REMARK Name = BDB020279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.958 -1.280 -1.153 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.767 -0.986 -0.503 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.712 -0.194 0.728 0.00 0.00 +0.143 C ATOM 4 C LIG 1 1.378 0.545 0.925 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.194 -0.270 0.589 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -1.007 0.166 1.145 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -1.013 0.974 2.083 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.283 -1.071 -0.640 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.608 -1.830 -0.765 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.049 -2.122 -2.041 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.396 1.860 0.107 0.00 0.00 +0.235 C ATOM 12 N LIG 1 2.027 2.914 0.743 0.00 0.00 -0.309 N ATOM 13 H LIG 1 2.089 2.883 1.753 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.938 1.950 -1.030 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 2.018 4.239 0.161 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 0.820 4.974 0.672 0.00 0.00 +0.007 A ATOM 17 S LIG 1 0.936 5.959 2.070 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -0.719 6.383 1.986 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -1.351 5.789 0.917 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -0.464 4.974 0.159 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 5.023 -0.523 -0.674 0.00 0.00 -0.411 OA BRANCH 21 26 ATOM 22 O LIG 1 10.341 -3.163 -1.733 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 9.334 -2.899 -1.089 0.00 0.00 +0.244 C ATOM 24 C LIG 1 8.347 -1.879 -1.543 0.00 0.00 +0.043 A ATOM 25 C LIG 1 7.138 -1.699 -0.847 0.00 0.00 +0.009 A ATOM 26 C LIG 1 6.231 -0.755 -1.340 0.00 0.00 +0.137 A ATOM 27 C LIG 1 6.525 0.033 -2.456 0.00 0.00 +0.047 A ATOM 28 C LIG 1 7.731 -0.150 -3.128 0.00 0.00 +0.004 A ATOM 29 C LIG 1 6.823 -2.566 0.342 0.00 0.00 +0.058 C ATOM 30 C LIG 1 8.107 -3.004 1.039 0.00 0.00 +0.109 C ATOM 31 C LIG 1 8.640 -1.108 -2.677 0.00 0.00 +0.013 A ATOM 32 N LIG 1 9.065 -3.537 0.100 0.00 0.00 -0.311 N ATOM 33 H LIG 1 9.822 -4.125 0.428 0.00 0.00 +0.149 HD ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 6 34 ATOM 34 C LIG 1 -2.344 -0.400 0.591 0.00 0.00 +0.141 C BRANCH 34 35 ATOM 35 N LIG 1 -3.420 0.602 0.784 0.00 0.00 -0.303 NA ATOM 36 H LIG 1 -3.327 0.931 1.752 0.00 0.00 +0.123 HD BRANCH 35 37 ATOM 37 C LIG 1 -3.293 1.772 -0.108 0.00 0.00 +0.054 C ATOM 38 C LIG 1 -4.091 2.943 0.489 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -5.594 2.662 0.588 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -6.114 1.725 -0.503 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.279 1.808 -1.772 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.799 1.484 -1.536 0.00 0.00 +0.019 C ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 43 ATOM 43 C LIG 1 -2.649 -1.704 1.359 0.00 0.00 +0.031 C BRANCH 43 44 ATOM 44 C LIG 1 -3.876 -2.533 0.922 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -5.191 -2.062 1.575 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -6.443 -2.502 0.810 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -6.228 -3.811 0.064 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -5.101 -3.702 -0.965 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -4.029 -2.672 -0.594 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 34 43 ENDBRANCH 6 34 TORSDOF 10