REMARK Name = BDB019464 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.154 0.009 -0.020 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.033 1.373 0.169 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.723 2.024 0.073 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -1.017 3.531 0.021 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -2.540 3.636 -0.056 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -3.046 2.341 0.575 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -1.148 -0.675 -0.234 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.072 1.665 1.343 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.075 0.741 1.124 0.00 0.00 -0.307 N ATOM 10 H LIG 1 0.998 0.183 0.274 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.222 2.099 2.458 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 1.789 0.126 2.229 0.00 0.00 +0.100 C ATOM 13 C LIG 1 1.014 -1.081 2.767 0.00 0.00 +0.033 C BRANCH 12 14 ATOM 14 C LIG 1 3.205 -0.200 1.785 0.00 0.00 -0.027 A ATOM 15 C LIG 1 3.513 -1.323 1.001 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.830 -1.572 0.594 0.00 0.00 +0.009 A ATOM 17 C LIG 1 5.866 -0.701 0.956 0.00 0.00 -0.010 A ATOM 18 C LIG 1 5.561 0.429 1.723 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.246 0.681 2.127 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 7.240 -0.958 0.526 0.00 0.00 +0.042 A ATOM 21 C LIG 1 7.800 -0.990 -0.746 0.00 0.00 +0.053 A ATOM 22 C LIG 1 7.102 -0.742 -2.036 0.00 0.00 +0.067 C ATOM 23 N LIG 1 9.163 -1.263 -0.784 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 9.616 -1.409 0.443 0.00 0.00 +0.156 A ATOM 25 S LIG 1 8.459 -1.272 1.699 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -2.944 3.712 -1.426 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -2.856 2.822 -1.823 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.569 -0.600 0.033 0.00 0.00 +0.146 C BRANCH 28 33 ATOM 29 C LIG 1 -6.817 1.016 -3.586 0.00 0.00 +0.069 C ATOM 30 C LIG 1 -5.670 0.536 -2.782 0.00 0.00 +0.081 A ATOM 31 N LIG 1 -4.470 0.368 -3.354 0.00 0.00 -0.083 NA ATOM 32 O LIG 1 -3.633 -0.081 -2.352 0.00 0.00 -0.359 OA ATOM 33 C LIG 1 -4.329 -0.174 -1.183 0.00 0.00 +0.150 A ATOM 34 C LIG 1 -5.635 0.202 -1.409 0.00 0.00 +0.071 A ENDBRANCH 28 33 BRANCH 28 35 ATOM 35 C LIG 1 -3.554 -2.141 0.237 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -3.160 -2.956 -1.003 0.00 0.00 +0.008 C ATOM 37 C LIG 1 -4.908 -2.636 0.770 0.00 0.00 +0.008 C ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 8