REMARK Name = BDB013266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.354 -1.534 -1.770 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.409 -0.888 -2.448 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.559 -0.477 -1.717 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.584 0.185 -2.446 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.490 0.422 -3.820 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.369 0.007 -4.517 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.615 -0.747 -0.310 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.552 -1.411 0.316 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.341 -0.639 -3.837 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -1.431 -1.806 -0.405 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.772 -0.400 0.430 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.519 0.055 -0.067 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -4.918 -0.342 1.789 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -6.196 -0.183 2.252 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -6.205 0.168 3.203 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -4.004 -0.346 2.610 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.459 -0.442 1.679 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.590 0.063 2.335 0.00 0.00 +0.163 A ATOM 19 C LIG 1 -9.861 -0.068 1.763 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.022 -0.798 0.584 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -8.925 -1.405 -0.050 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.648 -1.211 0.524 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -9.078 -2.264 -1.321 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.524 -2.331 -1.862 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -8.635 -3.711 -1.018 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.197 -1.690 -2.452 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 18 27 ATOM 27 O LIG 1 -8.451 0.766 3.513 0.00 0.00 -0.491 OA ATOM 28 C LIG 1 -8.560 -0.132 4.627 0.00 0.00 +0.277 C ENDBRANCH 18 27 BRANCH 19 29 ATOM 29 N LIG 1 -10.984 0.585 2.368 0.00 0.00 -0.217 N ATOM 30 H LIG 1 -10.860 0.810 3.357 0.00 0.00 +0.173 HD BRANCH 29 31 ATOM 31 S LIG 1 -11.665 1.904 1.558 0.00 0.00 +0.040 S ATOM 32 O LIG 1 -12.689 2.420 2.441 0.00 0.00 -0.155 OA ATOM 33 O LIG 1 -11.967 1.535 0.193 0.00 0.00 -0.155 OA ATOM 34 C LIG 1 -10.327 3.083 1.547 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 -0.266 -1.979 -2.499 0.00 0.00 -0.455 OA BRANCH 35 40 ATOM 36 C LIG 1 2.606 0.020 -1.362 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.531 -0.952 -1.195 0.00 0.00 -0.240 NA ATOM 38 C LIG 1 3.184 -2.227 -1.477 0.00 0.00 +0.116 A ATOM 39 C LIG 1 1.932 -2.603 -1.913 0.00 0.00 +0.066 A ATOM 40 C LIG 1 0.978 -1.606 -2.044 0.00 0.00 +0.133 A ATOM 41 C LIG 1 1.313 -0.278 -1.784 0.00 0.00 +0.090 A BRANCH 36 42 ATOM 42 N LIG 1 2.921 1.378 -1.113 0.00 0.00 -0.299 N ATOM 43 H LIG 1 2.628 1.938 -1.908 0.00 0.00 +0.154 HD BRANCH 42 48 ATOM 44 C LIG 1 5.881 1.761 1.161 0.00 0.00 +0.134 A ATOM 45 C LIG 1 6.358 3.003 0.720 0.00 0.00 +0.078 A ATOM 46 C LIG 1 5.683 3.715 -0.277 0.00 0.00 +0.018 A ATOM 47 C LIG 1 4.550 3.165 -0.878 0.00 0.00 +0.024 A ATOM 48 C LIG 1 4.089 1.895 -0.505 0.00 0.00 +0.036 A ATOM 49 C LIG 1 4.749 1.221 0.536 0.00 0.00 +0.069 A BRANCH 45 50 ATOM 50 C LIG 1 7.548 3.647 1.312 0.00 0.00 +0.248 C ATOM 51 N LIG 1 8.791 3.109 1.090 0.00 0.00 -0.309 N ATOM 52 H LIG 1 9.520 3.530 1.658 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 7.420 4.702 1.929 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 9.120 1.843 0.452 0.00 0.00 +0.132 C BRANCH 54 55 ATOM 55 C LIG 1 10.555 1.846 -0.077 0.00 0.00 +0.178 C BRANCH 55 56 ATOM 56 O LIG 1 11.455 1.967 1.027 0.00 0.00 -0.376 OA BRANCH 56 57 ATOM 57 C LIG 1 12.828 2.100 0.645 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 C LIG 1 13.448 0.794 0.138 0.00 0.00 +0.188 C BRANCH 58 59 ATOM 59 O LIG 1 13.444 -0.179 1.186 0.00 0.00 -0.375 OA BRANCH 59 60 ATOM 60 C LIG 1 13.985 -1.432 0.751 0.00 0.00 +0.187 C BRANCH 60 61 ATOM 61 C LIG 1 13.926 -2.401 1.927 0.00 0.00 +0.184 C BRANCH 61 62 ATOM 62 O LIG 1 14.713 -1.895 3.005 0.00 0.00 -0.393 OA ATOM 63 H LIG 1 14.428 -0.966 3.111 0.00 0.00 +0.209 HD ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 44 65 ATOM 64 C LIG 1 6.030 -0.049 2.711 0.00 0.00 +0.277 C ATOM 65 O LIG 1 6.557 1.165 2.192 0.00 0.00 -0.494 OA ENDBRANCH 44 65 ENDBRANCH 42 48 ENDBRANCH 36 42 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 21