REMARK Name = BDB044109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.354 0.514 0.861 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.239 0.956 -0.046 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.633 0.367 1.358 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.869 0.032 2.519 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.754 0.743 0.374 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.943 -0.055 0.647 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.215 -0.154 1.619 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.875 -0.287 -0.342 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.678 0.050 -1.509 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.157 -1.010 0.128 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.122 -1.019 -0.963 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.827 -1.444 -1.834 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.962 0.036 -1.154 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.191 0.903 -0.327 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.470 -0.035 -2.404 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.368 0.992 -2.897 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.667 1.033 -2.086 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.678 2.361 -2.943 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.700 0.562 -4.334 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.868 -2.422 0.663 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.299 -3.390 -0.350 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.914 -3.512 -0.525 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.396 -4.394 -1.474 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.255 -5.164 -2.255 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.634 -5.055 -2.086 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.154 -4.173 -1.138 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 -3.023 2.258 0.444 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.750 2.722 1.670 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.407 2.393 2.962 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -2.667 1.764 3.256 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.296 3.003 3.798 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -5.175 3.711 3.130 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -4.853 3.540 1.810 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.837 0.444 1.732 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.005 -0.168 0.907 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.607 -1.487 0.495 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.680 -1.425 0.200 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.313 -0.313 1.681 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 4.499 -0.481 0.752 0.00 0.00 +0.216 C ATOM 40 N LIG 1 5.601 -1.025 1.373 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.555 -1.226 2.365 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.517 -0.079 -0.409 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 6.892 -1.243 0.720 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 7.560 0.125 0.448 0.00 0.00 +0.234 C ATOM 45 N LIG 1 7.100 0.780 -0.675 0.00 0.00 -0.310 N ATOM 46 H LIG 1 6.175 0.486 -0.993 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 8.372 0.617 1.231 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 7.489 2.137 -0.965 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 8.806 2.192 -1.700 0.00 0.00 -0.027 A ATOM 50 C LIG 1 9.993 2.463 -1.011 0.00 0.00 +0.026 A ATOM 51 C LIG 1 11.206 2.495 -1.700 0.00 0.00 +0.133 A ATOM 52 N LIG 1 11.269 2.256 -3.060 0.00 0.00 -0.147 N ATOM 53 O LIG 1 12.377 2.292 -3.676 0.00 0.00 -0.164 OA ATOM 54 C LIG 1 10.093 1.974 -3.734 0.00 0.00 +0.133 A ATOM 55 C LIG 1 8.865 1.935 -3.074 0.00 0.00 +0.026 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 56 ATOM 56 C LIG 1 6.859 -2.158 -0.518 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 C LIG 1 6.775 -3.666 -0.198 0.00 0.00 -0.015 C ATOM 58 C LIG 1 5.480 -4.061 0.513 0.00 0.00 +0.007 C ATOM 59 C LIG 1 6.914 -4.474 -1.492 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 43 56 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 1.132 1.857 2.282 0.00 0.00 +0.028 C BRANCH 60 62 ATOM 61 C LIG 1 2.073 3.283 4.124 0.00 0.00 +0.007 C ATOM 62 C LIG 1 1.513 1.900 3.776 0.00 0.00 -0.015 C ATOM 63 C LIG 1 0.324 1.589 4.686 0.00 0.00 +0.007 C ENDBRANCH 60 62 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 23