REMARK Name = BDB000497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.219 1.094 -1.319 0.00 0.00 -0.005 A ATOM 2 C LIG 1 2.156 1.020 -0.401 0.00 0.00 +0.124 A ATOM 3 C LIG 1 2.433 0.740 0.936 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.753 0.540 1.362 0.00 0.00 +0.014 A ATOM 5 C LIG 1 4.832 0.611 0.470 0.00 0.00 +0.008 A ATOM 6 C LIG 1 4.542 0.891 -0.873 0.00 0.00 +0.017 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 6.199 0.386 0.987 0.00 0.00 +0.109 A ATOM 8 S LIG 1 7.591 0.457 -0.022 0.00 0.00 -0.060 S ATOM 9 C LIG 1 8.606 0.104 1.311 0.00 0.00 +0.119 A ATOM 10 C LIG 1 7.831 -0.048 2.448 0.00 0.00 +0.060 A ATOM 11 C LIG 1 8.307 -0.360 3.823 0.00 0.00 +0.067 C ATOM 12 N LIG 1 6.468 0.114 2.251 0.00 0.00 -0.243 NA BRANCH 9 13 ATOM 13 C LIG 1 10.039 -0.003 1.197 0.00 0.00 +0.345 C ATOM 14 O LIG 1 10.836 -0.250 2.091 0.00 0.00 -0.244 OA BRANCH 13 15 ATOM 15 O LIG 1 10.495 0.202 -0.059 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 11.464 0.097 0.030 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 17 ATOM 17 C LIG 1 2.976 1.380 -2.787 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 18 C LIG 1 3.522 -0.933 -3.716 0.00 0.00 +0.004 C ATOM 19 C LIG 1 2.480 0.168 -3.582 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 2 20 ATOM 20 O LIG 1 0.907 1.224 -0.920 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.221 1.290 -0.048 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 -0.816 -0.096 0.204 0.00 0.00 +0.082 C BRANCH 22 23 ATOM 23 C LIG 1 -1.325 -0.756 -1.079 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 O LIG 1 -2.359 0.016 -1.691 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.655 -0.178 -1.300 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -4.092 -1.024 -0.279 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -5.453 -1.096 -0.015 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -6.137 -1.909 1.040 0.00 0.00 +0.036 C ATOM 29 C LIG 1 -7.587 -1.886 0.536 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -7.777 -0.556 -0.231 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -6.377 -0.329 -0.733 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -5.958 0.516 -1.745 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -4.590 0.584 -2.023 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 C LIG 1 -8.238 0.595 0.659 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -9.700 0.458 0.987 0.00 0.00 +0.305 C ATOM 36 O LIG 1 -10.126 -0.085 1.996 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -10.516 0.970 0.040 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -10.051 1.378 -0.714 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 14