REMARK Name = BDB004313 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.527 -1.814 -0.151 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.124 -0.448 -0.739 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.756 0.367 0.212 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -2.008 -0.436 0.569 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.088 -0.468 -0.545 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -4.055 -0.238 0.488 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.083 0.344 1.371 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.646 -1.786 1.207 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.735 -2.588 0.279 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.398 0.154 0.336 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.042 0.077 -0.903 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.387 0.435 -1.045 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.141 0.853 0.060 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.496 0.931 1.303 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.145 0.589 1.436 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.633 1.180 -0.037 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.578 -0.050 0.001 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.620 -0.707 -1.382 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.110 0.177 -2.400 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.655 1.467 -2.348 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -10.942 2.246 -3.471 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.539 3.577 -3.506 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.867 4.146 -2.432 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.577 3.369 -1.310 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.968 2.019 -1.258 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.326 -1.012 1.153 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -11.030 -0.844 2.357 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -10.814 -1.702 3.437 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.892 -2.739 3.331 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.178 -2.912 2.148 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.396 -2.059 1.065 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -10.780 4.360 -4.594 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.039 3.783 -5.331 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.552 -1.724 1.007 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.402 0.573 -0.617 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.687 1.762 -0.679 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.103 2.868 -0.967 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.300 1.440 -0.329 0.00 0.00 +0.045 A ATOM 39 C LIG 1 9.235 0.087 -0.013 0.00 0.00 -0.016 A ATOM 40 C LIG 1 8.028 -0.496 0.347 0.00 0.00 +0.032 A ATOM 41 C LIG 1 6.859 0.289 0.385 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.606 -0.269 0.730 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.486 0.643 0.374 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.161 0.130 0.986 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.846 -1.237 0.505 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.957 -2.133 0.900 0.00 0.00 +0.103 C ATOM 47 C LIG 1 4.810 2.046 0.883 0.00 0.00 +0.252 C ATOM 48 O LIG 1 5.940 2.582 0.187 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 5.332 -1.672 0.353 0.00 0.00 +0.121 C ATOM 50 C LIG 1 6.990 1.690 0.119 0.00 0.00 +0.142 A ATOM 51 C LIG 1 8.204 2.268 -0.261 0.00 0.00 +0.061 A ATOM 52 C LIG 1 10.593 -0.526 -0.107 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 16.591 -0.894 0.298 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.532 -0.377 -0.042 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.829 0.428 0.819 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.217 0.470 1.753 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.471 0.640 0.760 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.833 0.859 1.788 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.859 0.555 -0.648 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.419 -0.680 -1.348 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.936 -0.578 -1.417 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7