REMARK Name = BDB013275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.823 0.190 0.424 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -1.074 -0.279 -0.882 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -2.420 -0.477 -1.299 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.614 -0.968 -2.620 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.550 -1.238 -3.486 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.249 -1.025 -3.066 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.483 -0.167 -0.382 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.178 0.309 0.900 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.016 -0.549 -1.779 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.859 0.501 1.298 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.832 -0.355 -0.788 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.975 -0.661 -1.733 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -5.994 0.028 -0.132 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.101 -0.412 -0.842 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -6.946 -1.156 -1.508 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -6.044 0.666 0.910 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -8.467 -0.145 -0.584 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -9.414 -0.840 -1.351 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -10.783 -0.705 -1.097 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -11.212 0.227 -0.153 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -10.294 0.985 0.603 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -8.919 0.770 0.373 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -10.812 2.002 1.639 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -11.716 1.288 2.669 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -11.628 3.096 0.918 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.694 2.715 2.435 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -8.988 -1.715 -2.331 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -8.899 -1.023 -3.584 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -11.712 -1.509 -1.837 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -11.293 -2.031 -2.608 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -12.804 -2.488 -1.005 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -13.400 -3.342 -2.011 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -13.625 -1.679 -0.131 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -11.734 -3.505 -0.005 0.00 0.00 +0.218 C ENDBRANCH 29 31 ENDBRANCH 19 29 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 35 ATOM 35 O LIG 1 0.461 0.435 0.858 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 3.293 -1.339 2.251 0.00 0.00 +0.126 A ATOM 37 N LIG 1 2.777 -2.511 2.670 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 1.457 -2.722 2.468 0.00 0.00 +0.116 A ATOM 39 C LIG 1 0.609 -1.808 1.869 0.00 0.00 +0.066 A ATOM 40 C LIG 1 1.151 -0.596 1.461 0.00 0.00 +0.133 A ATOM 41 C LIG 1 2.508 -0.354 1.665 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 4.667 -1.147 2.474 0.00 0.00 -0.299 N ATOM 43 H LIG 1 4.995 -2.016 2.894 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 7.838 0.353 1.221 0.00 0.00 +0.134 A ATOM 45 C LIG 1 7.637 0.318 -0.175 0.00 0.00 +0.078 A ATOM 46 C LIG 1 6.436 -0.212 -0.677 0.00 0.00 +0.018 A ATOM 47 C LIG 1 5.443 -0.690 0.179 0.00 0.00 +0.024 A ATOM 48 C LIG 1 5.618 -0.638 1.562 0.00 0.00 +0.036 A ATOM 49 C LIG 1 6.828 -0.138 2.067 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 8.620 0.801 -1.204 0.00 0.00 +0.248 C ATOM 51 N LIG 1 9.785 1.378 -0.753 0.00 0.00 -0.307 N ATOM 52 H LIG 1 9.870 1.541 0.244 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 8.372 0.681 -2.401 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 10.752 1.992 -1.649 0.00 0.00 +0.084 C ATOM 55 C LIG 1 10.280 3.404 -2.015 0.00 0.00 +0.029 C BRANCH 54 56 ATOM 56 C LIG 1 12.167 2.061 -1.020 0.00 0.00 +0.106 C BRANCH 56 57 ATOM 57 N LIG 1 12.922 0.829 -0.779 0.00 0.00 -0.296 NA ATOM 58 C LIG 1 13.196 0.004 -1.962 0.00 0.00 +0.112 C ATOM 59 C LIG 1 12.247 -1.188 -2.157 0.00 0.00 +0.175 C ATOM 60 O LIG 1 12.194 -1.993 -0.973 0.00 0.00 -0.377 OA ATOM 61 C LIG 1 11.679 -1.216 0.112 0.00 0.00 +0.175 C ATOM 62 C LIG 1 12.543 0.027 0.388 0.00 0.00 +0.112 C ENDBRANCH 56 57 ENDBRANCH 54 56 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 64 ATOM 63 C LIG 1 9.220 0.925 3.096 0.00 0.00 +0.277 C ATOM 64 O LIG 1 9.024 0.866 1.687 0.00 0.00 -0.494 OA ENDBRANCH 44 64 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 15