REMARK Name = BDB048043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.177 -0.541 1.260 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N UNK A 1 -2.611 -0.864 1.372 0.00 0.00 -0.302 N ATOM 3 H UNK A 1 -2.389 -1.475 2.151 0.00 0.00 +0.150 HD ATOM 4 C UNK A 1 -1.595 -0.086 0.859 0.00 0.00 +0.234 C ATOM 5 O UNK A 1 -1.796 0.872 0.115 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C UNK A 1 -4.031 -0.555 1.143 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N UNK A 1 -4.410 -2.718 2.241 0.00 0.00 -0.299 N ATOM 8 H UNK A 1 -3.688 -3.057 1.611 0.00 0.00 +0.150 HD ATOM 9 C UNK A 1 -4.863 -1.423 2.111 0.00 0.00 +0.234 C ATOM 10 O UNK A 1 -5.907 -1.035 2.624 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C UNK A 1 -5.116 -3.731 3.038 0.00 0.00 +0.207 C BRANCH 11 12 ATOM 12 C UNK A 1 -4.097 -4.833 3.309 0.00 0.00 +0.330 C ATOM 13 O UNK A 1 -3.186 -5.107 2.530 0.00 0.00 -0.249 OA BRANCH 12 15 ATOM 14 C UNK A 1 -3.377 -6.467 4.825 0.00 0.00 +0.280 C ATOM 15 O UNK A 1 -4.313 -5.436 4.508 0.00 0.00 -0.467 OA ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C UNK A 1 -6.312 -4.315 2.283 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 O UNK A 1 -7.124 -5.110 3.139 0.00 0.00 -0.393 OA ATOM 18 H UNK A 1 -7.897 -5.391 2.620 0.00 0.00 +0.209 HD ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 19 ATOM 19 C UNK A 1 -4.431 -0.849 -0.316 0.00 0.00 +0.032 C BRANCH 19 20 ATOM 20 C UNK A 1 -5.889 -0.483 -0.621 0.00 0.00 +0.003 C BRANCH 20 21 ATOM 21 C UNK A 1 -6.290 -0.777 -2.071 0.00 0.00 +0.015 C BRANCH 21 22 ATOM 22 C UNK A 1 -5.624 0.104 -3.138 0.00 0.00 +0.081 C BRANCH 22 23 ATOM 23 N UNK A 1 -5.811 1.549 -2.992 0.00 0.00 -0.312 NA ATOM 24 H UNK A 1 -5.401 1.864 -2.114 0.00 0.00 +0.122 HD BRANCH 23 25 ATOM 25 C UNK A 1 -7.206 2.005 -3.079 0.00 0.00 +0.071 C ATOM 26 C UNK A 1 -7.300 3.530 -2.807 0.00 0.00 +0.010 C ATOM 27 C UNK A 1 -8.795 3.873 -2.658 0.00 0.00 +0.020 C ATOM 28 C UNK A 1 -9.563 3.362 -3.888 0.00 0.00 +0.085 C ATOM 29 N UNK A 1 -8.647 2.907 -4.953 0.00 0.00 -0.301 NA ATOM 30 C UNK A 1 -7.679 3.991 -5.245 0.00 0.00 +0.085 C ATOM 31 C UNK A 1 -6.781 4.299 -4.034 0.00 0.00 +0.020 C ATOM 32 C UNK A 1 -7.874 1.737 -4.463 0.00 0.00 +0.103 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 33 ATOM 33 N UNK A 1 0.810 0.110 0.411 0.00 0.00 -0.302 N ATOM 34 H UNK A 1 0.580 1.033 0.061 0.00 0.00 +0.150 HD ATOM 35 C UNK A 1 2.017 -0.480 0.119 0.00 0.00 +0.234 C ATOM 36 O UNK A 1 2.311 -1.608 0.517 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C UNK A 1 2.946 0.350 -0.791 0.00 0.00 +0.156 C ATOM 38 C UNK A 1 2.401 0.377 -2.213 0.00 0.00 +0.038 C BRANCH 37 39 ATOM 39 N UNK A 1 4.271 -0.263 -0.773 0.00 0.00 -0.303 N ATOM 40 H UNK A 1 4.285 -1.240 -1.042 0.00 0.00 +0.149 HD ATOM 41 C UNK A 1 5.228 0.148 0.133 0.00 0.00 +0.234 C ATOM 42 O UNK A 1 5.126 1.216 0.742 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C UNK A 1 6.488 -0.756 0.233 0.00 0.00 +0.163 C BRANCH 43 44 ATOM 44 N UNK A 1 7.439 -0.112 1.143 0.00 0.00 -0.302 N ATOM 45 H UNK A 1 7.916 0.705 0.787 0.00 0.00 +0.150 HD ATOM 46 C UNK A 0 7.298 -0.132 2.515 0.00 0.00 +0.231 C ATOM 47 O UNK A 0 6.572 -0.921 3.112 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C UNK A 0 8.206 0.852 3.264 0.00 0.00 +0.200 C BRANCH 48 49 ATOM 49 N UNK A 0 8.621 1.992 2.454 0.00 0.00 -0.303 N ATOM 50 H UNK A 0 7.924 2.701 2.265 0.00 0.00 +0.150 HD ATOM 51 C UNK A 0 9.864 2.047 1.861 0.00 0.00 +0.244 C ATOM 52 O UNK A 0 10.670 1.125 1.925 0.00 0.00 -0.270 OA BRANCH 51 53 ATOM 53 C UNK A 0 10.183 3.267 1.066 0.00 0.00 +0.037 A ATOM 54 C UNK A 0 9.557 4.500 1.294 0.00 0.00 +0.013 A ATOM 55 C UNK A 0 9.898 5.611 0.515 0.00 0.00 +0.001 A ATOM 56 C UNK A 0 10.863 5.496 -0.486 0.00 0.00 +0.000 A ATOM 57 C UNK A 0 11.498 4.276 -0.708 0.00 0.00 +0.001 A ATOM 58 C UNK A 0 11.162 3.166 0.068 0.00 0.00 +0.013 A ENDBRANCH 51 53 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 44 BRANCH 43 59 ATOM 59 C UNK A 1 6.195 -2.228 0.592 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C UNK A 1 5.881 -3.112 -0.597 0.00 0.00 -0.045 A ATOM 61 C UNK A 1 6.824 -3.311 -1.615 0.00 0.00 +0.004 A ATOM 62 C UNK A 1 6.520 -4.113 -2.716 0.00 0.00 +0.000 A ATOM 63 C UNK A 1 5.276 -4.735 -2.806 0.00 0.00 +0.000 A ATOM 64 C UNK A 1 4.340 -4.565 -1.789 0.00 0.00 +0.000 A ATOM 65 C UNK A 1 4.643 -3.765 -0.687 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 43 59 ENDBRANCH 41 43 ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 1 33 BRANCH 1 66 ATOM 66 C UNK A 1 0.132 -0.381 2.759 0.00 0.00 +0.034 C BRANCH 66 67 ATOM 67 C UNK A 1 0.526 1.030 3.246 0.00 0.00 -0.015 C ATOM 68 C UNK A 1 0.901 0.966 4.732 0.00 0.00 +0.007 C ATOM 69 C UNK A 1 -0.574 2.071 3.046 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 1 66 TORSDOF 26