REMARK Name = BDB004308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.314 0.578 0.319 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.245 -0.951 0.243 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -1.206 -1.450 0.211 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -2.129 -0.498 -0.575 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.408 -1.184 -1.122 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -4.079 -0.730 0.064 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.127 0.320 0.290 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.365 0.328 -1.608 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.335 1.229 -0.919 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.472 -0.671 0.275 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -6.024 0.224 1.197 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.407 0.286 1.404 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -8.283 -0.551 0.697 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.727 -1.464 -0.210 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.343 -1.524 -0.412 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.790 -0.423 0.925 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.524 0.523 -0.061 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.782 -0.222 -1.373 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.636 -1.359 -1.193 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.362 -2.140 -0.102 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.032 -3.365 -0.062 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -11.831 -4.224 1.012 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -10.974 -3.878 2.049 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.313 -2.650 2.016 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.505 -1.764 0.942 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.894 1.898 -0.213 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.280 2.929 0.661 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.712 4.200 0.562 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.747 4.460 -0.406 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.348 3.448 -1.275 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.916 2.176 -1.181 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -12.464 -5.430 1.087 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -13.030 -5.529 0.304 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.714 1.154 0.651 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.378 -0.259 0.402 0.00 0.00 -0.281 N ATOM 36 C LIG 1 11.024 -0.891 -0.781 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.732 -1.508 -1.551 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.587 -0.665 -0.967 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.751 -1.132 -1.959 0.00 0.00 +0.015 A ATOM 40 C LIG 1 7.401 -0.763 -1.895 0.00 0.00 +0.027 A ATOM 41 C LIG 1 6.895 0.059 -0.861 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.552 0.389 -0.769 0.00 0.00 -0.318 N ATOM 43 C LIG 1 5.138 1.220 0.375 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.886 2.050 -0.004 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.704 1.260 -0.433 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.114 -0.049 -0.984 0.00 0.00 +0.103 C ATOM 47 C LIG 1 6.286 2.148 0.782 0.00 0.00 +0.252 C ATOM 48 O LIG 1 7.462 1.401 1.123 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.501 -0.077 -1.677 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.817 0.548 0.103 0.00 0.00 +0.147 A ATOM 51 C LIG 1 9.143 0.162 0.055 0.00 0.00 +0.025 A ATOM 52 C LIG 1 10.278 0.530 0.944 0.00 0.00 +0.148 C BRANCH 35 59 ATOM 53 O LIG 1 16.866 0.209 0.594 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.646 0.071 0.614 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.823 0.968 -0.019 0.00 0.00 -0.255 N ATOM 56 H LIG 1 15.284 1.713 -0.524 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.450 1.042 0.036 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.861 2.003 -0.457 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.751 -0.057 0.852 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.589 -1.334 0.856 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.974 -1.027 1.405 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7