REMARK Name = BDB036123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.211 -1.074 -0.518 0.00 0.00 -0.302 NA ATOM 2 C LIG 1 1.165 -0.116 -0.123 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.048 -0.835 0.474 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.594 -1.858 -0.527 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -1.905 -2.543 -0.087 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.612 -1.517 -0.824 0.00 0.00 -0.310 N ATOM 7 C LIG 1 -1.463 -1.298 -1.678 0.00 0.00 +0.115 C ATOM 8 C LIG 1 0.510 -2.825 -0.949 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.696 -2.037 -1.507 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.897 -1.734 -1.389 0.00 0.00 +0.187 A ATOM 11 C LIG 1 -4.626 -0.688 -1.962 0.00 0.00 +0.280 A ATOM 12 N LIG 1 -5.785 -0.933 -2.611 0.00 0.00 -0.106 NA ATOM 13 N LIG 1 -6.263 -2.200 -2.643 0.00 0.00 -0.134 NA ATOM 14 C LIG 1 -5.554 -3.167 -2.032 0.00 0.00 +0.247 A ATOM 15 N LIG 1 -4.388 -2.996 -1.392 0.00 0.00 -0.214 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.166 0.610 -2.010 0.00 0.00 -0.434 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.311 1.341 -0.850 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.542 1.775 -0.332 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -5.577 2.616 0.790 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -4.391 2.987 1.407 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -4.428 3.777 2.487 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.165 2.571 0.905 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -3.126 1.767 -0.235 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.818 1.518 -1.022 0.00 0.00 +0.250 C ATOM 25 N LIG 1 -7.829 0.801 -0.367 0.00 0.00 -0.295 N ATOM 26 O LIG 1 -6.944 2.018 -2.139 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -7.680 0.109 0.935 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.693 -1.413 0.788 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.725 0.569 1.952 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -9.088 0.649 -1.106 0.00 0.00 +0.105 C ATOM 31 C LIG 1 -9.955 1.900 -1.036 0.00 0.00 +0.024 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 32 ATOM 32 C LIG 1 3.409 -0.400 -1.053 0.00 0.00 +0.088 C BRANCH 32 41 ATOM 33 C LIG 1 10.066 1.802 0.053 0.00 0.00 +0.019 C ATOM 34 C LIG 1 9.598 0.645 0.935 0.00 0.00 +0.024 C ATOM 35 C LIG 1 8.978 1.169 2.216 0.00 0.00 +0.139 C ATOM 36 O LIG 1 9.568 1.870 3.030 0.00 0.00 -0.297 OA ATOM 37 C LIG 1 7.567 0.682 2.417 0.00 0.00 +0.081 C ATOM 38 C LIG 1 7.118 0.293 0.994 0.00 0.00 -0.022 C ATOM 39 C LIG 1 6.119 -0.892 1.033 0.00 0.00 +0.007 C ATOM 40 C LIG 1 4.677 -0.419 1.192 0.00 0.00 +0.005 C ATOM 41 C LIG 1 4.214 0.422 -0.017 0.00 0.00 +0.003 C ATOM 42 C LIG 1 5.405 1.103 -0.725 0.00 0.00 +0.005 C ATOM 43 C LIG 1 6.488 1.515 0.270 0.00 0.00 +0.007 C ATOM 44 C LIG 1 8.437 -0.167 0.321 0.00 0.00 +0.021 C ATOM 45 C LIG 1 10.780 -0.268 1.271 0.00 0.00 +0.019 C ENDBRANCH 32 41 ENDBRANCH 1 32 TORSDOF 8