REMARK Name = BDB019392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.092 0.997 -0.447 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.506 1.285 -0.204 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.258 0.389 0.529 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.722 -0.598 1.048 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.954 2.358 -1.084 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.034 2.208 -2.295 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.304 1.863 -1.652 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.032 0.797 0.747 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.170 -0.019 0.164 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.773 1.362 0.774 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.413 2.146 1.650 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.921 0.955 1.874 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.929 -0.225 0.739 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.068 -1.137 1.366 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.776 -0.757 1.741 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.321 0.547 1.501 0.00 0.00 -0.030 A ATOM 17 C LIG 1 5.176 1.457 0.865 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.467 1.075 0.492 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.304 -0.071 -2.188 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.904 -0.541 -0.909 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.281 -0.615 0.332 0.00 0.00 +0.042 A ATOM 22 S LIG 1 9.386 -1.254 1.487 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.582 -1.364 0.269 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.226 -0.966 -0.930 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -1.431 1.119 -3.133 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.370 0.896 -2.945 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.794 0.596 0.613 0.00 0.00 +0.168 C BRANCH 27 28 ATOM 28 N LIG 1 -4.419 -0.537 -0.092 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -4.423 -0.584 -1.487 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -4.111 0.295 -2.272 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -4.812 -1.942 -1.874 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -4.919 -2.706 -0.716 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.265 -4.043 -0.792 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -5.500 -4.592 -2.058 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.387 -3.807 -3.220 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.034 -2.460 -3.136 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.589 -1.870 0.477 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -4.306 0.936 2.053 0.00 0.00 -0.011 C ATOM 39 C LIG 1 -3.716 2.309 2.466 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -5.843 1.082 2.042 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -3.910 -0.072 3.146 0.00 0.00 +0.013 C ENDBRANCH 27 38 ENDBRANCH 3 27 TORSDOF 8