REMARK Name = BDB014669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.412 0.442 -0.398 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -1.015 0.693 -0.256 0.00 0.00 +0.126 A ATOM 3 C LIG 1 -0.053 -0.117 -0.864 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.456 -1.161 -1.676 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.815 -1.426 -1.835 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.803 -0.684 -1.166 0.00 0.00 +0.055 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -5.794 0.783 -0.057 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 -4.718 1.770 -0.337 0.00 0.00 +0.093 C ATOM 9 C LIG 1 -3.352 1.439 0.307 0.00 0.00 +0.039 C ATOM 10 C LIG 1 -3.510 1.128 1.802 0.00 0.00 +0.011 C ATOM 11 C LIG 1 -4.630 0.135 2.053 0.00 0.00 +0.016 C ATOM 12 C LIG 1 -5.936 0.586 1.401 0.00 0.00 +0.085 C BRANCH 7 14 ATOM 13 C LIG 1 -8.276 0.315 -0.311 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -7.085 1.217 -0.681 0.00 0.00 +0.050 C ATOM 15 C LIG 1 -6.993 1.249 -2.217 0.00 0.00 +0.024 C ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 6 16 ATOM 16 N LIG 1 -4.184 -1.009 -1.367 0.00 0.00 -0.220 N ATOM 17 H LIG 1 -4.884 -0.433 -0.875 0.00 0.00 +0.173 HD BRANCH 16 18 ATOM 18 S LIG 1 -4.783 -2.556 -1.616 0.00 0.00 +0.040 S ATOM 19 O LIG 1 -6.227 -2.446 -1.614 0.00 0.00 -0.155 OA ATOM 20 O LIG 1 -4.105 -3.193 -2.724 0.00 0.00 -0.155 OA ATOM 21 C LIG 1 -4.323 -3.398 -0.116 0.00 0.00 +0.218 C ENDBRANCH 16 18 ENDBRANCH 6 16 BRANCH 2 22 ATOM 22 O LIG 1 -0.631 1.721 0.575 0.00 0.00 -0.482 OA BRANCH 22 23 ATOM 23 C LIG 1 0.383 2.582 0.052 0.00 0.00 +0.324 C BRANCH 23 24 ATOM 24 C LIG 1 1.724 2.440 0.776 0.00 0.00 +0.251 C ATOM 25 N LIG 1 1.736 1.494 1.779 0.00 0.00 -0.310 N ATOM 26 H LIG 1 0.823 1.156 2.071 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 2.704 3.112 0.469 0.00 0.00 -0.272 OA BRANCH 25 28 ATOM 28 C LIG 1 2.836 1.361 2.717 0.00 0.00 +0.136 C BRANCH 28 29 ATOM 29 C LIG 1 4.204 1.015 2.109 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 5.126 0.764 3.183 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 5.857 0.261 2.765 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 4.153 -0.241 1.211 0.00 0.00 +0.117 C BRANCH 32 33 ATOM 33 N LIG 1 5.510 -0.687 0.808 0.00 0.00 -0.295 NA ATOM 34 C LIG 1 6.108 0.250 -0.171 0.00 0.00 +0.120 C ATOM 35 C LIG 1 7.401 -0.248 -0.786 0.00 0.00 -0.030 A ATOM 36 C LIG 1 7.738 -1.612 -0.760 0.00 0.00 -0.042 A ATOM 37 C LIG 1 8.926 -2.048 -1.362 0.00 0.00 +0.004 A ATOM 38 C LIG 1 9.762 -1.140 -2.011 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.421 0.209 -2.057 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.854 -2.589 -0.031 0.00 0.00 +0.051 C ATOM 41 C LIG 1 8.246 0.654 -1.451 0.00 0.00 +0.005 A ATOM 42 C LIG 1 5.444 -2.033 0.210 0.00 0.00 +0.089 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 12