REMARK Name = BDB043916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.208 1.176 1.520 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.044 0.256 1.182 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.052 1.955 0.750 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -1.299 3.130 1.016 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.643 1.192 -0.465 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 N LIG 1 -2.756 0.352 0.039 0.00 0.00 -0.304 NA ATOM 7 H LIG 1 -2.456 -0.148 0.877 0.00 0.00 +0.123 HD BRANCH 6 8 ATOM 8 C LIG 1 -3.240 -0.610 -0.965 0.00 0.00 +0.104 C BRANCH 8 9 ATOM 9 C LIG 1 -4.211 -1.653 -0.353 0.00 0.00 +0.094 C BRANCH 9 10 ATOM 10 N LIG 1 -5.265 -0.994 0.406 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -5.368 0.011 0.337 0.00 0.00 +0.152 HD ATOM 12 C LIG 1 -6.053 -1.633 1.308 0.00 0.00 +0.401 C ATOM 13 O LIG 1 -5.979 -2.823 1.574 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 O LIG 1 -6.915 -0.742 1.844 0.00 0.00 -0.445 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.909 -1.163 2.813 0.00 0.00 +0.107 C ATOM 16 C LIG 1 -7.254 -1.699 4.090 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -8.682 0.120 3.160 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.889 -2.171 2.203 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 10 BRANCH 9 19 ATOM 19 C LIG 1 -4.754 -2.633 -1.423 0.00 0.00 +0.058 C BRANCH 19 20 ATOM 20 C LIG 1 -5.515 -1.992 -2.562 0.00 0.00 -0.046 A ATOM 21 C LIG 1 -6.861 -1.633 -2.407 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.557 -1.020 -3.450 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.916 -0.758 -4.658 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.580 -1.117 -4.827 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.883 -1.734 -3.788 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 -2.068 2.198 -1.555 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 -0.883 2.896 -2.137 0.00 0.00 +0.037 A ATOM 28 N LIG 1 -0.425 4.101 -1.662 0.00 0.00 -0.348 N ATOM 29 H LIG 1 -0.816 4.623 -0.885 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 0.692 4.424 -2.377 0.00 0.00 +0.196 A ATOM 31 N LIG 1 0.977 3.505 -3.270 0.00 0.00 -0.244 NA ATOM 32 C LIG 1 -0.008 2.562 -3.147 0.00 0.00 +0.133 A ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 0.524 1.703 2.676 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 1.577 2.797 2.289 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 2.500 3.056 3.353 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 3.155 2.327 3.349 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.329 2.618 0.965 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 3.697 1.095 -0.312 0.00 0.00 -0.304 N ATOM 39 H LIG 1 3.631 1.823 -1.019 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.288 1.454 0.954 0.00 0.00 +0.216 C ATOM 41 O LIG 1 3.689 0.910 1.979 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 4.834 0.191 -0.477 0.00 0.00 +0.159 C BRANCH 42 43 ATOM 43 C LIG 1 6.118 1.050 -0.530 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.277 0.359 -0.256 0.00 0.00 -0.310 N ATOM 45 H LIG 1 7.245 -0.635 -0.082 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 6.097 2.244 -0.834 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 8.578 0.988 -0.305 0.00 0.00 +0.139 C BRANCH 47 48 ATOM 48 C LIG 1 9.361 0.500 -1.495 0.00 0.00 -0.030 A ATOM 49 C LIG 1 9.058 0.979 -2.778 0.00 0.00 +0.005 A ATOM 50 C LIG 1 9.778 0.538 -3.889 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.805 -0.391 -3.730 0.00 0.00 +0.000 A ATOM 52 C LIG 1 11.110 -0.883 -2.461 0.00 0.00 +0.000 A ATOM 53 C LIG 1 10.385 -0.446 -1.348 0.00 0.00 +0.005 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 4.711 -0.632 -1.768 0.00 0.00 +0.034 C BRANCH 54 56 ATOM 55 C LIG 1 3.397 -2.224 -3.202 0.00 0.00 +0.007 C ATOM 56 C LIG 1 3.426 -1.481 -1.865 0.00 0.00 -0.015 C ATOM 57 C LIG 1 3.298 -2.481 -0.714 0.00 0.00 +0.007 C ENDBRANCH 54 56 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 58 ATOM 58 C LIG 1 1.069 0.526 3.518 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 -0.041 -0.276 4.243 0.00 0.00 -0.015 C ATOM 60 C LIG 1 -0.575 0.479 5.465 0.00 0.00 +0.007 C ATOM 61 C LIG 1 0.498 -1.642 4.681 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 33 58 ENDBRANCH 1 33 TORSDOF 24