REMARK Name = BDB017537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.760 1.748 0.327 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.406 2.147 1.040 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.669 2.007 0.402 0.00 0.00 +0.026 A ATOM 4 C LIG 1 2.837 2.429 1.075 0.00 0.00 +0.012 A ATOM 5 C LIG 1 2.786 2.957 2.362 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.564 3.074 3.005 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.723 1.446 -0.891 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.570 1.118 -1.597 0.00 0.00 +0.048 A ATOM 9 C LIG 1 0.395 2.678 2.351 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.666 1.276 -0.989 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.100 1.807 0.854 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 -2.623 0.564 1.883 0.00 0.00 +0.076 S ATOM 13 O LIG 1 -1.900 0.661 3.130 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -4.074 0.649 1.917 0.00 0.00 -0.150 OA BRANCH 12 20 ATOM 15 C LIG 1 -1.221 -4.588 -1.136 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -1.566 -3.341 -0.377 0.00 0.00 -0.050 A ATOM 17 C LIG 1 -0.789 -2.926 0.705 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -1.083 -1.747 1.417 0.00 0.00 -0.023 A ATOM 19 C LIG 1 -0.191 -1.427 2.585 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -2.184 -0.954 1.004 0.00 0.00 +0.115 A ATOM 21 C LIG 1 -2.968 -1.358 -0.110 0.00 0.00 -0.023 A ATOM 22 C LIG 1 -4.166 -0.598 -0.623 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -2.643 -2.552 -0.779 0.00 0.00 +0.008 A ENDBRANCH 12 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 -2.729 3.142 0.979 0.00 0.00 +0.229 C BRANCH 24 25 ATOM 25 C LIG 1 -3.269 3.559 2.334 0.00 0.00 +0.255 C ATOM 26 N LIG 1 -4.593 3.231 2.554 0.00 0.00 -0.196 N ATOM 27 H LIG 1 -4.899 2.308 2.233 0.00 0.00 +0.182 HD ATOM 28 O LIG 1 -2.606 4.166 3.177 0.00 0.00 -0.272 OA BRANCH 26 29 ATOM 29 O LIG 1 -5.055 3.562 3.859 0.00 0.00 -0.295 OA ATOM 30 H LIG 1 -4.255 3.929 4.292 0.00 0.00 +0.241 HD ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 7 31 ATOM 31 O LIG 1 2.930 1.220 -1.512 0.00 0.00 -0.472 OA BRANCH 31 32 ATOM 32 C LIG 1 3.411 -0.108 -1.217 0.00 0.00 +0.311 C BRANCH 32 33 ATOM 33 C LIG 1 3.111 -1.038 -2.384 0.00 0.00 +0.004 A ATOM 34 C LIG 1 3.452 -0.685 -3.700 0.00 0.00 +0.008 A ATOM 35 C LIG 1 3.168 -1.545 -4.763 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.551 -2.771 -4.522 0.00 0.00 +0.000 A ATOM 37 C LIG 1 2.209 -3.135 -3.220 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.484 -2.274 -2.155 0.00 0.00 +0.008 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 4.915 -0.040 -0.932 0.00 0.00 +0.351 C ATOM 40 O LIG 1 5.644 0.939 -0.996 0.00 0.00 -0.246 OA BRANCH 39 41 ATOM 41 O LIG 1 5.435 -1.225 -0.527 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 6.390 -1.032 -0.411 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 11