REMARK Name = BDB044432 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.598 -1.081 1.349 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.638 -1.755 0.595 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.366 -0.093 1.286 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.635 0.655 2.224 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.077 0.020 -0.074 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.398 0.590 0.170 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.460 1.187 0.990 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.366 0.663 -0.805 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.143 0.288 -1.955 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.690 1.333 -0.353 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.656 1.347 -1.447 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.987 2.225 -1.816 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.303 0.240 -1.899 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.120 -0.898 -1.500 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.204 0.623 -2.832 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.082 -0.350 -3.454 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.290 -1.372 -4.276 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.990 -1.025 -2.420 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.959 0.474 -4.409 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.233 0.721 0.955 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.464 1.426 1.478 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.734 0.861 1.299 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.873 1.517 1.768 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.754 2.741 2.423 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.496 3.309 2.610 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.354 2.656 2.141 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 -0.210 0.800 -1.080 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -0.360 2.284 -0.990 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.984 3.019 -1.968 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -1.394 2.657 -2.820 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.976 4.325 -1.571 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -0.395 4.469 -0.403 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 0.005 3.209 -0.036 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.387 -1.338 2.561 0.00 0.00 +0.108 C BRANCH 34 35 ATOM 35 C LIG 1 2.893 -1.517 2.195 0.00 0.00 +0.213 C BRANCH 35 36 ATOM 36 C LIG 1 3.522 -0.176 1.739 0.00 0.00 +0.349 C ATOM 37 F LIG 1 2.781 0.324 0.698 0.00 0.00 -0.192 F ATOM 38 F LIG 1 3.440 0.753 2.731 0.00 0.00 -0.192 F BRANCH 36 41 ATOM 39 N LIG 1 5.030 -0.914 -0.042 0.00 0.00 -0.299 N ATOM 40 H LIG 1 4.214 -0.761 -0.632 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.966 -0.411 1.253 0.00 0.00 +0.286 C ATOM 42 O LIG 1 5.967 -0.225 1.942 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 6.300 -1.037 -0.773 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 5.975 -0.431 -2.161 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.917 0.249 -2.877 0.00 0.00 -0.308 N ATOM 46 H LIG 1 6.523 0.642 -3.722 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 4.863 -0.601 -2.678 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 8.070 0.941 -2.324 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 7.678 2.254 -1.690 0.00 0.00 +0.058 A ATOM 50 N LIG 1 7.104 2.191 -0.463 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 6.717 3.350 0.113 0.00 0.00 +0.111 A ATOM 52 C LIG 1 6.863 4.586 -0.488 0.00 0.00 +0.020 A ATOM 53 C LIG 1 7.443 4.638 -1.751 0.00 0.00 +0.003 A ATOM 54 C LIG 1 7.854 3.458 -2.366 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.724 -2.527 -0.898 0.00 0.00 +0.015 C ATOM 56 C LIG 1 8.025 -2.674 -1.700 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 7.211 -4.667 0.460 0.00 0.00 +0.004 C ATOM 58 C LIG 1 6.866 -3.183 0.497 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 35 36 BRANCH 35 59 ATOM 59 O LIG 1 3.622 -2.075 3.301 0.00 0.00 -0.383 OA ATOM 60 H LIG 1 3.482 -3.038 3.317 0.00 0.00 +0.210 HD ENDBRANCH 35 59 ENDBRANCH 34 35 BRANCH 34 61 ATOM 61 C LIG 1 0.821 -2.589 3.280 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -0.634 -2.468 3.785 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -1.139 -3.839 4.247 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -0.761 -1.469 4.937 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 23