REMARK Name = BDB050935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.843 0.949 -2.305 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.528 0.250 -2.322 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.320 0.480 -1.221 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.004 1.167 -0.543 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.886 -0.499 -3.231 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.702 -0.023 -1.100 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.103 -0.004 0.390 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.277 -0.953 1.298 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.577 -0.671 2.789 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.412 -1.751 3.483 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.494 -2.303 2.568 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.917 -2.919 1.294 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.502 -2.438 0.974 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.653 0.797 -2.040 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -3.438 0.424 -3.416 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -2.541 0.036 -3.504 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.150 0.584 -1.806 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -5.741 1.513 -0.768 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -7.095 1.319 -0.589 0.00 0.00 -0.315 N ATOM 20 H LIG 1 -7.594 0.791 -1.296 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.086 2.322 -0.122 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.881 2.167 0.283 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 C LIG 1 -7.639 1.909 1.772 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 -7.841 0.456 2.202 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 -9.146 -0.085 1.888 0.00 0.00 -0.337 N ATOM 26 C LIG 1 -10.341 0.361 2.373 0.00 0.00 +0.199 A ATOM 27 N LIG 1 -11.346 -0.323 1.873 0.00 0.00 -0.244 NA ATOM 28 C LIG 1 -10.772 -1.276 1.074 0.00 0.00 +0.130 A ATOM 29 C LIG 1 -9.402 -1.153 1.076 0.00 0.00 +0.106 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 30 ATOM 30 N LIG 1 1.853 -0.075 -2.056 0.00 0.00 -0.302 N ATOM 31 H LIG 1 1.938 -0.816 -2.746 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.353 -0.304 -0.794 0.00 0.00 +0.234 C ATOM 33 O LIG 1 2.001 0.345 0.192 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 3.386 -1.445 -0.694 0.00 0.00 +0.163 C BRANCH 34 35 ATOM 35 N LIG 1 4.374 -1.024 0.306 0.00 0.00 -0.304 N ATOM 36 H LIG 1 3.981 -0.747 1.201 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 5.512 -0.355 -0.092 0.00 0.00 +0.215 C ATOM 38 O LIG 1 5.865 -0.264 -1.262 0.00 0.00 -0.276 OA BRANCH 37 39 ATOM 39 C LIG 1 6.318 0.204 1.058 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 C LIG 1 7.405 1.144 0.542 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 N LIG 1 8.279 1.633 1.625 0.00 0.00 -0.267 N ATOM 42 C LIG 1 9.391 0.835 2.053 0.00 0.00 +0.079 A ATOM 43 C LIG 1 10.057 1.065 3.253 0.00 0.00 +0.113 A ATOM 44 C LIG 1 11.139 0.290 3.678 0.00 0.00 +0.048 A ATOM 45 C LIG 1 11.531 -0.750 2.868 0.00 0.00 +0.112 A ATOM 46 N LIG 1 10.919 -1.039 1.705 0.00 0.00 -0.261 NA ATOM 47 S LIG 1 9.518 2.367 4.282 0.00 0.00 +0.007 S ATOM 48 O LIG 1 8.464 1.835 5.121 0.00 0.00 -0.169 OA ATOM 49 O LIG 1 10.705 2.974 4.858 0.00 0.00 -0.169 OA ATOM 50 C LIG 1 8.848 3.506 3.150 0.00 0.00 +0.267 C ATOM 51 C LIG 1 9.875 -0.255 1.331 0.00 0.00 +0.136 A ATOM 52 C LIG 1 7.880 2.815 2.253 0.00 0.00 +0.241 C ATOM 53 O LIG 1 6.807 3.366 1.990 0.00 0.00 -0.273 OA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 35 BRANCH 34 54 ATOM 54 C LIG 1 2.704 -2.749 -0.261 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 1.942 -3.407 -1.384 0.00 0.00 -0.045 A ATOM 56 C LIG 1 2.609 -4.201 -2.326 0.00 0.00 +0.004 A ATOM 57 C LIG 1 1.909 -4.774 -3.389 0.00 0.00 +0.000 A ATOM 58 C LIG 1 0.540 -4.554 -3.524 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -0.131 -3.764 -2.594 0.00 0.00 +0.000 A ATOM 60 C LIG 1 0.565 -3.197 -1.526 0.00 0.00 +0.004 A ENDBRANCH 54 55 ENDBRANCH 34 54 ENDBRANCH 32 34 ENDBRANCH 1 30 BRANCH 1 61 ATOM 61 C LIG 1 1.118 1.631 -3.653 0.00 0.00 +0.034 C BRANCH 61 63 ATOM 62 C LIG 1 0.424 3.273 -5.424 0.00 0.00 +0.007 C ATOM 63 C LIG 1 0.139 2.770 -4.007 0.00 0.00 -0.015 C ATOM 64 C LIG 1 0.217 3.935 -3.018 0.00 0.00 +0.007 C ENDBRANCH 61 63 ENDBRANCH 1 61 TORSDOF 22