REMARK Name = BDB000375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.289 -2.198 -1.716 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.186 -1.311 -2.880 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.761 -1.365 -3.260 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.295 -0.341 -2.580 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.681 -2.086 -1.048 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 2.936 -2.468 -1.893 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 2.827 -3.881 -2.552 0.00 0.00 -0.014 C ATOM 8 C LIG 1 2.541 -4.978 -1.516 0.00 0.00 +0.007 C ATOM 9 C LIG 1 4.098 -4.272 -3.319 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 3.342 -1.379 -2.925 0.00 0.00 +0.039 C BRANCH 10 15 ATOM 11 C LIG 1 4.476 1.608 -0.810 0.00 0.00 +0.162 A ATOM 12 C LIG 1 3.720 2.652 -1.374 0.00 0.00 +0.162 A ATOM 13 C LIG 1 2.878 2.380 -2.455 0.00 0.00 +0.049 A ATOM 14 C LIG 1 2.769 1.080 -2.958 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.486 0.027 -2.380 0.00 0.00 -0.043 A ATOM 16 C LIG 1 4.352 0.307 -1.313 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 O LIG 1 3.890 3.894 -0.812 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 3.111 4.961 -1.332 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 5.282 1.944 0.249 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 6.376 1.073 0.536 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 7.308 1.785 1.516 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 6.680 1.931 2.900 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 7.662 0.238 4.246 0.00 0.00 +0.193 C ATOM 24 O LIG 1 6.509 0.660 3.530 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.882 -1.951 -0.710 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -0.950 -3.010 0.253 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.165 -2.951 0.825 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -0.821 -0.603 0.033 0.00 0.00 +0.045 C BRANCH 28 29 ATOM 29 C LIG 1 -2.145 -0.277 0.753 0.00 0.00 +0.074 C ATOM 30 C LIG 1 -1.956 0.916 1.692 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -3.250 0.046 -0.251 0.00 0.00 +0.216 C ATOM 32 N LIG 1 -4.514 0.023 0.287 0.00 0.00 -0.314 N ATOM 33 H LIG 1 -4.636 -0.030 1.292 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -3.032 0.316 -1.428 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 -5.676 0.423 -0.480 0.00 0.00 +0.119 C BRANCH 35 36 ATOM 36 C LIG 1 -6.981 0.077 0.259 0.00 0.00 +0.103 C BRANCH 36 37 ATOM 37 N LIG 1 -6.983 0.492 1.679 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 -8.052 -0.160 2.458 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -9.463 0.281 2.116 0.00 0.00 +0.181 C ATOM 40 S LIG 1 -9.635 2.030 2.355 0.00 0.00 -0.029 S ATOM 41 O LIG 1 -10.831 2.456 1.651 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 -9.470 2.318 3.767 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 -8.235 2.680 1.482 0.00 0.00 +0.181 C ATOM 44 C LIG 1 -6.968 1.949 1.892 0.00 0.00 +0.107 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 20