REMARK Name = BDB004335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.223 2.131 -0.633 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.497 1.615 -1.893 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.987 1.955 -1.829 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -1.649 1.176 -0.683 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.055 1.716 -0.324 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -3.515 0.355 -0.324 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -2.415 -0.095 -1.131 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -0.715 0.931 0.519 0.00 0.00 +0.010 C ATOM 9 C LIG 1 0.333 2.037 0.626 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.859 -0.065 -0.425 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.193 -1.293 -1.008 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.528 -1.696 -1.130 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.569 -0.881 -0.665 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.233 0.332 -0.047 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.897 0.730 0.071 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.018 -1.335 -0.819 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.569 -2.070 0.431 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.053 -2.380 0.189 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.867 -1.241 -0.100 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.344 -0.348 -0.994 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.259 0.575 -1.509 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.836 1.517 -2.438 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.516 1.548 -2.862 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.603 0.631 -2.339 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.996 -0.311 -1.369 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.293 -1.428 1.790 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.049 -0.367 2.309 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.744 0.189 3.555 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.675 -0.301 4.299 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.910 -1.350 3.800 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.216 -1.907 2.557 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.699 2.428 -2.971 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -13.575 2.289 -2.577 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.616 1.478 -0.472 0.00 0.00 +0.088 C BRANCH 34 44 ATOM 35 C LIG 1 9.414 -0.669 1.067 0.00 0.00 +0.129 A ATOM 36 N LIG 1 8.532 -0.923 2.058 0.00 0.00 -0.207 NA ATOM 37 C LIG 1 7.221 -0.786 1.760 0.00 0.00 +0.237 A ATOM 38 O LIG 1 6.395 -1.060 2.827 0.00 0.00 -0.473 OA ATOM 39 C LIG 1 5.103 -0.467 2.676 0.00 0.00 +0.254 C ATOM 40 C LIG 1 4.483 -0.826 1.323 0.00 0.00 +0.125 C ATOM 41 N LIG 1 5.340 -0.311 0.236 0.00 0.00 -0.317 N ATOM 42 C LIG 1 4.832 -0.538 -1.128 0.00 0.00 +0.121 C ATOM 43 C LIG 1 3.299 -0.765 -1.141 0.00 0.00 +0.103 C ATOM 44 N LIG 1 2.536 0.038 -0.162 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 3.039 -0.252 1.209 0.00 0.00 +0.110 C ATOM 46 C LIG 1 6.713 -0.434 0.488 0.00 0.00 +0.093 A ATOM 47 C LIG 1 7.671 -0.172 -0.496 0.00 0.00 +0.031 A ATOM 48 C LIG 1 9.031 -0.296 -0.215 0.00 0.00 +0.035 A BRANCH 35 51 ATOM 49 N LIG 1 11.742 0.026 0.732 0.00 0.00 -0.299 N ATOM 50 H LIG 1 11.333 0.893 0.391 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 10.869 -0.809 1.420 0.00 0.00 +0.263 C ATOM 52 O LIG 1 11.255 -1.598 2.275 0.00 0.00 -0.269 OA BRANCH 49 59 ATOM 53 O LIG 1 15.286 -0.070 -2.384 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.799 -0.074 -1.257 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.714 1.082 -0.526 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.021 1.900 -1.038 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.729 1.330 0.393 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.246 2.458 0.499 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 13.144 0.120 1.134 0.00 0.00 +0.160 C ATOM 60 C LIG 1 13.963 -1.139 0.844 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.175 -1.308 -0.652 0.00 0.00 +0.098 C ENDBRANCH 49 59 ENDBRANCH 35 51 ENDBRANCH 34 44 ENDBRANCH 1 34 TORSDOF 8