REMARK Name = BDB019461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.000 -1.402 0.369 0.00 0.00 +0.227 C ATOM 2 N LIG 1 -2.040 -0.591 -0.186 0.00 0.00 -0.287 N ATOM 3 C LIG 1 -0.768 -1.173 -0.618 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.178 -0.145 -1.579 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.686 1.178 -1.012 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -2.100 0.819 -0.545 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.786 -2.621 0.450 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.191 -1.378 0.573 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.198 -2.289 0.327 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.273 -2.714 -0.587 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.116 -0.727 1.614 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.286 -2.492 1.254 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 3.496 -1.704 0.820 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.607 -0.347 1.151 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.708 0.400 0.724 0.00 0.00 +0.009 A ATOM 16 C LIG 1 5.717 -0.194 -0.044 0.00 0.00 -0.010 A ATOM 17 C LIG 1 5.601 -1.549 -0.381 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.500 -2.297 0.044 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 6.857 0.600 -0.501 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.897 1.745 -1.286 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.740 2.450 -1.901 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.167 2.260 -1.508 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 9.059 1.512 -0.902 0.00 0.00 +0.156 A ATOM 24 S LIG 1 8.455 0.164 -0.039 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -0.674 2.173 -2.021 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.050 2.985 -1.636 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -4.314 -0.859 0.951 0.00 0.00 +0.146 C BRANCH 27 32 ATOM 28 C LIG 1 -6.857 1.631 -2.725 0.00 0.00 +0.069 C ATOM 29 C LIG 1 -6.099 1.208 -1.527 0.00 0.00 +0.081 A ATOM 30 N LIG 1 -5.730 2.110 -0.610 0.00 0.00 -0.083 NA ATOM 31 O LIG 1 -5.066 1.399 0.370 0.00 0.00 -0.359 OA ATOM 32 C LIG 1 -5.008 0.085 0.025 0.00 0.00 +0.150 A ATOM 33 C LIG 1 -5.668 -0.088 -1.171 0.00 0.00 +0.071 A ENDBRANCH 27 32 BRANCH 27 34 ATOM 34 C LIG 1 -4.246 -0.423 2.437 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -3.985 -1.636 3.344 0.00 0.00 +0.008 C ATOM 36 C LIG 1 -3.226 0.665 2.773 0.00 0.00 +0.008 C ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 8