REMARK Name = BDB022703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.569 -2.510 0.072 0.00 0.00 +0.139 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.048 -1.533 -0.710 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.759 -1.546 -0.161 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.819 -2.525 -0.528 0.00 0.00 -0.029 A ATOM 5 C LIG 1 1.181 -3.490 -1.473 0.00 0.00 +0.005 A ATOM 6 C LIG 1 2.461 -3.483 -2.024 0.00 0.00 +0.002 A ATOM 7 C LIG 1 3.391 -2.512 -1.642 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 5.241 -0.311 -0.643 0.00 0.00 +0.220 C ATOM 9 N LIG 1 3.918 -0.511 -0.277 0.00 0.00 -0.285 N ATOM 10 H LIG 1 3.525 0.150 0.380 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 5.894 -1.016 -1.405 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 8.483 1.319 1.518 0.00 0.00 +0.073 C ATOM 13 C LIG 1 7.445 0.251 1.901 0.00 0.00 +0.023 C ATOM 14 C LIG 1 6.023 0.683 1.554 0.00 0.00 +0.014 C ATOM 15 C LIG 1 5.849 0.924 0.040 0.00 0.00 +0.075 C ATOM 16 C LIG 1 7.160 1.362 -0.641 0.00 0.00 +0.014 C ATOM 17 C LIG 1 8.044 2.164 0.309 0.00 0.00 +0.023 C BRANCH 12 19 ATOM 18 C LIG 1 10.950 1.360 1.451 0.00 0.00 +0.237 C ATOM 19 N LIG 1 9.771 0.683 1.272 0.00 0.00 -0.309 N ATOM 20 H LIG 1 9.784 -0.143 0.690 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 11.039 2.498 1.895 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 12.313 -0.687 0.940 0.00 0.00 +0.013 C ATOM 23 C LIG 1 12.172 0.644 1.003 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.325 -1.423 -0.510 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -0.999 -1.116 -1.421 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.669 -1.183 -0.320 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -3.412 -1.718 0.752 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -4.750 -1.433 0.881 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -5.142 -2.095 2.018 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.001 -2.763 2.490 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -5.373 -0.637 -0.024 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -4.631 -0.175 -0.984 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -2.929 -2.538 1.719 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -3.291 -0.417 -1.177 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -6.554 -2.126 2.629 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -7.251 -0.828 2.942 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -6.746 -1.691 4.059 0.00 0.00 +0.009 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 O LIG 1 -5.112 0.640 -1.954 0.00 0.00 -0.459 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.508 1.002 -1.907 0.00 0.00 +0.179 C ATOM 40 C LIG 1 -6.899 1.511 -3.290 0.00 0.00 +0.060 C ATOM 41 C LIG 1 -8.368 1.940 -3.329 0.00 0.00 +0.087 C ATOM 42 N LIG 1 -8.872 2.421 -2.033 0.00 0.00 -0.305 NA ATOM 43 C LIG 1 -10.045 3.272 -2.212 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -7.830 3.091 -1.258 0.00 0.00 +0.087 C ATOM 45 C LIG 1 -6.746 2.090 -0.850 0.00 0.00 +0.060 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10