REMARK Name = BDB029599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.315 0.163 -0.506 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -1.909 0.262 -0.568 0.00 0.00 +0.160 A ATOM 3 F LIG 1 -1.406 1.391 -1.105 0.00 0.00 -0.203 F ATOM 4 C LIG 1 -1.039 -0.751 -0.120 0.00 0.00 +0.115 A ATOM 5 C LIG 1 0.405 -0.426 -0.195 0.00 0.00 +0.253 C ATOM 6 N LIG 1 1.312 -1.389 -0.633 0.00 0.00 -0.292 N ATOM 7 C LIG 1 0.978 -2.807 -0.612 0.00 0.00 +0.149 C ATOM 8 C LIG 1 0.434 -3.194 0.757 0.00 0.00 +0.248 C ATOM 9 O LIG 1 -0.982 -3.058 0.843 0.00 0.00 -0.490 OA ATOM 10 O LIG 1 0.776 0.701 0.131 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -1.594 -1.931 0.379 0.00 0.00 +0.136 A ATOM 12 C LIG 1 -2.991 -2.048 0.430 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -3.837 -1.024 -0.010 0.00 0.00 +0.029 A ENDROOT BRANCH 1 14 ATOM 14 N LIG 1 -4.076 1.203 -1.029 0.00 0.00 -0.339 N ATOM 15 H LIG 1 -3.517 2.055 -1.114 0.00 0.00 +0.146 HD BRANCH 14 21 ATOM 16 C LIG 1 -10.593 1.265 -0.732 0.00 0.00 +0.109 C ATOM 17 C LIG 1 -9.552 1.025 0.333 0.00 0.00 +0.212 C ATOM 18 N LIG 1 -8.231 0.926 -0.092 0.00 0.00 -0.302 N ATOM 19 C LIG 1 -7.846 0.903 -1.503 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -6.375 0.569 -1.721 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -5.503 1.464 -0.840 0.00 0.00 +0.073 C ATOM 22 C LIG 1 -5.937 1.517 0.630 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -7.187 0.686 0.901 0.00 0.00 +0.109 C ATOM 24 O LIG 1 -9.884 0.926 1.514 0.00 0.00 -0.276 OA ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 2.736 -1.024 -0.654 0.00 0.00 +0.140 C BRANCH 25 26 ATOM 26 C LIG 1 3.403 -1.152 0.725 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 O LIG 1 3.669 -2.543 0.996 0.00 0.00 -0.389 OA ATOM 28 H LIG 1 4.570 -2.687 0.637 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 4.731 -0.369 0.848 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 N LIG 1 5.831 -1.036 0.110 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 7.107 -0.961 0.856 0.00 0.00 +0.120 C ATOM 32 C LIG 1 7.768 0.399 0.854 0.00 0.00 -0.030 A ATOM 33 C LIG 1 7.531 1.311 -0.189 0.00 0.00 -0.042 A ATOM 34 C LIG 1 8.188 2.549 -0.192 0.00 0.00 +0.004 A ATOM 35 C LIG 1 9.089 2.872 0.822 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.339 1.963 1.847 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.532 0.989 -1.270 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.685 0.730 1.862 0.00 0.00 +0.005 A ATOM 39 C LIG 1 6.054 -0.473 -1.238 0.00 0.00 +0.089 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 7