REMARK Name = BDB053972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 0.305 -0.061 0.00 0.00 +0.220 A ATOM 2 N LIG 1 -1.827 0.322 0.060 0.00 0.00 -0.213 NA ATOM 3 C LIG 1 -2.492 1.370 -0.456 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -1.865 2.406 -1.106 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.503 2.295 -1.204 0.00 0.00 +0.116 A ATOM 6 N LIG 1 0.196 1.262 -0.699 0.00 0.00 -0.223 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.945 1.345 -0.247 0.00 0.00 +0.069 A ATOM 8 N LIG 1 -4.737 0.200 -0.190 0.00 0.00 -0.333 N ATOM 9 C LIG 1 -6.044 0.570 0.034 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -7.237 -0.315 0.206 0.00 0.00 +0.073 C ATOM 11 C LIG 1 -8.502 0.506 -0.114 0.00 0.00 +0.110 C ATOM 12 N LIG 1 -8.479 1.854 0.444 0.00 0.00 -0.311 N ATOM 13 H LIG 1 -9.341 2.380 0.505 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -7.356 2.658 0.383 0.00 0.00 +0.246 C ATOM 15 O LIG 1 -7.425 3.871 0.539 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 -6.111 1.946 0.127 0.00 0.00 +0.058 A ATOM 17 C LIG 1 -4.796 2.428 -0.051 0.00 0.00 +0.042 A BRANCH 8 18 ATOM 18 C LIG 1 -4.296 -1.164 -0.439 0.00 0.00 +0.235 C BRANCH 18 19 ATOM 19 C LIG 1 -4.062 -1.982 0.812 0.00 0.00 +0.407 C ATOM 20 F LIG 1 -3.178 -1.441 1.672 0.00 0.00 -0.169 F ATOM 21 F LIG 1 -5.216 -2.198 1.486 0.00 0.00 -0.169 F ATOM 22 F LIG 1 -3.582 -3.206 0.471 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 N LIG 1 0.128 -0.790 0.526 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.552 -1.329 1.047 0.00 0.00 +0.155 HD BRANCH 23 27 ATOM 25 C LIG 1 3.880 -0.963 0.308 0.00 0.00 +0.032 A ATOM 26 C LIG 1 2.556 -0.531 0.133 0.00 0.00 +0.050 A ATOM 27 C LIG 1 1.461 -1.205 0.699 0.00 0.00 +0.078 A ATOM 28 C LIG 1 1.703 -2.376 1.453 0.00 0.00 +0.151 A ATOM 29 C LIG 1 3.008 -2.831 1.628 0.00 0.00 +0.050 A ATOM 30 C LIG 1 4.076 -2.130 1.059 0.00 0.00 +0.027 A BRANCH 25 35 ATOM 31 C LIG 1 8.300 2.018 -1.636 0.00 0.00 +0.105 C ATOM 32 N LIG 1 7.040 1.663 -0.990 0.00 0.00 -0.302 NA ATOM 33 C LIG 1 7.263 0.663 0.078 0.00 0.00 +0.103 C ATOM 34 C LIG 1 5.951 0.200 0.758 0.00 0.00 +0.120 C ATOM 35 N LIG 1 4.994 -0.315 -0.252 0.00 0.00 -0.327 N ATOM 36 C LIG 1 4.750 0.673 -1.327 0.00 0.00 +0.120 C ATOM 37 C LIG 1 6.085 1.107 -1.975 0.00 0.00 +0.103 C ENDBRANCH 25 35 BRANCH 28 38 ATOM 38 O LIG 1 0.576 -2.978 1.958 0.00 0.00 -0.404 OA BRANCH 38 39 ATOM 39 C LIG 1 0.742 -4.154 2.730 0.00 0.00 +0.575 C ATOM 40 F LIG 1 -0.476 -4.580 3.132 0.00 0.00 -0.133 F ATOM 41 F LIG 1 1.484 -3.915 3.832 0.00 0.00 -0.133 F ATOM 42 F LIG 1 1.311 -5.140 2.005 0.00 0.00 -0.133 F ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 8