ATOM 2 C LIG 1 -0.435 3.877 -1.100 0.00 0.00 +0.128 A ATOM 3 F LIG 1 -1.220 4.926 -0.818 0.00 0.00 -0.205 F ATOM 4 C LIG 1 0.875 4.109 -1.501 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.711 3.034 -1.813 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.235 1.724 -1.731 0.00 0.00 +0.034 A ATOM 7 C LIG 1 -0.090 1.508 -1.322 0.00 0.00 +0.031 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 2.008 0.582 -2.027 0.00 0.00 -0.285 N ATOM 9 H LIG 1 1.543 -0.307 -1.891 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 3.312 0.544 -2.498 0.00 0.00 +0.222 C ATOM 11 O LIG 1 3.996 1.516 -2.802 0.00 0.00 -0.275 OA BRANCH 10 12 ATOM 12 C LIG 1 3.834 -0.884 -2.652 0.00 0.00 +0.094 C ATOM 13 C LIG 1 4.035 -1.551 -1.294 0.00 0.00 +0.120 C ATOM 14 N LIG 1 5.428 -1.321 -0.953 0.00 0.00 -0.297 N ATOM 15 C LIG 1 5.886 -1.595 0.315 0.00 0.00 +0.239 C ATOM 16 O LIG 1 5.168 -2.103 1.174 0.00 0.00 -0.271 OA ATOM 17 C LIG 1 6.160 -0.750 -2.073 0.00 0.00 +0.109 C ATOM 18 C LIG 1 5.234 -0.942 -3.268 0.00 0.00 +0.033 C BRANCH 15 19 ATOM 19 C LIG 1 7.300 -1.239 0.605 0.00 0.00 +0.064 C ATOM 20 C LIG 1 7.853 -1.556 1.788 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 9.260 -1.264 2.232 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 10.005 -0.326 1.379 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 11.446 -0.480 1.597 0.00 0.00 +0.104 C ATOM 24 C LIG 1 9.617 1.061 1.661 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 15 19 ENDBRANCH 10 12 ENDBRANCH 6 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.373 2.363 -0.587 0.00 0.00 +0.142 C BRANCH 25 26 ATOM 26 N LIG 1 -2.490 1.230 0.307 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -1.832 1.229 1.088 0.00 0.00 +0.149 HD BRANCH 26 31 ATOM 28 C LIG 1 -4.722 -1.192 3.445 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -4.995 -0.566 2.244 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -3.816 -0.014 1.842 0.00 0.00 -0.183 N ATOM 31 C LIG 1 -3.723 0.707 0.646 0.00 0.00 +0.221 A ATOM 32 N LIG 1 -4.798 0.839 -0.074 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -5.977 0.268 0.366 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -2.778 -0.208 2.688 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -6.104 -0.418 1.476 0.00 0.00 -0.195 NA ATOM 36 C LIG 1 -3.338 -0.936 3.660 0.00 0.00 +0.141 A BRANCH 28 38 ATOM 37 C LIG 1 -5.760 -1.375 5.720 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -5.672 -1.963 4.310 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -5.300 -3.445 4.369 0.00 0.00 +0.012 C ENDBRANCH 28 38 BRANCH 33 40 ATOM 40 N LIG 1 -7.100 0.409 -0.396 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -7.846 -0.201 -0.079 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 C LIG 1 -7.075 0.704 -1.817 0.00 0.00 +0.077 C ATOM 43 C LIG 1 -6.668 -0.535 -2.615 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -6.795 -0.260 -4.105 0.00 0.00 +0.161 C ATOM 45 O LIG 1 -8.121 0.158 -4.428 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -8.485 1.370 -3.769 0.00 0.00 +0.161 C ATOM 47 C LIG 1 -8.457 1.187 -2.260 0.00 0.00 +0.050 C ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11