REMARK Name = BDB031032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.707 0.655 -1.861 0.00 0.00 -0.268 N ATOM 2 H LIG 1 0.903 1.321 -1.130 0.00 0.00 +0.156 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 4.091 -0.450 -1.834 0.00 0.00 +0.111 A ATOM 4 C LIG 1 4.109 -1.431 -2.804 0.00 0.00 +0.167 A ATOM 5 F LIG 1 5.212 -2.110 -3.142 0.00 0.00 -0.202 F ATOM 6 C LIG 1 2.921 -1.678 -3.442 0.00 0.00 +0.155 A ATOM 7 N LIG 1 1.776 -1.024 -3.165 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 1.825 -0.076 -2.217 0.00 0.00 +0.221 A ATOM 9 N LIG 1 2.949 0.231 -1.546 0.00 0.00 -0.211 NA BRANCH 3 16 ATOM 10 C LIG 1 9.406 -0.049 1.385 0.00 0.00 +0.162 A ATOM 11 S LIG 1 8.729 -1.457 0.635 0.00 0.00 -0.052 S ATOM 12 C LIG 1 7.386 -0.550 0.072 0.00 0.00 +0.041 A ATOM 13 C LIG 1 7.531 0.767 0.490 0.00 0.00 +0.080 A ATOM 14 C LIG 1 6.535 1.695 0.143 0.00 0.00 +0.029 A ATOM 15 C LIG 1 5.428 1.278 -0.611 0.00 0.00 +0.012 A ATOM 16 C LIG 1 5.278 -0.051 -1.043 0.00 0.00 +0.005 A ATOM 17 C LIG 1 6.278 -0.978 -0.685 0.00 0.00 +0.027 A ATOM 18 N LIG 1 8.670 1.032 1.225 0.00 0.00 -0.225 NA BRANCH 10 19 ATOM 19 N LIG 1 10.586 -0.044 2.078 0.00 0.00 -0.310 N BRANCH 19 21 ATOM 20 C LIG 1 11.836 2.033 1.673 0.00 0.00 +0.024 C ATOM 21 C LIG 1 11.044 1.210 2.678 0.00 0.00 +0.103 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 11.428 -1.222 2.247 0.00 0.00 +0.103 C ATOM 23 C LIG 1 11.023 -2.005 3.487 0.00 0.00 +0.024 C ENDBRANCH 19 22 ENDBRANCH 10 19 ENDBRANCH 3 16 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -0.612 0.685 -2.271 0.00 0.00 +0.125 A ATOM 25 N LIG 1 -1.387 1.585 -1.619 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 -2.696 1.678 -1.964 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -3.295 0.880 -2.920 0.00 0.00 +0.055 A ATOM 28 C LIG 1 -2.495 -0.024 -3.606 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -1.142 -0.125 -3.273 0.00 0.00 +0.044 A BRANCH 27 30 ATOM 30 C LIG 1 -4.721 1.022 -3.258 0.00 0.00 +0.248 C ATOM 31 N LIG 1 -5.670 0.952 -2.243 0.00 0.00 -0.294 N ATOM 32 C LIG 1 -7.070 1.202 -2.601 0.00 0.00 +0.127 C ATOM 33 C LIG 1 -7.942 1.534 -1.387 0.00 0.00 +0.130 C ATOM 34 N LIG 1 -7.851 0.520 -0.339 0.00 0.00 -0.264 N ATOM 35 C LIG 1 -8.913 0.342 0.525 0.00 0.00 +0.403 C ATOM 36 O LIG 1 -9.922 1.035 0.504 0.00 0.00 -0.226 OA ATOM 37 C LIG 1 -6.636 -0.295 -0.293 0.00 0.00 +0.130 C ATOM 38 C LIG 1 -5.419 0.422 -0.893 0.00 0.00 +0.127 C ATOM 39 O LIG 1 -5.011 1.197 -4.439 0.00 0.00 -0.270 OA BRANCH 35 40 ATOM 40 O LIG 1 -8.700 -0.686 1.385 0.00 0.00 -0.445 OA BRANCH 40 41 ATOM 41 C LIG 1 -9.694 -1.049 2.378 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -9.073 -2.237 3.131 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -9.928 0.091 3.375 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -10.997 -1.515 1.720 0.00 0.00 +0.055 C ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 27 30 ENDBRANCH 1 24 TORSDOF 9