REMARK Name = BDB044101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.845 2.564 -0.694 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.871 3.311 -0.009 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.486 1.380 -0.412 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.351 0.403 -1.155 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.385 1.340 0.850 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.977 -0.003 0.878 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.955 -0.499 -0.021 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.022 -0.335 1.710 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.502 0.462 2.515 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.584 -1.764 1.535 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.572 -1.819 0.457 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.407 -2.365 0.603 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.258 -1.630 -0.850 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -4.179 -1.229 -1.253 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.321 -1.964 -1.612 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.282 -1.780 -3.049 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.131 -0.296 -3.409 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.655 -2.264 -3.545 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.194 -2.638 -3.703 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.466 -2.819 1.437 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.971 -4.223 1.684 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.355 -5.041 0.611 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.834 -6.330 0.846 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.936 -6.811 2.152 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.558 -6.006 3.225 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.081 -4.716 2.994 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.582 1.617 2.137 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.307 3.065 2.403 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.217 3.488 3.128 0.00 0.00 -0.348 N ATOM 30 H LIG 1 0.475 2.903 3.581 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.236 4.855 3.136 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -1.273 5.326 2.481 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.980 4.227 2.079 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.142 2.680 -1.778 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.492 1.995 -1.397 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.286 0.612 -1.055 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.426 0.317 -1.430 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.208 2.658 -0.220 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.529 0.755 0.477 0.00 0.00 -0.304 N ATOM 40 H LIG 1 2.648 0.257 0.313 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 3.574 2.041 -0.005 0.00 0.00 +0.216 C ATOM 42 O LIG 1 4.614 2.652 -0.227 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.715 -0.087 0.566 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 4.279 -1.571 0.582 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.298 -2.481 0.407 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.256 -2.162 0.336 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 3.103 -1.910 0.720 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 5.057 -3.907 0.401 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 5.435 -4.525 1.719 0.00 0.00 -0.027 A ATOM 50 C LIG 1 6.645 -5.208 1.876 0.00 0.00 +0.025 A ATOM 51 C LIG 1 6.944 -5.748 3.118 0.00 0.00 +0.111 A ATOM 52 N LIG 1 6.138 -5.643 4.199 0.00 0.00 -0.263 NA ATOM 53 C LIG 1 4.988 -4.962 4.032 0.00 0.00 +0.111 A ATOM 54 C LIG 1 4.595 -4.397 2.828 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 5.646 0.299 1.731 0.00 0.00 +0.034 C BRANCH 55 57 ATOM 56 C LIG 1 6.037 1.099 4.080 0.00 0.00 +0.007 C ATOM 57 C LIG 1 4.986 0.551 3.106 0.00 0.00 -0.015 C ATOM 58 C LIG 1 4.344 -0.694 3.712 0.00 0.00 +0.007 C ENDBRANCH 55 57 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 0.260 4.162 -2.187 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 1.244 4.471 -3.336 0.00 0.00 -0.009 C ATOM 61 C LIG 1 0.899 3.675 -4.609 0.00 0.00 +0.003 C ATOM 62 C LIG 1 1.427 4.354 -5.868 0.00 0.00 +0.000 C ATOM 63 C LIG 1 0.817 5.745 -6.064 0.00 0.00 +0.000 C ATOM 64 C LIG 1 0.402 6.415 -4.753 0.00 0.00 +0.000 C ATOM 65 C LIG 1 1.303 5.993 -3.600 0.00 0.00 +0.003 C ENDBRANCH 59 60 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23