REMARK Name = BDB029090 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.759 0.751 1.933 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.024 1.053 2.354 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.884 0.872 1.290 0.00 0.00 +0.091 A ATOM 4 C LIG 1 5.286 1.186 1.494 0.00 0.00 +0.263 A ATOM 5 N LIG 1 5.569 1.647 2.785 0.00 0.00 -0.302 N ATOM 6 C LIG 1 4.584 1.763 3.756 0.00 0.00 +0.204 A ATOM 7 C LIG 1 6.936 2.009 3.090 0.00 0.00 +0.153 C ATOM 8 O LIG 1 6.144 1.043 0.624 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.116 0.401 0.182 0.00 0.00 +0.017 A ATOM 10 N LIG 1 3.329 1.474 3.603 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.806 0.319 0.627 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 3.517 0.033 -1.170 0.00 0.00 +0.023 A ATOM 13 C LIG 1 2.746 0.366 -2.291 0.00 0.00 +0.170 A ATOM 14 F LIG 1 1.593 1.041 -2.156 0.00 0.00 -0.202 F ATOM 15 C LIG 1 3.159 0.003 -3.571 0.00 0.00 +0.201 A ATOM 16 F LIG 1 2.388 0.321 -4.623 0.00 0.00 -0.199 F ATOM 17 C LIG 1 4.359 -0.679 -3.764 0.00 0.00 +0.167 A ATOM 18 C LIG 1 5.158 -0.996 -2.659 0.00 0.00 +0.081 A ATOM 19 C LIG 1 4.710 -0.675 -1.368 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 6.466 -1.667 -2.859 0.00 0.00 +0.245 C ATOM 21 O LIG 1 6.694 -2.281 -3.895 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 7.412 -1.525 -1.883 0.00 0.00 -0.325 N ATOM 23 H LIG 1 8.340 -1.866 -2.106 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 7.357 -0.786 -1.190 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 4.710 -1.010 -5.048 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 5.503 -1.592 -5.017 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 0.546 0.831 2.738 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -1.541 2.074 2.093 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.808 2.928 1.612 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.218 2.112 2.454 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.333 3.217 2.445 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 -4.373 0.002 0.984 0.00 0.00 +0.123 A ATOM 33 N LIG 1 -4.503 -0.909 1.968 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 -3.675 -0.819 3.036 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -2.673 0.128 3.176 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.868 0.225 4.696 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -2.494 1.037 2.132 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -3.391 0.993 1.056 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 C LIG 1 -7.668 -1.490 -3.272 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -6.858 -0.661 -2.389 0.00 0.00 -0.299 NA ATOM 41 C LIG 1 -5.515 -1.251 -2.112 0.00 0.00 +0.075 C ATOM 42 C LIG 1 -4.620 -0.158 -1.437 0.00 0.00 +0.125 C ATOM 43 N LIG 1 -5.253 -0.011 -0.094 0.00 0.00 -0.309 N ATOM 44 C LIG 1 -6.333 -1.036 -0.077 0.00 0.00 +0.090 C ATOM 45 C LIG 1 -5.754 -2.171 -0.919 0.00 0.00 +0.044 C ATOM 46 C LIG 1 -7.458 -0.538 -1.025 0.00 0.00 +0.107 C ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7