REMARK Name = BDB033902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.420 -2.304 -0.228 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.659 -3.623 -0.499 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -1.459 -4.878 -0.143 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -0.600 -6.134 -0.305 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.454 -5.978 -1.257 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 0.065 -5.189 -2.375 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.139 -3.737 -1.948 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.488 -1.092 -0.457 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.530 -0.956 0.453 0.00 0.00 -0.302 N ATOM 10 H LIG 1 0.678 -1.657 1.174 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.629 -0.336 -1.419 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.591 0.028 0.283 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 2.865 -0.512 0.964 0.00 0.00 +0.234 C ATOM 14 N LIG 1 4.008 0.206 0.698 0.00 0.00 -0.307 N ATOM 15 H LIG 1 3.949 1.066 0.168 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 2.844 -1.496 1.702 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 5.271 -0.087 1.361 0.00 0.00 +0.110 C ATOM 18 C LIG 1 6.437 0.471 0.580 0.00 0.00 +0.014 A ATOM 19 C LIG 1 7.468 1.158 1.234 0.00 0.00 +0.125 A ATOM 20 C LIG 1 8.536 1.692 0.511 0.00 0.00 +0.046 A ATOM 21 C LIG 1 8.608 1.510 -0.869 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.612 0.793 -1.528 0.00 0.00 +0.001 A ATOM 23 O LIG 1 7.497 1.368 2.587 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 6.663 0.477 3.331 0.00 0.00 +0.231 C ATOM 25 C LIG 1 6.535 0.273 -0.808 0.00 0.00 +0.009 A ATOM 26 C LIG 1 5.250 0.473 2.784 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 1.195 1.412 0.820 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 0.958 1.442 2.336 0.00 0.00 +0.004 C BRANCH 28 29 ATOM 29 C LIG 1 0.527 2.816 2.866 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 1.623 3.886 2.745 0.00 0.00 +0.084 C BRANCH 30 31 ATOM 31 N LIG 1 1.184 5.216 3.203 0.00 0.00 -0.308 NA ATOM 32 C LIG 1 2.178 6.226 2.823 0.00 0.00 +0.104 C ATOM 33 C LIG 1 0.975 5.259 4.652 0.00 0.00 +0.104 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 -3.840 -2.558 -0.775 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -2.580 -2.115 -1.096 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.476 -1.377 -1.790 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -4.083 -3.245 0.217 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -4.940 -2.164 -1.776 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 -6.713 -3.500 -2.890 0.00 0.00 +0.213 C ATOM 40 N LIG 1 -5.869 -3.296 -1.828 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -5.899 -3.906 -1.014 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -6.743 -2.757 -3.864 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 -8.465 -4.976 -3.940 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -7.598 -4.718 -2.720 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 -5.653 -0.884 -1.335 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 -4.760 0.316 -1.366 0.00 0.00 +0.082 A ATOM 47 S LIG 1 -4.456 1.145 -2.838 0.00 0.00 -0.072 S ATOM 48 C LIG 1 -3.460 2.271 -1.999 0.00 0.00 +0.039 A ATOM 49 C LIG 1 -3.433 1.931 -0.646 0.00 0.00 +0.078 A ATOM 50 C LIG 1 -2.695 2.739 0.239 0.00 0.00 +0.029 A ATOM 51 C LIG 1 -1.997 3.851 -0.248 0.00 0.00 +0.005 A ATOM 52 C LIG 1 -2.008 4.164 -1.609 0.00 0.00 -0.049 A ATOM 53 C LIG 1 -1.266 5.368 -2.111 0.00 0.00 +0.044 C ATOM 54 C LIG 1 -2.758 3.381 -2.501 0.00 0.00 +0.020 A ATOM 55 N LIG 1 -4.163 0.805 -0.302 0.00 0.00 -0.244 NA ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 16