REMARK Name = BDB044443 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.518 -0.642 -0.234 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.802 0.040 -0.444 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.781 1.043 -0.591 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.011 -0.557 -0.149 0.00 0.00 +0.234 C ATOM 5 O LIG 1 3.079 -1.700 0.301 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.250 0.302 -0.451 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 5.402 -0.293 0.234 0.00 0.00 -0.302 N ATOM 8 H LIG 1 5.410 -1.308 0.311 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 6.310 0.452 0.944 0.00 0.00 +0.234 C ATOM 10 O LIG 1 6.231 1.683 0.994 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 7.427 -0.342 1.658 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 8.446 0.627 2.055 0.00 0.00 -0.269 N ATOM 13 H LIG 1 8.159 1.392 2.654 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 9.434 0.983 1.186 0.00 0.00 +0.401 C ATOM 15 O LIG 1 9.737 0.358 0.183 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 9.978 2.146 1.609 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 11.009 2.806 0.832 0.00 0.00 +0.107 C ATOM 18 C LIG 1 11.330 4.087 1.619 0.00 0.00 +0.055 C ATOM 19 C LIG 1 10.492 3.204 -0.556 0.00 0.00 +0.055 C ATOM 20 C LIG 1 12.275 1.948 0.747 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 6.884 -1.079 2.890 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 6.400 -2.477 2.582 0.00 0.00 -0.045 A ATOM 23 C LIG 1 7.312 -3.472 2.195 0.00 0.00 +0.004 A ATOM 24 C LIG 1 6.868 -4.759 1.887 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.511 -5.066 1.971 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.600 -4.089 2.367 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.042 -2.801 2.678 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 4.463 0.376 -1.972 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 5.218 1.569 -2.471 0.00 0.00 +0.038 A ATOM 30 N LIG 1 5.974 2.424 -1.704 0.00 0.00 -0.348 N ATOM 31 H LIG 1 6.122 2.377 -0.700 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 6.474 3.390 -2.528 0.00 0.00 +0.196 A ATOM 33 N LIG 1 6.103 3.204 -3.773 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 5.341 2.067 -3.754 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 35 ATOM 35 C LIG 1 0.075 -0.506 1.260 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.012 -1.183 2.122 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.688 -1.624 1.565 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.304 -1.097 1.569 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 -2.423 -0.141 1.222 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -3.523 -0.750 0.675 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -3.537 -1.758 0.532 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -2.342 1.071 1.389 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -4.683 -0.011 0.172 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 -5.760 -1.073 -0.123 0.00 0.00 +0.234 C ATOM 45 N LIG 1 -7.058 -0.624 -0.042 0.00 0.00 -0.304 N ATOM 46 H LIG 1 -7.242 0.232 0.464 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 -5.457 -2.220 -0.454 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -8.206 -1.505 -0.290 0.00 0.00 +0.136 C BRANCH 48 49 ATOM 49 C LIG 1 -8.655 -2.226 0.977 0.00 0.00 -0.024 A ATOM 50 C LIG 1 -9.172 -3.529 0.872 0.00 0.00 +0.005 A ATOM 51 C LIG 1 -9.603 -4.223 2.004 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -9.527 -3.625 3.258 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -9.029 -2.330 3.381 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -8.600 -1.632 2.249 0.00 0.00 +0.005 A ENDBRANCH 48 49 BRANCH 48 55 ATOM 55 C LIG 1 -9.353 -0.752 -1.042 0.00 0.00 +0.169 C BRANCH 55 56 ATOM 56 C LIG 1 -10.067 0.329 -0.247 0.00 0.00 -0.017 A ATOM 57 C LIG 1 -9.633 1.661 -0.321 0.00 0.00 +0.006 A ATOM 58 C LIG 1 -10.279 2.659 0.412 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -11.371 2.341 1.214 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -11.813 1.024 1.299 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -11.163 0.022 0.576 0.00 0.00 +0.006 A ENDBRANCH 55 56 BRANCH 55 62 ATOM 62 O LIG 1 -10.293 -1.673 -1.614 0.00 0.00 -0.385 OA ATOM 63 H LIG 1 -11.086 -1.160 -1.851 0.00 0.00 +0.210 HD ENDBRANCH 55 62 ENDBRANCH 48 55 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 64 ATOM 64 C LIG 1 -4.324 0.784 -1.101 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 -5.421 1.766 -1.569 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -4.814 3.125 -1.923 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -6.166 1.221 -2.789 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 43 64 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 68 ATOM 68 C LIG 1 -0.510 -0.118 -1.252 0.00 0.00 +0.028 C BRANCH 68 70 ATOM 69 C LIG 1 -1.210 0.330 -3.622 0.00 0.00 +0.007 C ATOM 70 C LIG 1 -0.063 -0.160 -2.732 0.00 0.00 -0.015 C ATOM 71 C LIG 1 0.371 -1.558 -3.174 0.00 0.00 +0.007 C ENDBRANCH 68 70 ENDBRANCH 1 68 TORSDOF 26