REMARK Name = BDB019014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.338 -2.158 -2.224 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -1.682 -0.956 -2.375 0.00 0.00 -0.312 N ATOM 3 H LIG 1 -2.269 -0.139 -2.511 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.771 -3.201 -1.908 0.00 0.00 -0.272 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.284 -0.791 -2.045 0.00 0.00 +0.106 C BRANCH 5 6 ATOM 6 C LIG 1 -0.104 -0.396 -0.584 0.00 0.00 +0.047 C BRANCH 6 7 ATOM 7 C LIG 1 1.371 -0.253 -0.219 0.00 0.00 +0.161 C BRANCH 7 8 ATOM 8 O LIG 1 1.505 0.210 1.125 0.00 0.00 -0.377 OA BRANCH 8 9 ATOM 9 C LIG 1 1.465 1.639 1.250 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 C LIG 1 2.879 2.229 1.229 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 O LIG 1 3.471 2.095 2.527 0.00 0.00 -0.375 OA BRANCH 11 12 ATOM 12 C LIG 1 4.811 2.581 2.573 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 C LIG 1 5.816 1.442 2.387 0.00 0.00 +0.188 C BRANCH 13 14 ATOM 14 O LIG 1 7.162 1.927 2.367 0.00 0.00 -0.377 OA BRANCH 14 15 ATOM 15 C LIG 1 7.571 2.327 1.057 0.00 0.00 +0.161 C BRANCH 15 16 ATOM 16 C LIG 1 8.921 3.028 1.174 0.00 0.00 +0.047 C BRANCH 16 17 ATOM 17 C LIG 1 9.396 3.627 -0.145 0.00 0.00 +0.106 C BRANCH 17 18 ATOM 18 N LIG 1 9.919 2.636 -1.062 0.00 0.00 -0.312 N ATOM 19 H LIG 1 10.905 2.404 -1.027 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 9.142 1.942 -1.964 0.00 0.00 +0.251 C ATOM 21 O LIG 1 7.930 2.100 -2.081 0.00 0.00 -0.272 OA BRANCH 20 22 ATOM 22 C LIG 1 9.927 0.960 -2.839 0.00 0.00 +0.324 C BRANCH 22 23 ATOM 23 O LIG 1 11.175 0.561 -2.280 0.00 0.00 -0.482 OA BRANCH 23 24 ATOM 24 C LIG 1 11.202 -0.443 -1.362 0.00 0.00 +0.134 A ATOM 25 C LIG 1 12.446 -0.810 -0.874 0.00 0.00 +0.091 A ATOM 26 C LIG 1 13.785 -0.278 -1.145 0.00 0.00 +0.258 C ATOM 27 N LIG 1 14.668 -1.021 -0.409 0.00 0.00 -0.222 N ATOM 28 C LIG 1 14.021 -1.943 0.364 0.00 0.00 +0.255 C ATOM 29 O LIG 1 14.483 -2.706 1.192 0.00 0.00 -0.270 OA ATOM 30 O LIG 1 14.038 0.660 -1.878 0.00 0.00 -0.269 OA ATOM 31 C LIG 1 12.598 -1.823 0.058 0.00 0.00 +0.053 A ATOM 32 C LIG 1 11.522 -2.523 0.570 0.00 0.00 +0.014 A ATOM 33 C LIG 1 10.256 -2.162 0.105 0.00 0.00 +0.004 A ATOM 34 C LIG 1 10.095 -1.134 -0.852 0.00 0.00 +0.046 A BRANCH 27 35 ATOM 35 C LIG 1 16.108 -0.807 -0.360 0.00 0.00 +0.171 C ATOM 36 C LIG 1 16.697 -0.917 -1.767 0.00 0.00 +0.240 C ATOM 37 O LIG 1 16.522 -1.903 -2.483 0.00 0.00 -0.273 OA ATOM 38 N LIG 1 17.404 0.164 -2.230 0.00 0.00 -0.255 N ATOM 39 H LIG 1 17.770 0.070 -3.168 0.00 0.00 +0.158 HD ATOM 40 C LIG 1 17.330 1.455 -1.776 0.00 0.00 +0.219 C ATOM 41 O LIG 1 17.802 2.379 -2.433 0.00 0.00 -0.275 OA ATOM 42 C LIG 1 16.600 1.692 -0.479 0.00 0.00 +0.098 C ATOM 43 C LIG 1 16.551 0.448 0.389 0.00 0.00 +0.041 C ENDBRANCH 27 35 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 44 ATOM 44 C LIG 1 -3.847 -2.097 -2.474 0.00 0.00 +0.324 C BRANCH 44 45 ATOM 45 O LIG 1 -4.267 -0.769 -2.808 0.00 0.00 -0.483 OA BRANCH 45 49 ATOM 46 C LIG 1 -8.414 -0.590 -2.922 0.00 0.00 +0.129 A ATOM 47 C LIG 1 -7.676 -0.627 -4.109 0.00 0.00 +0.050 A ATOM 48 C LIG 1 -6.281 -0.667 -4.067 0.00 0.00 +0.049 A ATOM 49 C LIG 1 -5.632 -0.699 -2.836 0.00 0.00 +0.121 A ATOM 50 C LIG 1 -6.356 -0.632 -1.647 0.00 0.00 +0.049 A ATOM 51 C LIG 1 -7.750 -0.593 -1.690 0.00 0.00 +0.050 A BRANCH 46 52 ATOM 52 O LIG 1 -9.785 -0.630 -3.066 0.00 0.00 -0.454 OA BRANCH 52 54 ATOM 53 C LIG 1 -11.646 -0.831 -1.560 0.00 0.00 +0.092 A ATOM 54 C LIG 1 -10.572 -0.064 -2.086 0.00 0.00 +0.153 A ATOM 55 C LIG 1 -10.388 1.277 -1.713 0.00 0.00 +0.076 A ATOM 56 C LIG 1 -11.256 1.789 -0.773 0.00 0.00 +0.073 A ATOM 57 N LIG 1 -11.304 3.058 -0.183 0.00 0.00 -0.295 N ATOM 58 C LIG 1 -12.375 3.099 0.737 0.00 0.00 +0.330 A ATOM 59 N LIG 1 -12.980 1.823 0.689 0.00 0.00 -0.295 N ATOM 60 C LIG 1 -14.101 1.403 1.483 0.00 0.00 +0.154 C ATOM 61 O LIG 1 -12.713 4.044 1.434 0.00 0.00 -0.246 OA ATOM 62 C LIG 1 -10.418 4.147 -0.474 0.00 0.00 +0.154 C ATOM 63 C LIG 1 -12.297 1.027 -0.238 0.00 0.00 +0.072 A ATOM 64 C LIG 1 -12.526 -0.277 -0.623 0.00 0.00 +0.056 A BRANCH 53 65 ATOM 65 N LIG 1 -11.840 -2.191 -1.946 0.00 0.00 -0.213 N ATOM 66 H LIG 1 -12.768 -2.485 -2.249 0.00 0.00 +0.174 HD BRANCH 65 67 ATOM 67 S LIG 1 -10.981 -3.421 -1.172 0.00 0.00 +0.073 S ATOM 68 O LIG 1 -11.550 -4.666 -1.646 0.00 0.00 -0.150 OA ATOM 69 O LIG 1 -9.559 -3.164 -1.249 0.00 0.00 -0.150 OA BRANCH 67 73 ATOM 70 C LIG 1 -12.163 -2.986 3.222 0.00 0.00 +0.162 A ATOM 71 C LIG 1 -11.074 -2.250 2.710 0.00 0.00 +0.163 A ATOM 72 C LIG 1 -10.706 -2.402 1.370 0.00 0.00 +0.078 A ATOM 73 C LIG 1 -11.454 -3.238 0.536 0.00 0.00 +0.112 A ATOM 74 C LIG 1 -12.537 -3.965 1.034 0.00 0.00 +0.032 A ATOM 75 C LIG 1 -12.889 -3.836 2.378 0.00 0.00 +0.051 A BRANCH 70 77 ATOM 76 C LIG 1 -13.201 -3.817 5.197 0.00 0.00 +0.277 C ATOM 77 O LIG 1 -12.467 -2.787 4.545 0.00 0.00 -0.491 OA ENDBRANCH 70 77 BRANCH 71 78 ATOM 78 O LIG 1 -10.424 -1.437 3.600 0.00 0.00 -0.491 OA ATOM 79 C LIG 1 -9.454 -0.534 3.085 0.00 0.00 +0.277 C ENDBRANCH 71 78 ENDBRANCH 67 73 ENDBRANCH 65 67 ENDBRANCH 53 65 ENDBRANCH 52 54 ENDBRANCH 46 52 ENDBRANCH 45 49 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 28