REMARK Name = BDB014638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.412 -1.579 1.262 0.00 0.00 -0.481 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.794 -1.285 1.175 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -1.650 -1.781 1.813 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -1.759 -2.410 3.060 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -3.013 -2.588 3.647 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -4.156 -2.122 3.000 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -4.050 -1.466 1.767 0.00 0.00 +0.032 A BRANCH 2 8 ATOM 8 S LIG 1 -2.588 -0.477 -0.398 0.00 0.00 +0.064 S ATOM 9 O LIG 1 -1.973 -1.450 -1.283 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -1.981 0.814 -0.140 0.00 0.00 -0.153 OA BRANCH 8 15 ATOM 11 C LIG 1 -8.243 0.484 -1.802 0.00 0.00 +0.105 C ATOM 12 N LIG 1 -6.833 0.232 -2.111 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 -5.959 1.366 -1.675 0.00 0.00 +0.097 C ATOM 14 C LIG 1 -4.889 1.012 -0.612 0.00 0.00 +0.130 C ATOM 15 N LIG 1 -4.124 -0.188 -1.012 0.00 0.00 -0.174 NA ATOM 16 C LIG 1 -4.885 -1.296 -1.630 0.00 0.00 +0.125 C ATOM 17 C LIG 1 -6.405 -1.059 -1.542 0.00 0.00 +0.101 C BRANCH 13 18 ATOM 18 C LIG 1 -5.276 1.958 -2.929 0.00 0.00 +0.176 C BRANCH 18 19 ATOM 19 O LIG 1 -6.257 2.271 -3.916 0.00 0.00 -0.393 OA ATOM 20 H LIG 1 -6.806 1.462 -3.970 0.00 0.00 +0.209 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 8 15 ENDBRANCH 2 8 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 0.248 -2.806 0.934 0.00 0.00 +0.324 C BRANCH 21 22 ATOM 22 C LIG 1 1.619 -2.782 1.592 0.00 0.00 +0.251 C ATOM 23 N LIG 1 2.542 -1.994 0.934 0.00 0.00 -0.310 N ATOM 24 H LIG 1 2.201 -1.364 0.218 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 1.870 -3.399 2.625 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 3.870 -1.780 1.474 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 C LIG 1 3.943 -0.652 2.513 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 5.219 -0.680 3.172 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 5.248 -1.501 3.699 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 3.649 0.776 1.976 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 4.401 1.363 0.855 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 5.855 1.190 0.950 0.00 0.00 +0.120 C ATOM 33 C LIG 1 6.619 1.787 -0.218 0.00 0.00 -0.030 A ATOM 34 C LIG 1 5.971 2.123 -1.419 0.00 0.00 -0.042 A ATOM 35 C LIG 1 6.713 2.634 -2.495 0.00 0.00 +0.004 A ATOM 36 C LIG 1 8.094 2.788 -2.389 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.743 2.443 -1.206 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.474 1.994 -1.523 0.00 0.00 +0.051 C ATOM 39 C LIG 1 8.011 1.942 -0.126 0.00 0.00 +0.005 A ATOM 40 C LIG 1 3.892 1.035 -0.471 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12