REMARK Name = BDB054196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.406 -0.487 -0.253 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.887 -0.189 -0.614 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -2.375 1.215 -0.226 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -1.898 1.725 1.130 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.545 2.408 0.986 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.097 3.147 2.237 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.384 3.425 1.971 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.770 2.531 0.774 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.624 1.607 0.647 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.563 0.714 -0.418 0.00 0.00 +0.237 C ATOM 11 O LIG 1 1.270 0.831 -1.420 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.620 -2.002 1.540 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -0.232 -1.021 1.106 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.372 -0.363 1.863 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 0.856 -2.018 2.751 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 1.157 -3.068 0.547 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 2.462 -3.622 0.970 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 2.910 -4.069 0.173 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 2.440 -4.567 2.070 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -0.777 -4.633 1.288 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.096 -4.112 0.155 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.219 2.004 0.910 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.641 1.233 -0.146 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.961 0.981 -0.863 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 3.990 2.400 1.783 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 5.048 1.090 -0.484 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.184 1.198 -2.001 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.811 0.137 -2.844 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.904 0.266 -4.229 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.373 1.452 -4.793 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.739 2.515 -3.971 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.640 2.393 -2.583 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.731 -0.143 0.093 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.046 -1.132 0.814 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.732 -2.223 1.356 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.113 -2.338 1.196 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.809 -1.369 0.480 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.128 -0.277 -0.056 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -2.820 -1.329 -0.119 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -4.180 -1.450 -0.829 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -5.110 -0.419 -0.403 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -5.242 -0.451 0.607 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -6.405 -0.518 -1.062 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -7.252 0.677 -0.684 0.00 0.00 -0.033 A ATOM 45 C LIG 1 -7.055 1.908 -1.335 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -7.779 3.040 -0.956 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -8.703 2.945 0.093 0.00 0.00 +0.126 A ATOM 48 C LIG 1 -8.915 1.724 0.747 0.00 0.00 +0.033 A ATOM 49 C LIG 1 -8.189 0.594 0.356 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 N LIG 1 -9.453 4.135 0.511 0.00 0.00 +0.056 N ATOM 51 O LIG 1 -9.314 5.168 -0.158 0.00 0.00 -0.126 OA ATOM 52 O LIG 1 -10.181 4.035 1.509 0.00 0.00 -0.126 OA ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 14