REMARK Name = BDB020347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.502 -0.374 1.564 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.451 0.326 1.000 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.829 0.276 1.745 0.00 0.00 +0.179 C ATOM 4 C LIG 1 2.013 0.924 1.001 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.119 0.452 -0.381 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.318 0.305 -1.058 0.00 0.00 +0.408 C ATOM 7 O LIG 1 3.382 -0.087 -2.219 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 0.874 0.226 -1.104 0.00 0.00 +0.130 C ATOM 9 C LIG 1 -0.357 0.800 -0.383 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -1.267 -1.167 2.493 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.675 1.039 3.073 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.182 0.374 4.169 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.206 -0.638 4.113 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.171 2.159 3.140 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 1.001 0.936 5.488 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.761 0.097 6.463 0.00 0.00 +0.007 A ATOM 17 S LIG 1 3.386 0.480 6.852 0.00 0.00 -0.100 S ATOM 18 C LIG 1 3.511 -0.849 7.920 0.00 0.00 +0.045 A ATOM 19 C LIG 1 2.340 -1.569 7.990 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.328 -1.022 7.149 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 1 21 ATOM 21 C LIG 1 -3.000 -0.134 1.185 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -3.748 -1.418 1.213 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -3.474 -1.860 2.099 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.552 -2.410 0.162 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -4.540 -2.302 -1.002 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.978 -3.243 -2.070 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -2.521 -3.507 -1.689 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -2.211 -2.538 -0.552 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 29 ATOM 29 C LIG 1 -3.434 0.839 0.084 0.00 0.00 +0.028 C BRANCH 29 30 ATOM 30 C LIG 1 -4.900 1.282 0.241 0.00 0.00 +0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -5.348 2.280 -0.835 0.00 0.00 +0.017 C BRANCH 31 32 ATOM 32 C LIG 1 -5.530 1.681 -2.230 0.00 0.00 +0.105 C BRANCH 32 33 ATOM 33 N LIG 1 -6.691 0.788 -2.242 0.00 0.00 -0.195 NA ATOM 34 H LIG 1 -6.724 0.024 -1.567 0.00 0.00 +0.148 HD BRANCH 33 36 ATOM 35 C LIG 1 -6.197 -0.461 -4.576 0.00 0.00 +0.214 C ATOM 36 S LIG 1 -7.455 0.438 -3.691 0.00 0.00 +0.027 S ATOM 37 O LIG 1 -8.517 -0.489 -3.370 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 -7.704 1.679 -4.387 0.00 0.00 -0.158 OA ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 21 29 ENDBRANCH 1 21 BRANCH 6 39 ATOM 39 O LIG 1 4.414 0.641 -0.272 0.00 0.00 -0.410 OA BRANCH 39 40 ATOM 40 C LIG 1 5.627 0.591 -0.969 0.00 0.00 +0.152 A ATOM 41 C LIG 1 6.103 1.708 -1.669 0.00 0.00 +0.091 A ATOM 42 CL LIG 1 5.143 3.158 -1.680 0.00 0.00 -0.079 Cl ATOM 43 C LIG 1 7.354 1.649 -2.337 0.00 0.00 +0.004 A ATOM 44 C LIG 1 8.101 0.444 -2.258 0.00 0.00 -0.016 A ATOM 45 C LIG 1 9.344 0.346 -2.904 0.00 0.00 +0.008 A ATOM 46 C LIG 1 9.866 1.418 -3.627 0.00 0.00 +0.001 A ATOM 47 C LIG 1 9.150 2.605 -3.714 0.00 0.00 +0.001 A ATOM 48 C LIG 1 7.601 -0.651 -1.532 0.00 0.00 +0.012 A ATOM 49 C LIG 1 7.912 2.720 -3.078 0.00 0.00 +0.010 A ATOM 50 C LIG 1 6.372 -0.580 -0.882 0.00 0.00 +0.048 A ENDBRANCH 39 40 ENDBRANCH 6 39 TORSDOF 14