REMARK Name = BDB044715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.207 -0.688 0.007 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.113 -1.266 0.617 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.141 -2.276 0.709 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.517 0.492 0.160 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.762 -0.516 1.511 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 1.607 -1.455 2.407 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 2.794 -2.234 1.800 0.00 0.00 -0.009 C ATOM 8 C LIG 1 2.377 -3.212 0.691 0.00 0.00 +0.003 C ATOM 9 C LIG 1 3.553 -4.045 0.183 0.00 0.00 +0.000 C ATOM 10 C LIG 1 4.258 -4.783 1.313 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.695 -3.821 2.410 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.521 -2.994 2.929 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 1.530 0.655 0.807 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 2.483 1.241 1.698 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 3.177 0.579 1.873 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 2.198 0.296 -0.537 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 2.830 1.455 -1.355 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 4.261 1.735 -0.885 0.00 0.00 +0.216 C ATOM 19 N LIG 1 4.382 2.415 0.299 0.00 0.00 -0.314 N ATOM 20 H LIG 1 3.556 2.489 0.893 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.232 1.342 -1.527 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 5.677 2.692 0.894 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 6.328 1.432 1.498 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 7.562 1.715 2.258 0.00 0.00 -0.301 NA ATOM 25 C LIG 1 8.042 0.504 2.947 0.00 0.00 +0.084 C ATOM 26 C LIG 1 8.867 -0.268 1.926 0.00 0.00 +0.017 C ATOM 27 C LIG 1 9.276 0.765 0.884 0.00 0.00 +0.017 C ATOM 28 C LIG 1 8.692 2.079 1.383 0.00 0.00 +0.084 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 29 ATOM 29 C LIG 1 1.970 2.736 -1.502 0.00 0.00 -0.005 C ATOM 30 C LIG 1 0.621 2.432 -2.169 0.00 0.00 +0.008 C ATOM 31 C LIG 1 2.686 3.807 -2.341 0.00 0.00 +0.008 C ENDBRANCH 17 29 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.989 -1.636 -0.934 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 N LIG 1 -3.272 -1.012 -1.305 0.00 0.00 -0.295 NA ATOM 34 H LIG 1 -3.139 0.001 -1.277 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.420 -1.412 -0.456 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 C LIG 1 -5.736 -0.897 -1.112 0.00 0.00 +0.233 C ATOM 37 N LIG 1 -6.080 0.453 -1.086 0.00 0.00 -0.300 N ATOM 38 C LIG 1 -7.343 0.840 -1.721 0.00 0.00 +0.110 C ATOM 39 C LIG 1 -7.982 2.040 -1.037 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -7.059 3.265 -1.041 0.00 0.00 +0.124 C ATOM 41 C LIG 1 -5.580 2.878 -1.114 0.00 0.00 +0.050 C ATOM 42 C LIG 1 -5.326 1.534 -0.443 0.00 0.00 +0.110 C ATOM 43 O LIG 1 -6.481 -1.724 -1.653 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 O LIG 1 -7.256 4.001 0.175 0.00 0.00 -0.351 OA BRANCH 44 45 ATOM 45 C LIG 1 -8.384 4.870 0.128 0.00 0.00 +0.322 C BRANCH 45 46 ATOM 46 O LIG 1 -8.102 6.008 -0.677 0.00 0.00 -0.357 OA ATOM 47 C LIG 1 -9.212 6.891 -0.728 0.00 0.00 +0.196 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 35 36 BRANCH 35 48 ATOM 48 C LIG 1 -4.394 -1.086 1.057 0.00 0.00 +0.063 C BRANCH 48 49 ATOM 49 C LIG 1 -3.660 -2.072 1.946 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -2.727 -1.604 2.882 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -2.050 -2.491 3.720 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.306 -3.857 3.643 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.254 -4.334 2.740 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -3.935 -3.446 1.905 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 35 48 ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 55 ATOM 55 C LIG 1 -1.138 -1.852 -2.200 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 -1.778 -2.815 -3.205 0.00 0.00 +0.002 C BRANCH 56 58 ATOM 57 C LIG 1 -0.426 -2.000 -5.215 0.00 0.00 +0.004 C ATOM 58 C LIG 1 -0.842 -3.186 -4.359 0.00 0.00 -0.003 C ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 24