REMARK Name = BDB053614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.621 -0.443 -1.238 0.00 0.00 +0.099 C ENDROOT BRANCH 1 7 ATOM 2 N LIG 1 -3.522 -0.772 -0.302 0.00 0.00 -0.295 N ATOM 3 H LIG 1 -3.150 -0.310 -1.118 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 -3.051 -2.044 -0.098 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -1.776 -2.276 -0.589 0.00 0.00 -0.285 N ATOM 6 C LIG 1 -0.852 -1.228 -1.045 0.00 0.00 +0.116 C ATOM 7 C LIG 1 0.630 -1.610 -0.849 0.00 0.00 +0.043 C ATOM 8 C LIG 1 0.925 -2.936 -1.597 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.265 -3.897 -1.645 0.00 0.00 +0.019 C ATOM 10 C LIG 1 -1.259 -3.638 -0.524 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -3.714 -2.905 0.474 0.00 0.00 -0.253 OA BRANCH 2 12 ATOM 12 C LIG 1 -4.881 -0.394 0.084 0.00 0.00 +0.088 C BRANCH 12 13 ATOM 13 C LIG 1 -5.894 -0.926 -0.978 0.00 0.00 +0.103 C BRANCH 13 15 ATOM 14 C LIG 1 -7.918 0.311 -1.527 0.00 0.00 +0.101 C ATOM 15 N LIG 1 -7.313 -0.700 -0.676 0.00 0.00 -0.317 NA ATOM 16 H LIG 1 -7.439 -0.471 0.308 0.00 0.00 +0.122 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 C LIG 1 -4.979 1.136 0.266 0.00 0.00 +0.026 C BRANCH 17 18 ATOM 18 C LIG 1 -4.183 1.768 1.431 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -2.669 1.753 1.228 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.546 1.161 2.786 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 2 12 ENDBRANCH 1 7 BRANCH 1 21 ATOM 21 C LIG 1 3.099 -0.881 -1.244 0.00 0.00 +0.026 A ATOM 22 C LIG 1 3.721 -1.481 -0.128 0.00 0.00 +0.134 A ATOM 23 C LIG 1 5.055 -1.916 -0.188 0.00 0.00 +0.046 A ATOM 24 C LIG 1 5.815 -1.701 -1.334 0.00 0.00 +0.004 A ATOM 25 C LIG 1 5.244 -1.060 -2.425 0.00 0.00 +0.001 A ATOM 26 C LIG 1 3.906 -0.656 -2.381 0.00 0.00 +0.010 A BRANCH 22 27 ATOM 27 O LIG 1 2.974 -1.716 1.006 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 3.514 -1.378 2.227 0.00 0.00 +0.128 A ATOM 29 C LIG 1 3.277 -2.264 3.278 0.00 0.00 +0.046 A ATOM 30 C LIG 1 3.758 -1.974 4.555 0.00 0.00 +0.004 A ATOM 31 C LIG 1 4.462 -0.792 4.783 0.00 0.00 +0.000 A ATOM 32 C LIG 1 4.678 0.105 3.737 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.199 -0.183 2.458 0.00 0.00 +0.046 A ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 1 21 BRANCH 1 34 ATOM 34 O LIG 1 1.219 -0.017 -2.554 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 1.407 -0.746 -3.169 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 1.416 0.784 -0.298 0.00 0.00 +0.040 C BRANCH 36 37 ATOM 37 C LIG 1 2.373 1.980 -0.462 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 2.200 2.754 -1.773 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 3.070 4.007 -1.817 0.00 0.00 +0.159 C BRANCH 39 40 ATOM 40 O LIG 1 2.640 4.921 -0.810 0.00 0.00 -0.383 OA ATOM 41 C LIG 1 3.427 6.104 -0.803 0.00 0.00 +0.193 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 15