REMARK Name = BDB008214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.169 -1.881 -1.265 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.789 -0.152 -0.456 0.00 0.00 +0.237 C ATOM 3 N LIG 1 2.405 -1.099 -1.381 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.707 -0.945 -2.332 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.220 -0.024 0.633 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 4.022 0.760 -0.831 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 4.057 1.691 0.330 0.00 0.00 -0.301 N ATOM 8 H LIG 1 3.272 1.573 0.970 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 5.042 2.576 0.680 0.00 0.00 +0.216 C ATOM 10 O LIG 1 6.086 2.731 0.054 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 4.761 3.384 1.944 0.00 0.00 +0.069 C ATOM 12 C LIG 1 4.672 2.482 3.172 0.00 0.00 +0.017 C ATOM 13 C LIG 1 3.508 4.241 1.787 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.685 1.526 -2.136 0.00 0.00 +0.032 C ATOM 15 C LIG 1 4.731 2.510 -2.642 0.00 0.00 +0.006 C ENDBRANCH 6 14 BRANCH 6 17 ATOM 16 C LIG 1 5.482 -1.040 -2.065 0.00 0.00 +0.006 C ATOM 17 C LIG 1 5.309 -0.104 -0.874 0.00 0.00 +0.032 C ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.037 -0.987 -1.667 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -1.247 -1.655 -1.783 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -1.328 -2.483 -1.206 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.086 0.208 -1.935 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.515 -0.913 -1.901 0.00 0.00 +0.111 C ATOM 23 C LIG 1 -3.636 -1.879 -2.321 0.00 0.00 +0.035 C ATOM 24 C LIG 1 -4.678 -1.002 -2.994 0.00 0.00 +0.003 C ATOM 25 C LIG 1 -3.873 0.059 -3.725 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -2.512 0.136 -3.028 0.00 0.00 +0.035 C BRANCH 22 27 ATOM 27 C LIG 1 -2.815 -0.375 -0.464 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -3.702 0.669 -0.357 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -3.949 1.200 -1.180 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -2.352 -0.938 0.532 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.979 1.295 0.926 0.00 0.00 +0.134 C BRANCH 31 32 ATOM 32 C LIG 1 -4.258 2.778 0.698 0.00 0.00 -0.023 A ATOM 33 C LIG 1 -5.523 3.249 0.300 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -5.733 4.610 0.068 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -4.681 5.503 0.218 0.00 0.00 +0.123 A ATOM 36 F LIG 1 -4.885 6.808 -0.007 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -3.418 5.063 0.592 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -3.204 3.703 0.827 0.00 0.00 +0.008 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -5.072 0.584 1.725 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -6.041 -0.238 1.123 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -7.033 -0.852 1.891 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -7.063 -0.647 3.264 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -8.017 -1.236 3.997 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -6.122 0.162 3.886 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -5.131 0.778 3.120 0.00 0.00 +0.008 A ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 22 27 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 46 ATOM 46 C LIG 1 0.978 -2.609 0.075 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 C LIG 1 2.179 -3.481 0.453 0.00 0.00 +0.023 C BRANCH 47 48 ATOM 48 C LIG 1 1.929 -4.211 1.772 0.00 0.00 +0.115 C BRANCH 48 49 ATOM 49 N LIG 1 3.047 -5.086 2.094 0.00 0.00 -0.356 N ATOM 50 H LIG 1 3.247 -5.101 3.087 0.00 0.00 +0.162 HD BRANCH 49 51 ATOM 51 C LIG 1 3.170 -6.310 1.529 0.00 0.00 +0.188 C ATOM 52 N LIG 1 2.446 -6.768 0.578 0.00 0.00 -0.269 NA ATOM 53 H LIG 1 2.732 -7.722 0.359 0.00 0.00 +0.190 HD BRANCH 51 54 ATOM 54 N LIG 1 4.177 -7.006 2.094 0.00 0.00 -0.370 N ATOM 55 H LIG 1 4.485 -7.808 1.560 0.00 0.00 +0.159 HD ATOM 56 H LIG 1 4.963 -6.414 2.336 0.00 0.00 +0.159 HD ENDBRANCH 51 54 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18