REMARK Name = BDB044517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.292 -3.047 -0.895 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.147 -2.778 -1.022 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.021 -3.197 -1.935 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.003 -2.381 -0.366 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.976 -1.598 0.584 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.468 -2.174 -0.741 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.374 -2.368 -1.980 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.184 -1.294 -3.079 0.00 0.00 -0.015 C ATOM 9 C LIG 1 -0.780 -1.259 -3.683 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -3.213 -1.515 -4.195 0.00 0.00 +0.007 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 11 ATOM 11 C LIG 1 -2.059 -2.803 0.567 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 O LIG 1 -1.332 -2.417 1.742 0.00 0.00 -0.389 OA ATOM 13 H LIG 1 -0.513 -1.956 1.456 0.00 0.00 +0.210 HD ENDBRANCH 11 12 BRANCH 11 14 ATOM 14 C LIG 1 -3.546 -2.583 0.866 0.00 0.00 +0.129 C BRANCH 14 17 ATOM 15 N LIG 1 -5.428 -1.084 0.776 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -5.944 -1.817 1.255 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -4.064 -1.179 0.627 0.00 0.00 +0.216 C ATOM 18 O LIG 1 -3.375 -0.230 0.275 0.00 0.00 -0.276 OA BRANCH 15 19 ATOM 19 C LIG 1 -6.156 0.150 0.503 0.00 0.00 +0.156 C ATOM 20 C LIG 1 -6.284 0.377 -1.002 0.00 0.00 +0.038 C BRANCH 19 23 ATOM 21 N LIG 1 -8.362 1.130 0.987 0.00 0.00 -0.308 N ATOM 22 H LIG 1 -7.981 1.988 0.600 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -7.548 0.033 1.158 0.00 0.00 +0.233 C ATOM 24 O LIG 1 -7.896 -0.969 1.783 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -9.707 1.232 1.567 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 -9.580 1.939 2.936 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 -10.832 2.083 3.826 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -11.652 3.336 3.518 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -11.713 0.836 3.850 0.00 0.00 +0.007 C ENDBRANCH 26 27 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -10.633 1.946 0.553 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 O LIG 1 -10.114 3.260 0.301 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -10.796 3.898 0.594 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -10.695 1.186 -0.777 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 -11.888 1.615 -1.595 0.00 0.00 +0.309 C ATOM 35 O LIG 1 -12.860 2.224 -1.168 0.00 0.00 -0.251 OA BRANCH 34 37 ATOM 36 C LIG 1 -12.834 1.508 -3.737 0.00 0.00 +0.280 C ATOM 37 O LIG 1 -11.743 1.175 -2.877 0.00 0.00 -0.468 OA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 30 ENDBRANCH 21 25 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 38 ATOM 38 N LIG 1 3.448 -2.241 -0.523 0.00 0.00 -0.302 N ATOM 39 H LIG 1 3.797 -2.384 0.425 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.727 -1.068 -1.180 0.00 0.00 +0.233 C ATOM 41 O LIG 1 3.134 -0.709 -2.198 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 4.807 -0.209 -0.513 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 5.388 0.697 -1.546 0.00 0.00 -0.182 NA ATOM 44 H LIG 1 4.664 1.062 -2.178 0.00 0.00 +0.148 HD BRANCH 43 45 ATOM 45 S LIG 1 6.659 0.084 -2.459 0.00 0.00 +0.032 S ATOM 46 O LIG 1 6.497 -1.347 -2.569 0.00 0.00 -0.158 OA ATOM 47 O LIG 1 6.750 0.931 -3.627 0.00 0.00 -0.158 OA BRANCH 45 48 ATOM 48 C LIG 1 8.059 0.425 -1.405 0.00 0.00 +0.203 C BRANCH 48 49 ATOM 49 C LIG 1 9.339 0.135 -2.168 0.00 0.00 +0.131 C BRANCH 49 50 ATOM 50 N LIG 1 10.539 0.123 -1.350 0.00 0.00 -0.280 N ATOM 51 H LIG 1 11.297 -0.491 -1.619 0.00 0.00 +0.152 HD ATOM 52 C LIG 1 10.953 1.198 -0.619 0.00 0.00 +0.401 C ATOM 53 O LIG 1 10.268 2.169 -0.340 0.00 0.00 -0.226 OA BRANCH 52 54 ATOM 54 O LIG 1 12.246 1.010 -0.268 0.00 0.00 -0.446 OA BRANCH 54 55 ATOM 55 C LIG 1 12.846 2.093 0.453 0.00 0.00 +0.269 C BRANCH 55 56 ATOM 56 C LIG 1 13.443 3.090 -0.509 0.00 0.00 -0.010 A ATOM 57 C LIG 1 14.602 2.775 -1.235 0.00 0.00 +0.007 A ATOM 58 C LIG 1 15.136 3.690 -2.143 0.00 0.00 +0.000 A ATOM 59 C LIG 1 14.520 4.925 -2.337 0.00 0.00 +0.000 A ATOM 60 C LIG 1 13.366 5.246 -1.623 0.00 0.00 +0.000 A ATOM 61 C LIG 1 12.829 4.333 -0.715 0.00 0.00 +0.007 A ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 42 43 BRANCH 42 62 ATOM 62 C LIG 1 4.164 0.632 0.603 0.00 0.00 +0.065 C BRANCH 62 63 ATOM 63 C LIG 1 4.874 0.443 1.925 0.00 0.00 -0.045 A ATOM 64 C LIG 1 4.306 -0.356 2.926 0.00 0.00 +0.004 A ATOM 65 C LIG 1 4.967 -0.535 4.143 0.00 0.00 +0.000 A ATOM 66 C LIG 1 6.198 0.077 4.368 0.00 0.00 +0.000 A ATOM 67 C LIG 1 6.773 0.868 3.375 0.00 0.00 +0.000 A ATOM 68 C LIG 1 6.115 1.050 2.158 0.00 0.00 +0.004 A ENDBRANCH 62 63 ENDBRANCH 42 62 ENDBRANCH 40 42 ENDBRANCH 1 38 BRANCH 1 69 ATOM 69 C LIG 1 2.391 -4.484 -0.365 0.00 0.00 +0.088 C BRANCH 69 70 ATOM 70 C LIG 1 2.520 -4.546 1.122 0.00 0.00 +0.061 A ATOM 71 N LIG 1 3.653 -4.067 1.741 0.00 0.00 -0.241 NA ATOM 72 C LIG 1 3.449 -4.241 3.026 0.00 0.00 +0.196 A ATOM 73 N LIG 1 2.229 -4.803 3.267 0.00 0.00 -0.351 N ATOM 74 H LIG 1 1.846 -5.028 4.176 0.00 0.00 +0.166 HD ATOM 75 C LIG 1 1.620 -5.002 2.059 0.00 0.00 +0.107 A ENDBRANCH 69 70 ENDBRANCH 1 69 TORSDOF 32