REMARK Name = BDB053559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.981 -0.012 0.436 0.00 0.00 +0.125 A ATOM 2 C LIG 1 1.009 0.936 0.087 0.00 0.00 -0.005 A ATOM 3 C LIG 1 1.422 2.179 -0.401 0.00 0.00 +0.009 A ATOM 4 C LIG 1 2.782 2.479 -0.537 0.00 0.00 +0.024 A ATOM 5 C LIG 1 3.776 1.550 -0.201 0.00 0.00 +0.048 A ATOM 6 C LIG 1 3.341 0.300 0.281 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 5.169 1.856 -0.346 0.00 0.00 -0.202 N ATOM 8 C LIG 1 6.210 1.026 0.029 0.00 0.00 +0.258 C ATOM 9 O LIG 1 6.235 -0.079 0.544 0.00 0.00 -0.269 OA ATOM 10 C LIG 1 7.454 1.716 -0.292 0.00 0.00 +0.050 A ATOM 11 C LIG 1 7.128 2.934 -0.842 0.00 0.00 +0.050 A ATOM 12 C LIG 1 8.094 3.833 -1.254 0.00 0.00 +0.014 A ATOM 13 C LIG 1 9.431 3.459 -1.091 0.00 0.00 +0.001 A ATOM 14 C LIG 1 9.766 2.211 -0.528 0.00 0.00 +0.001 A ATOM 15 C LIG 1 8.768 1.321 -0.119 0.00 0.00 +0.014 A ATOM 16 C LIG 1 5.672 3.029 -0.878 0.00 0.00 +0.258 C ATOM 17 O LIG 1 5.132 4.023 -1.331 0.00 0.00 -0.269 OA ENDBRANCH 5 7 BRANCH 1 18 ATOM 18 O LIG 1 1.500 -1.214 0.885 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 2.393 -2.131 1.517 0.00 0.00 +0.229 C BRANCH 19 21 ATOM 20 C LIG 1 3.870 -4.138 1.145 0.00 0.00 +0.007 C ATOM 21 C LIG 1 2.934 -3.132 0.499 0.00 0.00 +0.038 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 2 22 ATOM 22 C LIG 1 -0.470 0.638 0.203 0.00 0.00 +0.043 C BRANCH 22 23 ATOM 23 C LIG 1 -0.982 -0.168 -0.995 0.00 0.00 +0.040 C BRANCH 23 24 ATOM 24 C LIG 1 -2.459 -0.457 -0.879 0.00 0.00 -0.047 A ATOM 25 C LIG 1 -2.906 -1.569 -0.156 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -4.272 -1.829 -0.030 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -5.215 -0.980 -0.623 0.00 0.00 -0.047 A ATOM 28 C LIG 1 -4.767 0.136 -1.338 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -3.401 0.396 -1.464 0.00 0.00 +0.004 A BRANCH 27 30 ATOM 30 C LIG 1 -6.695 -1.252 -0.470 0.00 0.00 +0.049 C BRANCH 30 31 ATOM 31 C LIG 1 -7.256 -0.740 0.867 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 -7.379 0.768 0.863 0.00 0.00 +0.308 C ATOM 33 O LIG 1 -7.621 1.488 -0.092 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -7.232 1.298 2.094 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -7.327 2.263 1.949 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -8.611 -1.372 1.228 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -9.699 -1.207 0.174 0.00 0.00 +0.004 C ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 12