REMARK Name = BDB044436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.830 -1.355 2.523 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.004 -1.359 1.315 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.513 -1.434 0.436 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.270 -0.850 1.264 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.858 -0.421 2.262 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.911 -0.754 -0.137 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.270 -0.235 0.067 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.527 -0.081 1.039 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.991 0.369 -0.935 0.00 0.00 +0.234 C ATOM 10 O LIG 1 3.612 0.398 -2.104 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.288 1.040 -0.461 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 6.189 1.141 -1.600 0.00 0.00 -0.269 N ATOM 13 H LIG 1 5.838 1.518 -2.470 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 7.349 0.434 -1.684 0.00 0.00 +0.401 C ATOM 15 O LIG 1 7.790 -0.291 -0.807 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 7.916 0.677 -2.886 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 9.229 0.151 -3.206 0.00 0.00 +0.107 C ATOM 18 C LIG 1 9.525 0.675 -4.620 0.00 0.00 +0.055 C ATOM 19 C LIG 1 10.293 0.708 -2.251 0.00 0.00 +0.055 C ATOM 20 C LIG 1 9.229 -1.379 -3.235 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 4.957 2.421 0.128 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 6.131 3.029 0.863 0.00 0.00 -0.045 A ATOM 23 C LIG 1 6.415 2.649 2.183 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.515 3.185 2.850 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.342 4.104 2.207 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.069 4.487 0.896 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.970 3.951 0.226 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 1.872 -2.054 -0.956 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 2.563 -3.220 -0.332 0.00 0.00 +0.038 A ATOM 30 N LIG 1 3.920 -3.281 -0.121 0.00 0.00 -0.348 N ATOM 31 H LIG 1 4.598 -2.563 -0.347 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 4.194 -4.487 0.457 0.00 0.00 +0.196 A ATOM 33 N LIG 1 3.107 -5.211 0.603 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 2.088 -4.438 0.109 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 -1.195 0.083 2.995 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 -2.249 0.023 3.969 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -1.949 0.535 4.743 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.634 1.026 1.873 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 -2.558 0.362 0.871 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -3.782 0.008 1.376 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -4.028 0.423 2.271 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -2.201 0.146 -0.284 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -4.896 -0.351 0.509 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 -5.714 0.928 0.225 0.00 0.00 +0.234 C ATOM 45 N LIG 1 -6.587 0.819 -0.839 0.00 0.00 -0.302 N ATOM 46 H LIG 1 -6.811 -0.113 -1.168 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 -5.601 1.956 0.895 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -7.630 1.823 -1.069 0.00 0.00 +0.163 C BRANCH 48 49 ATOM 49 C LIG 1 -8.949 1.198 -0.573 0.00 0.00 +0.231 C ATOM 50 O LIG 1 -9.123 -0.017 -0.482 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 -9.950 2.068 -0.256 0.00 0.00 -0.328 N ATOM 52 H LIG 1 -10.845 1.683 0.018 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 -9.917 3.049 -0.512 0.00 0.00 +0.145 HD ENDBRANCH 48 49 BRANCH 48 54 ATOM 54 C LIG 1 -7.716 2.175 -2.559 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 -8.543 3.410 -2.835 0.00 0.00 -0.045 A ATOM 56 C LIG 1 -8.090 4.671 -2.426 0.00 0.00 +0.004 A ATOM 57 C LIG 1 -8.871 5.807 -2.642 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -10.108 5.695 -3.274 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -10.565 4.446 -3.695 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -9.787 3.307 -3.478 0.00 0.00 +0.004 A ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 61 ATOM 61 C LIG 1 -5.789 -1.416 1.175 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C LIG 1 -5.544 -2.864 0.698 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -6.003 -3.070 -0.746 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -4.094 -3.311 0.874 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 43 61 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 BRANCH 1 65 ATOM 65 C LIG 1 -0.236 -2.168 3.696 0.00 0.00 +0.028 C BRANCH 65 67 ATOM 66 C LIG 1 -0.873 -4.438 2.702 0.00 0.00 +0.007 C ATOM 67 C LIG 1 0.225 -3.600 3.357 0.00 0.00 -0.015 C ATOM 68 C LIG 1 0.722 -4.295 4.628 0.00 0.00 +0.007 C ENDBRANCH 65 67 ENDBRANCH 1 65 TORSDOF 25