REMARK Name = BDB047664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.028 -0.581 3.362 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.921 0.073 2.630 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.491 0.666 3.224 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.042 -0.384 4.580 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.099 -1.469 2.689 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -0.505 -2.359 1.705 0.00 0.00 -0.270 N ATOM 7 H LIG 1 0.503 -2.410 1.643 0.00 0.00 +0.153 HD ATOM 8 C LIG 1 -1.126 -3.514 1.332 0.00 0.00 +0.401 C ATOM 9 O LIG 1 -2.282 -3.799 1.593 0.00 0.00 -0.226 OA BRANCH 8 10 ATOM 10 O LIG 1 -0.240 -4.277 0.655 0.00 0.00 -0.445 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.633 -5.575 0.135 0.00 0.00 +0.107 C ATOM 12 C LIG 1 0.633 -6.118 -0.548 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -1.029 -6.534 1.263 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -1.739 -5.439 -0.917 0.00 0.00 +0.055 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 15 ATOM 15 C LIG 1 -2.305 -0.637 2.198 0.00 0.00 +0.032 C BRANCH 15 16 ATOM 16 C LIG 1 -2.519 -0.544 0.680 0.00 0.00 +0.004 C BRANCH 16 17 ATOM 17 C LIG 1 -3.481 0.581 0.284 0.00 0.00 +0.019 C BRANCH 17 18 ATOM 18 C LIG 1 -4.920 0.340 0.732 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 -7.045 1.316 -0.062 0.00 0.00 +0.401 C ATOM 20 N LIG 1 -5.758 1.459 0.362 0.00 0.00 -0.281 N ATOM 21 H LIG 1 -5.519 2.393 0.666 0.00 0.00 +0.152 HD ATOM 22 O LIG 1 -7.594 0.257 -0.313 0.00 0.00 -0.226 OA BRANCH 19 23 ATOM 23 O LIG 1 -7.602 2.546 -0.148 0.00 0.00 -0.445 OA BRANCH 23 25 ATOM 24 C LIG 1 -9.961 2.038 0.353 0.00 0.00 +0.055 C ATOM 25 C LIG 1 -8.970 2.711 -0.603 0.00 0.00 +0.107 C ATOM 26 C LIG 1 -9.212 4.229 -0.569 0.00 0.00 +0.055 C ATOM 27 C LIG 1 -9.138 2.220 -2.045 0.00 0.00 +0.055 C ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 5 BRANCH 2 28 ATOM 28 C LIG 1 0.815 0.490 1.250 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 C LIG 1 1.986 1.352 0.854 0.00 0.00 -0.030 A ATOM 30 C LIG 1 3.155 0.769 0.332 0.00 0.00 +0.015 A ATOM 31 C LIG 1 4.245 1.587 -0.040 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.134 2.965 0.143 0.00 0.00 +0.048 A ATOM 33 N LIG 1 5.309 3.532 -0.291 0.00 0.00 -0.354 N ATOM 34 H LIG 1 5.505 4.523 -0.283 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 6.176 2.574 -0.755 0.00 0.00 +0.051 A ATOM 36 C LIG 1 7.464 2.689 -1.290 0.00 0.00 -0.020 A ATOM 37 C LIG 1 8.330 3.899 -1.499 0.00 0.00 +0.038 C ATOM 38 C LIG 1 9.365 3.357 -2.494 0.00 0.00 +0.009 C ATOM 39 C LIG 1 9.508 1.855 -2.205 0.00 0.00 +0.036 C ATOM 40 C LIG 1 8.144 1.530 -1.688 0.00 0.00 -0.030 A ATOM 41 C LIG 1 7.538 0.309 -1.532 0.00 0.00 +0.045 A ATOM 42 C LIG 1 8.035 -1.039 -1.842 0.00 0.00 +0.245 C ATOM 43 O LIG 1 9.119 -1.323 -2.308 0.00 0.00 -0.270 OA ATOM 44 N LIG 1 7.035 -1.920 -1.496 0.00 0.00 -0.307 N ATOM 45 H LIG 1 7.152 -2.916 -1.617 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 5.864 -1.266 -0.966 0.00 0.00 +0.141 C ATOM 47 C LIG 1 6.245 0.184 -1.002 0.00 0.00 -0.008 A ATOM 48 C LIG 1 2.994 3.569 0.682 0.00 0.00 +0.026 A ATOM 49 C LIG 1 5.538 1.335 -0.603 0.00 0.00 +0.013 A ATOM 50 C LIG 1 1.925 2.740 1.035 0.00 0.00 +0.007 A ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 13