REMARK Name = BDB043311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.858 -1.972 0.006 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.329 -2.057 0.180 0.00 0.00 +0.218 C ATOM 3 N LIG 1 2.150 -1.398 0.388 0.00 0.00 -0.303 N ATOM 4 H LIG 1 2.161 -0.409 0.626 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.413 -3.220 -0.190 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 6 C LIG 1 5.608 -0.957 -0.538 0.00 0.00 +0.014 C ATOM 7 C LIG 1 4.689 0.148 -0.072 0.00 0.00 +0.091 C ATOM 8 C LIG 1 4.539 -1.264 0.485 0.00 0.00 +0.091 C BRANCH 7 9 ATOM 9 C LIG 1 5.142 1.206 0.866 0.00 0.00 +0.220 C ATOM 10 N LIG 1 6.034 2.142 0.381 0.00 0.00 -0.297 N ATOM 11 C LIG 1 6.515 2.205 -1.000 0.00 0.00 +0.136 C ATOM 12 C LIG 1 7.022 3.609 -1.343 0.00 0.00 +0.179 C ATOM 13 O LIG 1 8.074 4.060 -0.481 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 7.979 3.573 0.866 0.00 0.00 +0.179 C ATOM 15 C LIG 1 6.564 3.163 1.283 0.00 0.00 +0.136 C ATOM 16 O LIG 1 4.705 1.206 2.010 0.00 0.00 -0.275 OA ENDBRANCH 7 9 BRANCH 6 18 ATOM 17 C LIG 1 6.195 -2.785 -2.139 0.00 0.00 +0.004 C ATOM 18 C LIG 1 5.525 -1.431 -1.959 0.00 0.00 +0.002 C ENDBRANCH 6 18 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.127 -0.792 -0.174 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.467 -1.091 -0.225 0.00 0.00 -0.308 N ATOM 21 H LIG 1 -1.767 -1.859 0.375 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.278 0.363 -0.341 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.501 -0.068 -0.467 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 C LIG 1 -2.796 0.726 0.857 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 O LIG 1 -1.659 1.532 1.216 0.00 0.00 -0.387 OA ATOM 26 H LIG 1 -0.903 1.283 0.640 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.047 1.645 0.812 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 -5.230 0.843 0.812 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -5.983 1.425 0.612 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -4.103 2.612 2.015 0.00 0.00 +0.037 C BRANCH 30 31 ATOM 31 C LIG 1 -5.348 3.522 2.080 0.00 0.00 -0.015 C ATOM 32 C LIG 1 -5.489 4.406 0.839 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -5.280 4.401 3.334 0.00 0.00 +0.007 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 34 ATOM 34 C LIG 1 -3.735 -0.725 -1.121 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -3.438 -1.452 -2.461 0.00 0.00 -0.009 C ATOM 36 C LIG 1 -4.638 -1.344 -3.422 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -5.828 -2.189 -2.977 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -5.437 -3.653 -2.807 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.243 -3.818 -1.872 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -3.066 -2.939 -2.292 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 0.405 -3.083 0.957 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 -0.087 -2.584 2.275 0.00 0.00 +0.051 A ATOM 43 N LIG 1 -1.456 -2.408 2.431 0.00 0.00 -0.252 NA ATOM 44 C LIG 1 -1.702 -1.963 3.645 0.00 0.00 +0.156 A ATOM 45 S LIG 1 -0.338 -1.726 4.655 0.00 0.00 -0.084 S ATOM 46 C LIG 1 0.676 -2.262 3.382 0.00 0.00 +0.070 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 16