REMARK Name = BDB054510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.869 -0.078 -0.527 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -0.065 0.930 -1.010 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.295 0.645 -1.455 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.777 1.951 -2.096 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.492 2.695 -2.435 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.453 2.296 -1.313 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.525 -1.263 -0.584 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.197 0.296 -0.251 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.420 -0.232 -0.608 0.00 0.00 -0.300 N ATOM 10 H LIG 1 3.735 -0.077 -1.562 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.876 0.501 0.919 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.513 -0.322 0.366 0.00 0.00 +0.187 C BRANCH 12 13 ATOM 13 C LIG 1 5.587 0.693 -0.073 0.00 0.00 +0.236 C ATOM 14 N LIG 1 6.527 0.995 0.891 0.00 0.00 -0.302 N ATOM 15 H LIG 1 6.236 0.898 1.857 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 5.604 1.179 -1.205 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 7.586 1.981 0.649 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 C LIG 1 6.926 3.379 0.606 0.00 0.00 +0.231 C ATOM 19 O LIG 1 5.979 3.679 1.335 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 7.468 4.335 -0.201 0.00 0.00 -0.328 N ATOM 21 H LIG 1 6.932 5.195 -0.243 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.941 4.083 -1.060 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 8.520 1.637 -0.524 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 9.228 0.311 -0.345 0.00 0.00 -0.045 A ATOM 25 C LIG 1 8.726 -0.850 -0.947 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.358 -2.079 -0.753 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.502 -2.158 0.038 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.014 -1.009 0.637 0.00 0.00 +0.000 A ATOM 29 C LIG 1 10.380 0.221 0.449 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 30 C LIG 1 5.108 -1.742 0.429 0.00 0.00 +0.141 C ATOM 31 C LIG 1 4.228 -2.683 1.246 0.00 0.00 +0.040 C BRANCH 30 32 ATOM 32 O LIG 1 5.252 -2.293 -0.887 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 4.350 -2.396 -1.245 0.00 0.00 +0.210 HD ENDBRANCH 30 32 ENDBRANCH 12 30 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 34 ATOM 34 C LIG 1 -2.144 0.335 0.222 0.00 0.00 +0.185 C BRANCH 34 36 ATOM 35 C LIG 1 -4.017 -0.876 -0.825 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -3.095 -0.779 0.196 0.00 0.00 -0.301 N ATOM 37 H LIG 1 -2.754 -1.654 0.582 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 -4.134 -0.017 -1.701 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -4.899 -2.139 -0.785 0.00 0.00 +0.163 C BRANCH 39 42 ATOM 40 C LIG 1 -7.101 -3.104 -3.733 0.00 0.00 +0.109 C ATOM 41 C LIG 1 -6.300 -3.302 -2.475 0.00 0.00 +0.211 C ATOM 42 N LIG 1 -5.702 -2.166 -2.004 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -5.840 -1.271 -2.464 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -6.215 -4.390 -1.914 0.00 0.00 -0.276 OA ENDBRANCH 39 42 BRANCH 39 45 ATOM 45 C LIG 1 -5.742 -2.219 0.503 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 -6.765 -1.114 0.662 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -8.069 -1.280 0.171 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -9.028 -0.260 0.288 0.00 0.00 -0.018 A ATOM 49 C LIG 1 -8.672 0.955 0.915 0.00 0.00 -0.018 A ATOM 50 C LIG 1 -9.631 1.976 1.029 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -10.923 1.800 0.532 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -11.274 0.602 -0.084 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -7.370 1.114 1.411 0.00 0.00 +0.009 A ATOM 54 C LIG 1 -10.334 -0.422 -0.205 0.00 0.00 +0.008 A ATOM 55 C LIG 1 -6.427 0.091 1.287 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 39 45 ENDBRANCH 35 39 ENDBRANCH 34 36 BRANCH 34 56 ATOM 56 C LIG 1 -1.745 0.688 1.657 0.00 0.00 +0.204 C BRANCH 56 57 ATOM 57 O LIG 1 -2.843 1.306 2.313 0.00 0.00 -0.284 OA BRANCH 57 58 ATOM 58 P LIG 1 -2.716 1.554 3.885 0.00 0.00 +0.472 P ATOM 59 O LIG 1 -2.372 0.374 4.724 0.00 0.00 -0.228 OA BRANCH 58 60 ATOM 60 O LIG 1 -1.670 2.749 4.027 0.00 0.00 -0.303 OA ATOM 61 H LIG 1 -0.759 2.420 4.134 0.00 0.00 +0.222 HD ENDBRANCH 58 60 BRANCH 58 62 ATOM 62 O LIG 1 -4.089 2.252 4.296 0.00 0.00 -0.303 OA ATOM 63 H LIG 1 -4.212 2.244 5.261 0.00 0.00 +0.222 HD ENDBRANCH 58 62 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 20