REMARK Name = BDB019374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.154 1.016 -0.397 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.396 0.537 0.196 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.151 1.376 0.992 0.00 0.00 +0.239 C ATOM 4 O LIG 1 1.757 2.527 1.214 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 1.601 -0.876 -0.082 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.366 -1.313 -0.878 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.151 -0.007 -1.485 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -2.047 1.848 0.285 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -2.021 2.348 -0.593 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.992 1.033 0.638 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.000 0.321 1.641 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -3.275 1.883 1.043 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -6.274 -0.492 -0.982 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -5.309 -1.102 -0.170 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -4.349 -0.331 0.490 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.337 1.064 0.355 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -5.298 1.673 -0.462 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -6.260 0.902 -1.120 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -9.488 -0.382 -0.684 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -8.675 -1.254 -1.573 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.290 -1.288 -1.669 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -6.823 -2.474 -2.824 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -8.472 -2.835 -3.101 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -9.343 -2.143 -2.403 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 0.672 -2.257 -1.893 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.327 -1.861 -2.494 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 3.394 0.797 1.718 0.00 0.00 +0.191 C BRANCH 27 28 ATOM 28 N LIG 1 4.305 0.027 0.861 0.00 0.00 -0.279 N ATOM 29 C LIG 1 4.860 0.509 -0.314 0.00 0.00 +0.248 C ATOM 30 O LIG 1 4.549 1.499 -0.946 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 5.913 -0.434 -0.703 0.00 0.00 +0.042 A ATOM 32 C LIG 1 6.010 -1.408 0.288 0.00 0.00 -0.018 A ATOM 33 C LIG 1 6.933 -2.432 0.172 0.00 0.00 +0.006 A ATOM 34 C LIG 1 7.751 -2.456 -0.964 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.642 -1.464 -1.958 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.711 -0.432 -1.831 0.00 0.00 +0.013 A ATOM 37 C LIG 1 5.038 -1.119 1.382 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 4.087 1.871 2.598 0.00 0.00 +0.141 C ATOM 39 C LIG 1 4.932 2.893 1.848 0.00 0.00 +0.040 C BRANCH 38 40 ATOM 40 O LIG 1 4.919 1.224 3.578 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 5.301 1.928 4.132 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 27 38 ENDBRANCH 3 27 TORSDOF 9