REMARK Name = BDB043814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.275 0.148 0.389 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -3.724 -0.119 0.563 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -3.513 -0.443 1.501 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.683 0.374 -0.199 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.858 0.955 -1.273 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -5.114 0.158 0.221 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -6.021 -1.039 0.590 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -6.037 -1.395 2.101 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.298 -2.714 2.394 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.069 -3.955 1.942 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.489 -3.977 2.497 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -8.240 -2.691 2.170 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -7.473 -1.462 2.651 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -5.645 1.507 0.804 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -7.046 3.744 -1.677 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -7.463 4.249 -0.470 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -7.965 5.340 -0.265 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -7.193 3.344 0.522 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -6.729 2.124 -0.095 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -6.251 2.573 -1.465 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -5.680 5.380 -2.933 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -6.947 4.543 -2.885 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.590 2.471 1.016 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -5.041 3.331 1.144 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 -0.336 0.248 -0.728 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -0.615 0.844 -1.503 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.951 -0.225 -0.636 0.00 0.00 +0.234 C ATOM 28 O LIG 1 1.352 -0.846 0.349 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 1.826 0.036 -1.880 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 N LIG 1 3.229 -0.020 -1.483 0.00 0.00 -0.288 N ATOM 31 H LIG 1 3.476 -0.886 -1.023 0.00 0.00 +0.151 HD ATOM 32 C LIG 1 3.817 1.078 -0.916 0.00 0.00 +0.303 C ATOM 33 N LIG 1 5.069 0.850 -0.412 0.00 0.00 -0.281 N ATOM 34 C LIG 1 5.862 -0.374 -0.505 0.00 0.00 +0.143 C ATOM 35 C LIG 1 7.278 0.033 -0.076 0.00 0.00 +0.169 C ATOM 36 C LIG 1 6.993 1.190 0.906 0.00 0.00 +0.169 C ATOM 37 C LIG 1 5.830 1.910 0.220 0.00 0.00 +0.143 C ATOM 38 O LIG 1 3.268 2.175 -0.870 0.00 0.00 -0.253 OA BRANCH 36 39 ATOM 39 O LIG 1 8.140 2.001 1.127 0.00 0.00 -0.347 OA BRANCH 39 40 ATOM 40 C LIG 1 7.936 2.982 2.135 0.00 0.00 +0.323 C BRANCH 40 41 ATOM 41 O LIG 1 9.139 3.697 2.394 0.00 0.00 -0.357 OA ATOM 42 C LIG 1 9.525 4.498 1.285 0.00 0.00 +0.196 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 BRANCH 35 43 ATOM 43 O LIG 1 7.987 0.472 -1.244 0.00 0.00 -0.347 OA BRANCH 43 44 ATOM 44 C LIG 1 9.395 0.314 -1.119 0.00 0.00 +0.323 C BRANCH 44 45 ATOM 45 O LIG 1 9.742 -1.068 -1.160 0.00 0.00 -0.357 OA ATOM 46 C LIG 1 11.144 -1.250 -1.020 0.00 0.00 +0.196 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 29 30 BRANCH 29 47 ATOM 47 C LIG 1 1.492 -0.955 -3.010 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 1.991 -2.367 -2.788 0.00 0.00 -0.045 A ATOM 49 C LIG 1 1.264 -3.276 -2.012 0.00 0.00 +0.007 A ATOM 50 C LIG 1 1.761 -4.561 -1.784 0.00 0.00 +0.046 A ATOM 51 C LIG 1 2.983 -4.965 -2.325 0.00 0.00 +0.120 A ATOM 52 C LIG 1 3.705 -4.069 -3.110 0.00 0.00 +0.046 A ATOM 53 C LIG 1 3.214 -2.778 -3.337 0.00 0.00 +0.007 A BRANCH 51 54 ATOM 54 O LIG 1 3.354 -6.244 -2.012 0.00 0.00 -0.495 OA ATOM 55 C LIG 1 4.597 -6.699 -2.532 0.00 0.00 +0.277 C ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 29 47 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 56 ATOM 56 C LIG 1 -0.960 1.189 1.478 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 -1.709 0.948 2.744 0.00 0.00 +0.038 A ATOM 58 N LIG 1 -2.822 1.670 3.099 0.00 0.00 -0.348 N ATOM 59 H LIG 1 -3.277 2.382 2.536 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 -3.300 1.141 4.263 0.00 0.00 +0.196 A ATOM 61 N LIG 1 -2.557 0.141 4.678 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 -1.546 0.030 3.759 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 22