REMARK Name = BDB020806 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.029 0.127 -1.287 0.00 0.00 +0.041 A ATOM 2 C LIG 1 0.924 -0.377 -2.215 0.00 0.00 +0.172 A ATOM 3 N LIG 1 2.251 -0.251 -1.882 0.00 0.00 -0.253 N ATOM 4 C LIG 1 2.939 -0.831 -2.908 0.00 0.00 +0.232 A ATOM 5 N LIG 1 2.100 -1.255 -3.826 0.00 0.00 -0.137 NA ATOM 6 C LIG 1 2.699 0.354 -0.700 0.00 0.00 +0.203 A ATOM 7 N LIG 1 1.819 0.809 0.150 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.826 -0.966 -3.390 0.00 0.00 -0.129 NA ATOM 9 C LIG 1 0.480 0.680 -0.164 0.00 0.00 +0.126 A ENDROOT BRANCH 1 16 ATOM 10 N LIG 1 -5.853 0.435 -0.009 0.00 0.00 -0.294 N ATOM 11 H LIG 1 -6.141 1.074 -0.736 0.00 0.00 +0.151 HD ATOM 12 C LIG 1 -5.090 -0.591 -0.511 0.00 0.00 +0.303 C ATOM 13 N LIG 1 -4.262 -0.217 -1.560 0.00 0.00 -0.282 N ATOM 14 C LIG 1 -3.486 -1.261 -2.224 0.00 0.00 +0.114 C ATOM 15 C LIG 1 -2.076 -1.331 -1.634 0.00 0.00 +0.054 C ATOM 16 C LIG 1 -1.474 0.053 -1.489 0.00 0.00 -0.036 C ATOM 17 C LIG 1 -2.249 1.155 -1.562 0.00 0.00 -0.004 C ATOM 18 C LIG 1 -3.744 1.135 -1.748 0.00 0.00 +0.137 C ATOM 19 O LIG 1 -5.146 -1.740 -0.088 0.00 0.00 -0.253 OA BRANCH 10 21 ATOM 20 C LIG 1 -6.132 -0.228 2.371 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.817 0.284 1.093 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -7.968 -0.652 0.695 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -7.400 1.678 1.393 0.00 0.00 +0.031 C ENDBRANCH 10 21 ENDBRANCH 1 16 BRANCH 6 24 ATOM 24 N LIG 1 4.056 0.444 -0.466 0.00 0.00 -0.310 N ATOM 25 H LIG 1 4.672 0.440 -1.271 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 4.573 1.242 0.633 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 C LIG 1 6.031 0.941 0.822 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.477 -0.260 1.369 0.00 0.00 +0.005 A ATOM 29 C LIG 1 5.710 -1.449 1.813 0.00 0.00 +0.080 C ATOM 30 C LIG 1 6.823 -2.198 2.548 0.00 0.00 +0.234 C ATOM 31 O LIG 1 8.103 -1.758 2.038 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 7.833 -0.526 1.502 0.00 0.00 +0.124 A ATOM 33 C LIG 1 8.803 0.370 1.103 0.00 0.00 +0.049 A ATOM 34 C LIG 1 8.382 1.583 0.559 0.00 0.00 +0.042 A ATOM 35 C LIG 1 7.013 1.856 0.423 0.00 0.00 +0.129 A ATOM 36 F LIG 1 6.647 3.024 -0.124 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5