REMARK Name = BDB019336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.416 3.631 -0.235 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.754 2.359 0.427 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.906 1.185 -0.287 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.751 1.175 -1.513 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.241 2.599 1.783 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.690 4.060 1.764 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.693 4.713 0.823 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.319 2.859 -1.788 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.594 2.180 -2.024 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.061 3.658 -0.693 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.931 4.326 -0.137 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.667 2.522 -2.177 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 3.809 -1.149 -0.194 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.184 -1.185 -1.446 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.828 -0.000 -2.096 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.100 1.242 -1.507 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.721 1.275 -0.250 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.079 0.090 0.398 0.00 0.00 +0.009 A BRANCH 13 20 ATOM 19 C LIG 1 5.107 -3.361 0.156 0.00 0.00 +0.056 A ATOM 20 C LIG 1 4.165 -2.393 0.481 0.00 0.00 +0.042 A ATOM 21 S LIG 1 3.331 -2.856 1.912 0.00 0.00 -0.075 S ATOM 22 C LIG 1 4.260 -4.289 1.974 0.00 0.00 +0.156 A ATOM 23 N LIG 1 5.152 -4.446 1.023 0.00 0.00 -0.252 NA BRANCH 19 25 ATOM 24 C LIG 1 5.615 -4.249 -2.133 0.00 0.00 +0.010 C ATOM 25 C LIG 1 6.065 -3.349 -0.993 0.00 0.00 +0.053 C ENDBRANCH 19 25 ENDBRANCH 13 20 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 26 ATOM 26 O LIG 1 -3.005 4.162 1.217 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -3.273 5.095 1.278 0.00 0.00 +0.210 HD ENDBRANCH 6 26 BRANCH 3 28 ATOM 28 C LIG 1 -1.336 -0.086 0.490 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -2.789 -0.145 0.662 0.00 0.00 -0.281 N ATOM 30 C LIG 1 -3.409 -0.621 1.804 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -2.894 -1.055 2.816 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 -4.853 -0.495 1.584 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -5.054 0.083 0.332 0.00 0.00 -0.018 A ATOM 34 C LIG 1 -6.337 0.320 -0.130 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -7.411 -0.040 0.694 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.192 -0.623 1.956 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.895 -0.858 2.416 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -3.741 0.374 -0.315 0.00 0.00 +0.144 C ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 -0.725 -1.373 -0.135 0.00 0.00 +0.012 C ATOM 40 C LIG 1 -1.451 -1.899 -1.375 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -0.614 -2.502 0.897 0.00 0.00 +0.009 C ENDBRANCH 28 39 ENDBRANCH 3 28 TORSDOF 9