REMARK Name = BDB033130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.671 -0.588 -2.733 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -2.789 -1.622 -2.402 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -2.859 -2.829 -3.011 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -3.782 -2.979 -3.975 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -4.645 -2.047 -4.394 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -4.578 -0.867 -3.743 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.798 -1.462 -1.403 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.062 -0.281 -1.069 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.108 -1.176 -0.609 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.422 -0.927 -1.358 0.00 0.00 +0.025 C ATOM 11 C LIG 1 2.084 0.343 -0.818 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.320 0.312 0.631 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 1.070 0.043 1.363 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.341 -1.226 0.906 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -0.706 -2.361 -1.164 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.415 -0.586 1.056 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 4.834 -0.214 0.530 0.00 0.00 +0.132 C ATOM 18 O LIG 1 5.157 1.112 0.981 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 6.543 1.419 0.879 0.00 0.00 +0.180 C ATOM 20 C LIG 1 7.370 0.588 1.879 0.00 0.00 +0.102 C ATOM 21 C LIG 1 6.662 -0.733 2.212 0.00 0.00 +0.025 C ATOM 22 C LIG 1 5.879 -1.243 1.007 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 8.701 0.319 1.288 0.00 0.00 -0.190 NA ATOM 24 H LIG 1 8.748 -0.302 0.479 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.040 0.169 2.289 0.00 0.00 +0.027 S ATOM 26 O LIG 1 11.048 -0.496 1.495 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.606 -0.358 3.563 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 10.530 1.869 2.494 0.00 0.00 +0.214 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.550 0.613 -2.079 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.739 1.405 -1.378 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.575 1.521 -2.150 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.370 2.657 -2.937 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -5.350 3.650 -2.985 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -6.517 3.506 -2.238 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -7.453 4.462 -2.290 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.728 2.391 -1.438 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.477 0.070 0.702 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -6.018 0.200 -0.584 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -6.749 -0.631 -1.123 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.716 -1.214 1.397 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -4.562 -2.188 1.143 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -5.997 -1.066 2.895 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -5.261 2.168 2.028 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.545 1.041 1.298 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 10