REMARK Name = BDB004322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.235 -0.393 0.633 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -0.999 -1.059 -0.454 0.00 0.00 +0.103 C ATOM 3 C LIG 1 -1.973 -2.142 0.069 0.00 0.00 +0.120 C ATOM 4 N LIG 1 -2.920 -1.563 1.050 0.00 0.00 -0.327 N ATOM 5 C LIG 1 -2.198 -0.897 2.153 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.191 0.157 1.627 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.106 -1.026 0.542 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -4.897 -1.773 -0.346 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -6.100 -1.284 -0.874 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.575 -0.017 -0.520 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -5.810 0.730 0.383 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.609 0.229 0.908 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -7.890 0.554 -1.050 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -9.156 0.146 -0.251 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -9.590 -1.258 -0.678 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -9.945 -1.318 -2.064 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.106 -0.662 -2.924 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -9.310 -0.923 -4.279 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -8.516 -0.296 -5.232 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -7.519 0.596 -4.855 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.321 0.867 -3.500 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.116 0.244 -2.521 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -9.063 0.362 1.250 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.559 -0.617 2.120 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.474 -0.376 3.493 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.890 0.846 4.016 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.387 1.830 3.167 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.470 1.592 1.794 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -8.747 -0.587 -6.545 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -8.127 -0.077 -7.090 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 0.639 0.647 0.066 0.00 0.00 +0.088 C BRANCH 31 35 ATOM 32 N LIG 1 4.609 1.157 0.705 0.00 0.00 -0.329 N ATOM 33 C LIG 1 3.914 2.434 0.896 0.00 0.00 +0.105 C ATOM 34 C LIG 1 2.488 2.333 0.357 0.00 0.00 +0.024 C ATOM 35 C LIG 1 1.663 1.238 1.063 0.00 0.00 +0.006 C ATOM 36 C LIG 1 2.575 0.168 1.688 0.00 0.00 +0.024 C ATOM 37 C LIG 1 3.832 -0.080 0.857 0.00 0.00 +0.105 C BRANCH 32 41 ATOM 38 C LIG 1 8.763 1.060 0.264 0.00 0.00 +0.125 A ATOM 39 N LIG 1 8.194 2.177 0.767 0.00 0.00 -0.249 NA ATOM 40 C LIG 1 6.841 2.166 0.897 0.00 0.00 +0.134 A ATOM 41 C LIG 1 5.987 1.108 0.559 0.00 0.00 +0.048 A ATOM 42 C LIG 1 6.638 -0.018 0.038 0.00 0.00 +0.027 A ATOM 43 C LIG 1 8.028 -0.054 -0.115 0.00 0.00 +0.035 A BRANCH 38 46 ATOM 44 N LIG 1 10.905 -0.133 0.312 0.00 0.00 -0.299 N ATOM 45 H LIG 1 10.402 -0.809 0.881 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 10.258 1.083 0.124 0.00 0.00 +0.263 C ATOM 47 O LIG 1 10.865 2.119 -0.122 0.00 0.00 -0.269 OA BRANCH 44 54 ATOM 48 O LIG 1 13.613 -3.337 -1.921 0.00 0.00 -0.275 OA ATOM 49 C LIG 1 13.387 -2.337 -1.245 0.00 0.00 +0.219 C ATOM 50 N LIG 1 13.444 -2.389 0.123 0.00 0.00 -0.255 N ATOM 51 H LIG 1 13.609 -3.319 0.486 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 12.721 -1.574 0.955 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.271 -2.007 2.016 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 12.361 -0.179 0.428 0.00 0.00 +0.160 C ATOM 55 C LIG 1 13.102 0.116 -0.877 0.00 0.00 +0.041 C ATOM 56 C LIG 1 12.938 -1.034 -1.858 0.00 0.00 +0.098 C ENDBRANCH 44 54 ENDBRANCH 38 46 ENDBRANCH 32 41 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 9