REMARK Name = BDB014512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.099 -1.510 -0.222 0.00 0.00 +0.251 C ATOM 2 N LIG 1 1.097 -1.723 0.435 0.00 0.00 -0.310 N ATOM 3 H LIG 1 1.254 -2.611 0.897 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.516 -0.387 -0.495 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.834 -2.803 -0.571 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -2.097 -2.499 -1.151 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -4.356 -3.080 -0.609 0.00 0.00 +0.072 A ATOM 8 C LIG 1 -3.049 -3.481 -0.976 0.00 0.00 +0.142 A ATOM 9 C LIG 1 -2.765 -4.823 -1.285 0.00 0.00 +0.047 A ATOM 10 C LIG 1 -3.773 -5.789 -1.218 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -5.072 -5.416 -0.872 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -5.357 -4.077 -0.581 0.00 0.00 +0.027 A BRANCH 7 16 ATOM 13 N LIG 1 -5.116 1.112 0.157 0.00 0.00 -0.178 NA ATOM 14 C LIG 1 -6.229 0.192 -0.226 0.00 0.00 +0.128 C ATOM 15 C LIG 1 -5.740 -1.054 -1.006 0.00 0.00 +0.122 C ATOM 16 N LIG 1 -4.687 -1.776 -0.269 0.00 0.00 -0.325 N ATOM 17 C LIG 1 -3.894 -1.011 0.716 0.00 0.00 +0.122 C ATOM 18 C LIG 1 -3.772 0.467 0.294 0.00 0.00 +0.128 C BRANCH 13 20 ATOM 19 C LIG 1 -4.769 2.513 -2.138 0.00 0.00 +0.215 C ATOM 20 S LIG 1 -5.150 2.696 -0.405 0.00 0.00 +0.029 S ATOM 21 O LIG 1 -4.061 3.418 0.218 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 -6.515 3.177 -0.303 0.00 0.00 -0.158 OA ENDBRANCH 13 20 ENDBRANCH 7 16 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 1.913 -0.604 0.896 0.00 0.00 +0.136 C BRANCH 23 24 ATOM 24 C LIG 1 3.185 -1.103 1.608 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 2.803 -2.009 2.660 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 2.234 -1.510 3.275 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.016 0.052 2.210 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 4.480 1.046 1.232 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 4.943 2.264 1.932 0.00 0.00 +0.120 C ATOM 30 C LIG 1 5.591 3.287 1.022 0.00 0.00 -0.030 A ATOM 31 C LIG 1 6.077 2.924 -0.247 0.00 0.00 -0.042 A ATOM 32 C LIG 1 6.699 3.884 -1.058 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.869 5.188 -0.601 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.417 5.546 0.673 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.883 1.520 -0.747 0.00 0.00 +0.051 C ATOM 36 C LIG 1 5.785 4.600 1.482 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.567 0.533 0.385 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 10