REMARK Name = BDB043970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.808 2.273 0.043 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.965 0.829 -0.154 0.00 0.00 -0.302 N ATOM 3 H LIG 1 2.721 0.381 0.370 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.544 0.155 -1.279 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.971 0.695 -2.217 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.911 -1.341 -1.318 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.329 -1.475 -1.657 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.551 -1.440 -2.645 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.362 -1.227 -0.772 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.158 -0.909 0.397 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.756 -1.264 -1.442 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 5.922 -0.010 -2.182 0.00 0.00 -0.269 N ATOM 13 H LIG 1 5.968 -0.034 -3.192 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 6.188 1.219 -1.659 0.00 0.00 +0.401 C ATOM 15 O LIG 1 6.379 2.187 -2.383 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 6.213 1.228 -0.310 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 6.664 2.441 0.301 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 8.144 2.338 0.557 0.00 0.00 -0.010 A ATOM 19 C LIG 1 9.056 3.026 -0.254 0.00 0.00 +0.007 A ATOM 20 C LIG 1 10.427 2.902 -0.040 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.904 2.081 0.979 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.008 1.383 1.786 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.633 1.511 1.578 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 6.896 -1.575 -0.459 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 7.136 -3.066 -0.358 0.00 0.00 -0.045 A ATOM 26 C LIG 1 6.275 -3.873 0.396 0.00 0.00 +0.004 A ATOM 27 C LIG 1 6.450 -5.255 0.423 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.489 -5.842 -0.296 0.00 0.00 +0.000 A ATOM 29 C LIG 1 8.360 -5.047 -1.036 0.00 0.00 +0.000 A ATOM 30 C LIG 1 8.181 -3.664 -1.076 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 1.414 -2.084 -0.065 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 1.665 -3.555 -0.097 0.00 0.00 +0.038 A ATOM 33 N LIG 1 1.068 -4.419 -0.980 0.00 0.00 -0.348 N ATOM 34 H LIG 1 0.400 -4.182 -1.700 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 1.527 -5.676 -0.701 0.00 0.00 +0.196 A ATOM 36 N LIG 1 2.360 -5.671 0.314 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 2.450 -4.361 0.702 0.00 0.00 +0.133 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 P LIG 1 0.075 2.768 0.221 0.00 0.00 +0.222 P ATOM 39 O LIG 1 -0.102 4.079 0.929 0.00 0.00 -0.289 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.564 2.841 -1.254 0.00 0.00 -0.342 OA ATOM 41 H LIG 1 -0.180 3.507 -1.856 0.00 0.00 +0.218 HD ENDBRANCH 38 40 BRANCH 38 42 ATOM 42 C LIG 1 -0.848 1.419 0.975 0.00 0.00 +0.112 C BRANCH 42 43 ATOM 43 C LIG 1 -2.302 1.821 1.292 0.00 0.00 +0.087 C BRANCH 43 46 ATOM 44 N LIG 1 -4.559 1.043 0.811 0.00 0.00 -0.303 N ATOM 45 H LIG 1 -4.679 1.981 0.448 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -3.252 0.657 1.011 0.00 0.00 +0.217 C ATOM 47 O LIG 1 -2.898 -0.521 1.006 0.00 0.00 -0.275 OA BRANCH 44 48 ATOM 48 C LIG 1 -5.566 0.087 0.356 0.00 0.00 +0.162 C BRANCH 48 49 ATOM 49 C LIG 1 -5.607 0.127 -1.190 0.00 0.00 +0.234 C ATOM 50 N LIG 1 -6.193 -0.896 -1.881 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -6.044 -0.785 -2.883 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 -5.196 1.103 -1.825 0.00 0.00 -0.274 OA BRANCH 50 53 ATOM 53 C LIG 1 -6.378 -2.275 -1.430 0.00 0.00 +0.163 C BRANCH 53 54 ATOM 54 C LIG 1 -5.170 -3.095 -1.909 0.00 0.00 +0.231 C ATOM 55 O LIG 1 -4.599 -2.894 -2.977 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -4.808 -4.146 -1.112 0.00 0.00 -0.328 N ATOM 57 H LIG 1 -3.968 -4.625 -1.417 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 -4.902 -4.072 -0.107 0.00 0.00 +0.145 HD ENDBRANCH 53 54 BRANCH 53 59 ATOM 59 C LIG 1 -7.639 -2.910 -2.037 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 C LIG 1 -8.911 -2.407 -1.395 0.00 0.00 -0.045 A ATOM 61 C LIG 1 -9.531 -1.241 -1.863 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -10.703 -0.773 -1.266 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -11.263 -1.464 -0.194 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -10.653 -2.623 0.281 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -9.482 -3.094 -0.316 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 53 59 ENDBRANCH 50 53 ENDBRANCH 48 49 BRANCH 48 66 ATOM 66 C LIG 1 -6.963 0.371 0.966 0.00 0.00 +0.015 C ATOM 67 C LIG 1 -6.954 0.075 2.472 0.00 0.00 +0.010 C BRANCH 66 69 ATOM 68 C LIG 1 -8.902 2.041 1.123 0.00 0.00 +0.004 C ATOM 69 C LIG 1 -7.471 1.800 0.667 0.00 0.00 +0.002 C ENDBRANCH 66 69 ENDBRANCH 48 66 ENDBRANCH 44 48 ENDBRANCH 43 46 BRANCH 43 70 ATOM 70 C LIG 1 -2.437 2.383 2.735 0.00 0.00 -0.005 C ATOM 71 C LIG 1 -2.440 1.296 3.816 0.00 0.00 +0.008 C ATOM 72 C LIG 1 -3.667 3.283 2.905 0.00 0.00 +0.008 C ENDBRANCH 43 70 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 1 38 BRANCH 1 73 ATOM 73 C LIG 1 2.618 3.064 -0.996 0.00 0.00 +0.035 C BRANCH 73 74 ATOM 74 C LIG 1 2.699 4.583 -0.760 0.00 0.00 -0.015 C ATOM 75 C LIG 1 3.351 4.945 0.574 0.00 0.00 +0.007 C ATOM 76 C LIG 1 3.477 5.237 -1.907 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 1 73 TORSDOF 28