REMARK Name = BDB038652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.182 -1.119 1.218 0.00 0.00 -0.021 A ATOM 2 C LIG 1 2.938 -1.868 0.041 0.00 0.00 +0.018 A ATOM 3 C LIG 1 1.707 -1.806 -0.642 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.721 -0.987 -0.100 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.673 -0.721 -0.571 0.00 0.00 +0.151 C ATOM 6 N LIG 1 -1.185 0.217 0.415 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.244 0.506 1.400 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.283 1.224 2.382 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.963 -0.260 1.062 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.169 -0.305 1.738 0.00 0.00 +0.019 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.503 0.719 0.388 0.00 0.00 +0.129 A ATOM 12 N LIG 1 -2.923 1.498 1.401 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 -4.189 1.974 1.424 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -5.094 1.636 0.422 0.00 0.00 +0.032 A ATOM 15 C LIG 1 -4.693 0.821 -0.639 0.00 0.00 -0.012 A ATOM 16 C LIG 1 -3.361 0.391 -0.655 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -5.646 0.411 -1.694 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -5.858 -0.947 -2.051 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -6.749 -1.274 -3.084 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -7.444 -0.271 -3.745 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.300 -0.594 -4.723 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.267 1.062 -3.405 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -6.371 1.401 -2.389 0.00 0.00 +0.012 A BRANCH 18 24 ATOM 24 C LIG 1 -5.154 -2.043 -1.389 0.00 0.00 +0.164 A ATOM 25 N LIG 1 -5.409 -2.525 -0.129 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -6.446 -2.118 0.779 0.00 0.00 +0.152 C ATOM 27 C LIG 1 -4.473 -3.484 0.110 0.00 0.00 +0.225 A ATOM 28 N LIG 1 -3.691 -3.604 -0.936 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -4.128 -2.710 -1.885 0.00 0.00 -0.129 NA ENDBRANCH 18 24 ENDBRANCH 15 17 BRANCH 13 30 ATOM 30 C LIG 1 -4.609 2.851 2.579 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -3.677 3.930 3.081 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -4.926 4.311 2.345 0.00 0.00 +0.010 C ENDBRANCH 13 30 ENDBRANCH 6 11 BRANCH 3 33 ATOM 33 C LIG 1 1.462 -2.621 -1.884 0.00 0.00 +0.418 C ATOM 34 F LIG 1 0.765 -1.933 -2.830 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.606 -3.035 -2.494 0.00 0.00 -0.166 F ATOM 36 F LIG 1 0.742 -3.745 -1.628 0.00 0.00 -0.166 F ENDBRANCH 3 33 BRANCH 1 37 ATOM 37 C LIG 1 4.513 -1.224 1.925 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 O LIG 1 5.597 -1.092 1.006 0.00 0.00 -0.374 OA BRANCH 38 39 ATOM 39 C LIG 1 5.906 0.277 0.715 0.00 0.00 +0.179 C BRANCH 39 42 ATOM 40 C LIG 1 8.726 -1.114 0.855 0.00 0.00 +0.105 C ATOM 41 N LIG 1 8.427 0.235 0.389 0.00 0.00 -0.300 NA ATOM 42 C LIG 1 7.099 0.346 -0.251 0.00 0.00 +0.082 C ATOM 43 C LIG 1 7.211 1.721 -0.907 0.00 0.00 +0.022 C ATOM 44 C LIG 1 8.677 1.851 -1.303 0.00 0.00 +0.017 C ATOM 45 C LIG 1 9.378 0.677 -0.635 0.00 0.00 +0.084 C ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9