REMARK Name = BDB007639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.241 0.706 -1.373 0.00 0.00 -0.033 A ATOM 2 C LIG 1 1.160 0.739 -0.477 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.052 -0.096 -0.664 0.00 0.00 +0.037 A ATOM 4 C LIG 1 0.005 -0.951 -1.771 0.00 0.00 +0.013 A ATOM 5 C LIG 1 1.074 -0.988 -2.668 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.186 -0.167 -2.469 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.065 -0.016 0.313 0.00 0.00 +0.244 C ATOM 8 N LIG 1 -1.732 -1.192 0.577 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -1.522 -2.028 0.048 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -1.351 1.052 0.843 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -2.958 -1.204 1.356 0.00 0.00 +0.137 C BRANCH 11 12 ATOM 12 C LIG 1 -4.176 -0.880 0.482 0.00 0.00 +0.145 C BRANCH 12 13 ATOM 13 O LIG 1 -4.375 -1.950 -0.461 0.00 0.00 -0.389 OA ATOM 14 H LIG 1 -5.316 -1.865 -0.722 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 -5.450 -0.734 1.340 0.00 0.00 +0.117 C BRANCH 15 16 ATOM 16 N LIG 1 -6.665 -0.640 0.496 0.00 0.00 -0.295 NA ATOM 17 C LIG 1 -7.864 -0.894 1.327 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -9.170 -0.675 0.595 0.00 0.00 -0.030 A ATOM 19 C LIG 1 -9.226 0.129 -0.556 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -10.453 0.343 -1.199 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -11.622 -0.218 -0.688 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -11.575 -0.999 0.465 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.958 0.706 -1.131 0.00 0.00 +0.051 C ATOM 24 C LIG 1 -10.356 -1.225 1.105 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -6.793 0.689 -0.131 0.00 0.00 +0.089 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 3.437 1.611 -1.162 0.00 0.00 +0.119 C BRANCH 26 30 ATOM 27 N LIG 1 7.096 1.093 -0.389 0.00 0.00 -0.290 NA ATOM 28 C LIG 1 6.392 2.392 -0.424 0.00 0.00 +0.100 C ATOM 29 C LIG 1 5.089 2.450 0.410 0.00 0.00 +0.100 C ATOM 30 N LIG 1 4.122 1.373 0.121 0.00 0.00 -0.296 NA ATOM 31 C LIG 1 4.819 0.070 0.160 0.00 0.00 +0.100 C ATOM 32 C LIG 1 6.127 0.009 -0.668 0.00 0.00 +0.100 C BRANCH 27 33 ATOM 33 C LIG 1 7.782 0.906 0.909 0.00 0.00 +0.205 C BRANCH 33 34 ATOM 34 C LIG 1 8.720 -0.295 0.885 0.00 0.00 +0.321 C ATOM 35 O LIG 1 8.442 -1.391 1.359 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 9.890 0.018 0.259 0.00 0.00 -0.464 OA BRANCH 36 38 ATOM 37 C LIG 1 11.709 -1.129 1.370 0.00 0.00 +0.048 C ATOM 38 C LIG 1 10.837 -1.051 0.132 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 12