REMARK Name = BDB046374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.210 0.885 0.519 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.482 1.433 0.860 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -1.651 1.121 1.774 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.865 1.895 0.962 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 1.202 2.992 -0.083 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 2.538 3.639 0.323 0.00 0.00 +0.216 C ATOM 7 N LIG 1 3.631 2.820 0.141 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.507 1.885 -0.240 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.637 4.772 0.783 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 4.976 3.202 0.521 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 5.845 3.691 -0.666 0.00 0.00 +0.000 C ATOM 12 C LIG 1 5.377 5.087 -1.126 0.00 0.00 +0.014 C ATOM 13 C LIG 1 7.300 3.825 -0.169 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 5.782 2.740 -1.891 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 5.989 1.338 -1.598 0.00 0.00 -0.251 N ATOM 16 N LIG 1 4.945 0.550 -1.279 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 5.426 -0.661 -1.038 0.00 0.00 -0.130 NA ATOM 18 C LIG 1 6.787 -0.635 -1.235 0.00 0.00 +0.113 A ATOM 19 C LIG 1 7.157 0.637 -1.612 0.00 0.00 +0.138 A BRANCH 18 20 ATOM 20 C LIG 1 7.653 -1.790 -1.064 0.00 0.00 +0.004 A ATOM 21 C LIG 1 7.089 -3.044 -0.790 0.00 0.00 +0.010 A ATOM 22 C LIG 1 7.896 -4.174 -0.622 0.00 0.00 +0.004 A ATOM 23 C LIG 1 9.288 -4.070 -0.714 0.00 0.00 -0.050 A ATOM 24 C LIG 1 10.156 -5.285 -0.574 0.00 0.00 +0.044 C ATOM 25 C LIG 1 9.857 -2.824 -0.997 0.00 0.00 +0.004 A ATOM 26 C LIG 1 9.048 -1.695 -1.166 0.00 0.00 +0.010 A ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 0.142 4.100 -0.348 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -0.570 4.615 0.906 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -0.873 3.699 -1.423 0.00 0.00 +0.008 C ENDBRANCH 5 27 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 -0.061 -0.484 1.249 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 N LIG 1 -0.485 -0.373 2.653 0.00 0.00 -0.325 NA ATOM 32 H LIG 1 0.139 0.266 3.149 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 -0.367 -1.278 3.111 0.00 0.00 +0.119 HD ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 -0.714 -1.685 0.524 0.00 0.00 +0.025 C BRANCH 34 35 ATOM 35 C LIG 1 -2.249 -1.925 0.402 0.00 0.00 -0.003 C BRANCH 35 36 ATOM 36 C LIG 1 -2.938 -2.291 1.758 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -3.896 -3.482 1.591 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.697 -1.158 2.455 0.00 0.00 +0.007 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -2.963 -0.867 -0.472 0.00 0.00 +0.039 C BRANCH 39 44 ATOM 40 C LIG 1 -6.632 -1.308 -1.435 0.00 0.00 +0.162 A ATOM 41 C LIG 1 -6.574 -2.304 -2.417 0.00 0.00 +0.162 A ATOM 42 C LIG 1 -5.327 -2.831 -2.761 0.00 0.00 +0.049 A ATOM 43 C LIG 1 -4.160 -2.365 -2.139 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -4.217 -1.365 -1.161 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -5.464 -0.820 -0.838 0.00 0.00 +0.053 A BRANCH 41 46 ATOM 46 O LIG 1 -7.771 -2.701 -2.953 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 -7.720 -3.572 -4.073 0.00 0.00 +0.277 C ENDBRANCH 41 46 BRANCH 40 48 ATOM 48 O LIG 1 -7.847 -0.759 -1.102 0.00 0.00 -0.488 OA BRANCH 48 49 ATOM 49 C LIG 1 -8.218 -1.056 0.254 0.00 0.00 +0.231 C BRANCH 49 50 ATOM 50 C LIG 1 -8.393 0.256 1.015 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 -8.882 0.039 2.439 0.00 0.00 +0.163 C BRANCH 51 53 ATOM 52 C LIG 1 -8.271 -0.877 4.524 0.00 0.00 +0.193 C ATOM 53 O LIG 1 -7.942 -0.767 3.146 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 23