REMARK Name = BDB008298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.840 -0.992 -2.110 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -3.353 0.340 -2.472 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.836 0.323 -2.680 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -1.079 -0.160 -1.405 0.00 0.00 -0.026 C ATOM 5 C LIG 1 0.359 -0.614 -1.805 0.00 0.00 +0.007 C ATOM 6 C LIG 1 1.400 0.490 -1.618 0.00 0.00 +0.005 C ATOM 7 C LIG 1 1.517 0.923 -0.141 0.00 0.00 +0.003 C ATOM 8 C LIG 1 0.156 0.848 0.585 0.00 0.00 +0.005 C ATOM 9 C LIG 1 -1.007 1.017 -0.385 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -1.844 -1.359 -0.754 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -2.857 -1.992 -1.708 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -7.508 -0.976 -0.191 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -6.607 -2.007 -0.071 0.00 0.00 +0.121 A ATOM 14 N LIG 1 -5.414 -2.042 -0.696 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -5.079 -1.001 -1.479 0.00 0.00 +0.218 A ATOM 16 N LIG 1 -5.910 0.039 -1.673 0.00 0.00 -0.222 NA ATOM 17 C LIG 1 -7.098 0.031 -1.034 0.00 0.00 +0.121 A BRANCH 12 21 ATOM 18 C LIG 1 -10.952 -0.513 2.786 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -10.408 0.526 1.789 0.00 0.00 +0.059 C ATOM 20 N LIG 1 -8.995 0.289 1.350 0.00 0.00 -0.284 NA ATOM 21 C LIG 1 -8.823 -0.962 0.544 0.00 0.00 +0.137 C ATOM 22 C LIG 1 -9.972 -1.131 -0.413 0.00 0.00 +0.042 A ATOM 23 N LIG 1 -10.046 -2.051 -1.426 0.00 0.00 -0.356 N ATOM 24 H LIG 1 -9.320 -2.705 -1.686 0.00 0.00 +0.166 HD ATOM 25 C LIG 1 -11.261 -1.945 -2.070 0.00 0.00 +0.047 A ATOM 26 C LIG 1 -11.976 -0.919 -1.448 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -13.263 -0.604 -1.925 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -13.790 -1.324 -3.003 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -13.052 -2.340 -3.607 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -11.773 -2.671 -3.152 0.00 0.00 +0.026 A ATOM 31 C LIG 1 -11.151 -0.416 -0.410 0.00 0.00 -0.016 A ATOM 32 C LIG 1 -11.376 0.673 0.574 0.00 0.00 +0.056 C BRANCH 20 33 ATOM 33 C LIG 1 -8.015 0.355 2.464 0.00 0.00 +0.125 C BRANCH 33 34 ATOM 34 C LIG 1 -7.912 1.694 3.244 0.00 0.00 +0.119 C ATOM 35 F LIG 1 -9.043 1.865 3.992 0.00 0.00 -0.241 F ATOM 36 C LIG 1 -6.746 1.633 4.231 0.00 0.00 +0.048 C ATOM 37 C LIG 1 -7.759 2.902 2.324 0.00 0.00 +0.048 C ENDBRANCH 33 34 ENDBRANCH 20 33 ENDBRANCH 12 21 ENDBRANCH 1 15 BRANCH 7 38 ATOM 38 C LIG 1 2.558 0.095 0.651 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 N LIG 1 3.928 0.173 0.117 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 4.565 1.478 0.420 0.00 0.00 +0.110 C ATOM 41 C LIG 1 6.028 1.563 -0.086 0.00 0.00 +0.125 C ATOM 42 N LIG 1 6.839 0.448 0.466 0.00 0.00 -0.318 N ATOM 43 C LIG 1 8.217 0.629 0.225 0.00 0.00 +0.073 A ATOM 44 C LIG 1 8.740 1.924 -0.093 0.00 0.00 +0.142 A ATOM 45 O LIG 1 7.958 3.053 -0.223 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 10.100 2.146 -0.329 0.00 0.00 +0.061 A ATOM 47 C LIG 1 10.942 1.063 -0.217 0.00 0.00 +0.045 A ATOM 48 C LIG 1 12.398 0.998 -0.377 0.00 0.00 +0.248 C ATOM 49 N LIG 1 12.758 -0.335 -0.231 0.00 0.00 -0.282 N ATOM 50 C LIG 1 11.633 -1.154 0.199 0.00 0.00 +0.144 C ATOM 51 O LIG 1 13.118 1.957 -0.573 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 10.485 -0.206 0.117 0.00 0.00 -0.016 A ATOM 53 C LIG 1 9.136 -0.433 0.348 0.00 0.00 +0.032 A ATOM 54 C LIG 1 6.235 -0.876 0.236 0.00 0.00 +0.121 C ATOM 55 C LIG 1 6.656 2.889 0.344 0.00 0.00 +0.252 C ATOM 56 C LIG 1 4.761 -0.900 0.708 0.00 0.00 +0.103 C BRANCH 49 57 ATOM 57 C LIG 1 14.133 -0.803 -0.086 0.00 0.00 +0.163 C ATOM 58 C LIG 1 14.687 -0.482 1.312 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.990 -0.439 2.324 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 16.055 -0.363 1.406 0.00 0.00 -0.255 N ATOM 61 H LIG 1 16.419 -0.189 2.332 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 16.988 -0.576 0.422 0.00 0.00 +0.219 C ATOM 63 O LIG 1 18.188 -0.592 0.681 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 16.460 -0.885 -0.959 0.00 0.00 +0.098 C ATOM 65 C LIG 1 15.078 -0.286 -1.170 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 7